From 129816d25dd1191d21d2f92ecaf8a115566dce9c Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 23 Dec 2021 18:26:25 +0300 Subject: [PATCH 001/129] added remove relatives pipeline --- workflows/remove_relatives/Snakefile | 118 +++++++++++++++++++++++++++ 1 file changed, 118 insertions(+) create mode 100644 workflows/remove_relatives/Snakefile diff --git a/workflows/remove_relatives/Snakefile b/workflows/remove_relatives/Snakefile new file mode 100644 index 00000000..94565585 --- /dev/null +++ b/workflows/remove_relatives/Snakefile @@ -0,0 +1,118 @@ +from os.path import join + +CHROMOSOMES = [str(i) for i in range(1, 23)] +PLINK_FORMATS = ['bed', 'bim', 'fam'] +PLINK_FORMATS_EXT = ['bed', 'bim', 'fam', 'nosex'] + +REF_DIR = config["ref_dir"] +AFFYMETRIX_CHIP = join(REF_DIR, config["reference"]["affymetrix_chip"]["file"]) +LIFT_CHAIN = join(REF_DIR, config["reference"]["lift_chain"]["file"]) +GRCH37_FASTA = join(REF_DIR, config["reference"]["GRCh37_fasta"]["file"]) +IS_CLIENT = config["mode"] == "client" +USE_SIMULATED_IBD = config["use_simulated_ibd"] if "use_simulated_ibd" in config else False +GENETIC_MAP = join(REF_DIR, config["reference"]["GENETIC_MAP"]["file"]) +GENETIC_MAP_GRCH37 =join(REF_DIR, config["reference"]["genetic_map_GRCh37"]["file"]) +REF_VCF = join(REF_DIR, config["reference"]["vcfRef"]["file"]) +REF_HAPS = join(REF_DIR, config["reference"]["refHaps"]["file"]) +CMMAP = join(REF_DIR, config["reference"]["cmmap"]["file"]) +SITE_1000GENOME = join(REF_DIR, config["reference"]["SITE_1000GENOME"]["file"]) +flow = config["flow"] +is_client = config["mode"] == "client" +use_simulated_ibd = config["use_simulated_ibd"] if "use_simulated_ibd" in config else False +HAPMAP_PED = join(REF_DIR, config["reference"]["hapmap_ped"]["file"]) +HAPMAP_MP = join(REF_DIR, config["reference"]["hapmap_mp"]["file"]) +HAPMAP_FAM = join(REF_DIR, config["reference"]["hapmap_fam"]["file"]) +PEDSIM_MAP = join(REF_DIR, config["reference"]["pedsim_map"]["file"]) + +print('execution mode is: ' + config["mode"]) + + +assembly = config['assembly'] +need_remove_imputation = config['remove_imputation'] +# WARNING: if need_imputation=True, then need_phase should also be true +need_phase = config['phase'] +need_imputation = config['impute'] + +_IDEAL_LARGE_MEM_GB = 20 + + +# if available, return the ideal pretty-large amount for most jobs (20GB) +def _mem_gb_for_ram_hungry_jobs(): + return min(_IDEAL_LARGE_MEM_GB, config["mem_gb"]) + + +rule all: + input: + data="background.vcf.gz", + list="list.samples" + +rule intersect: + input: + hd_genotype_chip=AFFYMETRIX_CHIP, + vcfRef=REF_VCF + output: "phased/chr{chrom}.phased.vcf.gz" + conda: "../../envs/bcftools.yaml" + shell: + """ + bcftools isec -n=2 -w1 -r {wildcards.chrom} -O z -o {output} {input.vcfRef} {input.hd_genotype_chip} + """ + + +rule merge_background: + input: + data=expand("phased/chr{chrom}.phased.vcf.gz", chrom=CHROMOSOMES) + output: + "input.vcf.gz" + params: + list="phased/phased.merge.list" + conda: + "../../envs/bcftools.yaml" + shell: + """ + # for now just skip empty files + true > {params.list} && \ + for i in {input.data}; do + if [ -s $i ] + then + echo $i >> {params.list} + else + continue + fi + done + bcftools concat -f {params.list} -O z -o {output} + """ + +include: "../../rules/preprocessing.smk" +if flow == 'ibis': + include: "../../rules/relatives_ibis.smk" +elif flow == 'germline': + include: "../../rules/relatives.smk" +elif flow == 'ibis_king': + include: "../../rules/relatives_ibis_king.smk" + +rule clean_relatives: + input: + relatives = "results/relatives.tsv" + output: + remove_list = temp("remove_list.txt") + conda: + "../../envs/remove_relatives.yaml" + script: + "../../scripts/remove_relatives.py" + +rule create_chip: + input: + remove_list = "remove_list.txt", + background = "input.vcf.gz" + output: + back = "background.vcf.gz", + list_samples = "list.samples" + params: + list="pedsim/phased/phased.merge.list" + conda: + "../../envs/bcftools.yaml" + shell: + """ + bcftools view {input.background} --force-samples --samples-file {input.remove_list} -O z -o {output.back} + bcftools query --list-samples {output.back} > list.samples + """ From d232f015693c60748e402a97d567b7ac6b3d7162 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 23 Dec 2021 18:28:47 +0300 Subject: [PATCH 002/129] Add files via upload --- workflows/simbig/Snakefile | 175 ++ workflows/simbig/all.tsv | 2318 +++++++++++++++++++++ workflows/simbig/ceph_unrelated.tsv | 39 + workflows/simbig/ceph_unrelated_all.tsv | 84 + workflows/simbig/config.yaml | 119 ++ workflows/simbig/cwl/config.json | 12 + workflows/simbig/cwl/simulation.cwl | 37 + workflows/simbig/eu.tsv | 399 ++++ workflows/simbig/params/relatives_big.def | 9 + 9 files changed, 3192 insertions(+) create mode 100644 workflows/simbig/Snakefile create mode 100644 workflows/simbig/all.tsv create mode 100644 workflows/simbig/ceph_unrelated.tsv create mode 100644 workflows/simbig/ceph_unrelated_all.tsv create mode 100644 workflows/simbig/config.yaml create mode 100644 workflows/simbig/cwl/config.json create mode 100644 workflows/simbig/cwl/simulation.cwl create mode 100644 workflows/simbig/eu.tsv create mode 100644 workflows/simbig/params/relatives_big.def diff --git a/workflows/simbig/Snakefile b/workflows/simbig/Snakefile new file mode 100644 index 00000000..7932aa1f --- /dev/null +++ b/workflows/simbig/Snakefile @@ -0,0 +1,175 @@ +import os +from os.path import join +import random +import string +import json + +REF_DIR = config["ref_dir"] +CHIP = config["chip"] +REF_VCF = join(REF_DIR, config["reference"]["vcfRef"]["file"]) +PEDSIM_MAP = join(REF_DIR, config["reference"]["pedsim_map"]["file"]) +CHROMOSOMES = [str(i) for i in range(1, 23)] +DEF_FILE = config['sim_params_file'] + +names = [] +def generate_code(): + length = 6 + while True: + code = ''.join(random.choices(string.ascii_uppercase, k=length)) + if not(code in names): + break + names.append(code) + return code + +def get_num_runs(def_file): + with open("list.samples", "r") as f: + lines = f.readlines() + samples = [line.rstrip() for line in lines] + total_founders = len(samples) + + with open(f"{def_file}", "r") as f: + lines = f.readlines() + runs = int(lines[0].split(" ")[2]) + founders = 0 + for line in lines[1:-1]: + ppl = int(line.split(" ")[2]) + if ppl == 0: + ppl = 1 + founders += ppl + founders += 1 + founders *= runs + num_chips = int(total_founders / founders) + print(f"Number of runs: {num_chips}") + return num_chips, founders + +def prepare_folders(num_runs, def_file): + if not os.path.exists("background"): + os.makedirs("background") + for i in range(num_runs): + if not os.path.exists(f"gen{i}"): + os.makedirs(f"gen{i}") + os.system(f"cp -R params gen{i}/params") + with open(f"{def_file}", "r") as f: + lines = f.readlines() + first = lines[0].split(" ") + name = generate_code() + first[1] = name + lines[0] = " ".join(first) + with open(f"gen{i}/params/relatives_big.def", "w") as f: + f.write("\n".join(lines)) + +NUM_RUNS, NUM_FOUNDERS = get_num_runs(DEF_FILE) +prepare_folders(NUM_RUNS, DEF_FILE) + +rule all: + input: + "generated.vcf.gz", + "generated.vcf.gz.csi" + +rule intersect: + input: + hd_genotype_chip=CHIP, + vcfRef=REF_VCF + output: + temp("pedsim/phased/chr{chrom}.phased.vcf.gz") + conda: + "../../envs/bcftools.yaml" + shell: + """ + bcftools isec -n=2 -w1 -r {wildcards.chrom} -O z -o {output} {input.vcfRef} {input.hd_genotype_chip} + """ + + +rule merge_background: + input: + data=expand("pedsim/phased/chr{chrom}.phased.vcf.gz", chrom=CHROMOSOMES) + output: + temp("pedsim/phased/background.vcf.gz") + params: + list="pedsim/phased/phased.merge.list" + conda: + "../../envs/bcftools.yaml" + shell: + """ + # for now just skip empty files + true > {params.list} && \ + for i in {input.data}; do + if [ -s $i ] + then + echo $i >> {params.list} + else + continue + fi + done + bcftools concat -f {params.list} -O z -o {output} + """ + + +rule split_chip: + input: + back = "pedsim/phased/background.vcf.gz", + list = "list.samples", + def_file = expand("gen{runs}/params/relatives_big.def", runs = list(range(NUM_RUNS))) + num_runs = NUM_RUNS, + num_founders = NUM_FOUNDERS + + output: + expand("background/segment{runs}.vcf.gz", runs = list(range(NUM_RUNS))) + conda: + "../../envs/bcftools.yaml" + script: + "../../scripts/split_chip.py" + +rule simulate: + input: + _map=PEDSIM_MAP, + intf='params/nu_p_campbell.tsv', + seg = "background/segment{runs}.vcf.gz" + output: + temp('gen{runs}/data{runs}.vcf.gz'), + temp('gen{runs}/data{runs}.seg') + conda: + "../../envs/ped-sim.yaml" + shell: + """ + pedsim -d gen{wildcards.runs}/params/relatives_big.def -m {input._map} -i segment{wildcards.runs}.vcf.gz -o gen{wildcards.runs}/data{wildcards.runs} --intf {input.intf} --fam + """ + +rule convert: + input: + "gen{runs}/data{runs}.vcf.gz" + output: + temp("gen{runs}/data4merge{runs}.vcf.gz") + conda: + "../../envs/bcftools.yaml" + shell: + """ + bcftools convert gen{wildcards.runs}/data{wildcards.runs}.vcf.gz -O z -o gen{wildcards.runs}/data4merge{wildcards.runs}.vcf.gz + """ + +rule index: + input: + "gen{runs}/data4merge{runs}.vcf.gz" + output: + temp("gen{runs}/data4merge{runs}.vcf.gz.csi") + conda: + "../../envs/bcftools.yaml" + shell: + """ + bcftools index -f gen{wildcards.runs}/data4merge{wildcards.runs}.vcf.gz + """ + +rule merge: + input: + index = expand("gen{num_runs}/data4merge{num_runs}.vcf.gz.csi", num_runs=list(range(NUM_RUNS))), + samples = expand("gen{num_runs}/data4merge{num_runs}.vcf.gz", num_runs=list(range(NUM_RUNS))) + output: + "generated.vcf.gz", + "generated.vcf.gz.csi" + conda: + "../../envs/bcftools.yaml" + shell: + """ + bcftools merge --merge id {input.samples} -O z -o generated.vcf.gz + bcftools index -f generated.vcf.gz + """ diff --git 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+sim_params_file: params/Relatives.def +chip: background.vcf.gz +samples_file: samples.tsv +vcf_file: pedsim/simulated/reheaded_data.vcf.gz +use_simulated_ibd: True +use_rapid: False +use_ibis: False +ref_dir: /media/ref +azure_public_key: "?sv=2020-08-04&ss=f&srt=sco&sp=r&se=2022-08-08T14:35:53Z&st=2021-08-27T06:35:53Z&spr=https&sig=SjxrSn2KBuQYjYgT2ZZTHQ6IOhA%2BRUSvLIgog%2FH2Tnk%3D" +1000g_public_key: "?sv=2019-10-10&si=prod&sr=c&sig=9nzcxaQn0NprMPlSh4RhFQHcXedLQIcFgbERiooHEqM%3D" +reference: + GRCh37_fasta: + file: human_g1k_v37.fasta + url: https://dataset1000genomes.blob.core.windows.net/dataset/technical/reference/human_g1k_v37.fasta.gz + filesize: 892331003 + md5: 45f81df94f0408d082363e34a081ed81 + GRCh37_fasta_fai: + file: human_g1k_v37.fasta.fai + url: https://dataset1000genomes.blob.core.windows.net/dataset/technical/reference/human_g1k_v37.fasta.fai + filesize: 2746 + md5: 772484cc07983aba1355c7fb50f176d4 + GENETIC_MAP: + file: tables/genetic_map_hg19_withX.txt.gz + url: https://storage.googleapis.com/broad-alkesgroup-public/Eagle/downloads/tables/genetic_map_hg19_withX.txt.gz + filesize: 52604097 + md5: 930ba8e1435d54f68fb7a723fd3f0fa4 + mirror: + - https://data.broadinstitute.org/alkesgroup/Eagle/downloads/tables/genetic_map_hg19_withX.txt.gz + genetic_map_GRCh37: + file: genetic_map_GRCh37/genetic_map_GRCh37_chr{chrom}.txt + url: https://ftp-trace.ncbi.nih.gov/hapmap/recombination/2011-01_phaseII_B37/genetic_map_HapMapII_GRCh37.tar.gz + filesize: 37730100 + md5: 1bc10a34d985e68e1f38ceb137b87929 + vcfRef: + file: 1000genome/bcf/1000genome_chr{chrom}.bcf + url: https://dataset1000genomes.blob.core.windows.net/dataset/release/20130502/supporting/bcf_files/ALL.chr$chrom.phase3_shapeit2_mvncall_integrated_v5.20130502.genotypes.bcf + md5: [ + '01aa2085294f4ea536ffcbe10d358799', # 1 + 'a80e9a4c5803780a31af7f2792a8b477', # 2 + '5932947af13c1b36ab22bc8309f78edd', # 3 + 'ce56c2ff82096bf9a3cddf1fe58f3108', # 4 + '9d59acd79f332aeccba0948521b225d0', # 5 + 'c7dd6a87dcbb29101a94732f5cf39c33', # 6 + '87357436adcfcdfff11c7695e148b144', # 7 + 'b5ddd515912dc249d0e0ecb187369c0e', # 8 + 'fcc19b4c1694d93c69c42e1df0a044af', # 9 + 'e829cbaf375a03ab093b7757621fb664', # 10 + 'd34a8830e29a4b3acdb55cb61ddfa5b5', # 11 + '5edb5af56dca5e879e7269445a5f50f6', # 12 + '6e0ba8beb30e7b33d864a51f067c7909', # 13 + 'f5f251496e83d2cc706f2958dd0f8be2', # 14 + 'b87ad44ed1133eadab70f33fc1f317ae', # 15 + '11dead39b8afc14adbc27bd7ca8a03c7', # 16 + '25dd4a8365f426408acef6bf524e0783', # 17 + '15b1f7aa48f655d524db31ae109e9233', # 18 + 'a5513ae3019d1a42ef3f1dfbf4199005', # 19 + '60373f96173074bba27540ea099c4c7b', # 20 + 'c63dd9cf0018883b4492c70983c9c2cd', # 21 + '5fbd47ed6b9edc15690e5fba07da2796', # 22 + ] + expand_rule: + key: $chrom + values: [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22] + filesize: [1004154825, 1084633520, 914542487, 922149598, 817845111, 826636182, 750819249, 711662593, 556593410, 639802490, 633698676, 613099190, 460817078, 418899669, 378463530, 408443782, 358580396, 360946073, 295923706, 282457469, 180550985, 177178725] + refHaps: + file: Minimac/{chrom}.1000g.Phase3.v5.With.Parameter.Estimates.m3vcf.gz + lift_chain: + file: hg38ToHg19.over.chain.gz + url: http://hgdownload.cse.ucsc.edu/goldenpath/hg38/liftOver/hg38ToHg19.over.chain.gz + filesize: 1246411 + md5: ff3031d93792f4cbb86af44055efd903 + cmmap: + file: genetic_map_b37/genetic_map_chr{chrom}_combined_b37.txt + url: https://www.dropbox.com/s/slchsd0uyd4hii8/genetic_map_b37.zip + filesize: 50554370 + md5: 8d7d0bf2bfd13a39cad0e8d5012666a2 + SITE_1000GENOME: + file: 1000genome/allele_info/ALL.wgs.phase3_shapeit2_mvncall_integrated_v5c.20130502.sites.vcf.gz + url: https://dataset1000genomes.blob.core.windows.net/dataset/release/20130502/ALL.wgs.phase3_shapeit2_mvncall_integrated_v5c.20130502.sites.vcf.gz + filesize: 1458224240 + md5: d9c22df30ea810d5c7d98391e482d1a3 + hapmap_ped: + file: hapmap/ceu.ped + hapmap_mp: + file: hapmap/ceu.map + hapmap_fam: + file: hapmap/relations.txt + url: https://ftp-trace.ncbi.nih.gov/hapmap/phase_3/relationships_w_pops_121708.txt + filesize: 36765 + md5: a70333f0e0bd9d5a72a3a253895228b1 + affymetrix_chip: + file: 1000genome/affymetrix_chip/all.vcf.gz + url: https://dataset1000genomes.blob.core.windows.net/dataset/release/20130502/supporting/hd_genotype_chip/ALL.wgs.nhgri_coriell_affy_6.20140825.genotypes_has_ped.vcf.gz + filesize: 782884333 + md5: 019d00c28c1ff60906f72c11f7997c4c + pedsim_map: + file: refined_mf.simmap + url: https://github.com/cbherer/Bherer_etal_SexualDimorphismRecombination/raw/master/Refined_genetic_map_b37.tar.gz + filesize: 41278300 + md5: 39e6e8620d616362875f2538eae2f279 + bundle: + file: ref.tar.gz + url: https://bioinformatics.file.core.windows.net/bundles/ref.tar.gz + filesize: 3799046878 + md5: 1863f8d20c3cf281b2d87c7fe817bae6 + picard: + file: picard.jar + url: https://github.com/broadinstitute/picard/releases/download/2.26.2/picard.jar diff --git a/workflows/simbig/cwl/config.json b/workflows/simbig/cwl/config.json new file mode 100644 index 00000000..6e96a942 --- /dev/null +++ b/workflows/simbig/cwl/config.json @@ -0,0 +1,12 @@ +{ + "reference": { + "class": "Directory", + "basename": "ref", + "path": "/media/ref" + }, + "simulation_result": { + "class": "Directory", + "basename": "simulation_result", + "path": "/media/simulation_results" + } +} \ No newline at end of file diff --git a/workflows/simbig/cwl/simulation.cwl b/workflows/simbig/cwl/simulation.cwl new file mode 100644 index 00000000..d05b464b --- /dev/null +++ b/workflows/simbig/cwl/simulation.cwl @@ -0,0 +1,37 @@ +#!/usr/bin/env cwl-runner + +class: CommandLineTool +id: "GRAPE" +label: "GRAPE simulation" +cwlVersion: v1.1 +doc: | + A Docker container for the GRAPE simulation workflow. See the [GRAPE](https://github.com/genxnetwork/grape) GitHub repo for more information. +requirements: + DockerRequirement: + dockerPull: genxnetwork/grape:v1.4 + NetworkAccess: + networkAccess: true + EnvVarRequirement: + envDef: + SINGULARITY_TMPDIR: /tmp + InitialWorkDirRequirement: + listing: + - $(inputs.reference) +inputs: + [] +outputs: + simulation_result: + type: Directory + outputBinding: + glob: "results" +baseCommand: + [ + "/src/repo/launcher.py", + "simulate", + "--flow", "ibis", + "--conda-prefix", "/tmp", + "--configfile", "/src/repo/config.yaml", + "--assembly", "hg37", + "--ref-directory", "ref", + "--real-run" + ] \ No newline at end of file diff --git a/workflows/simbig/eu.tsv b/workflows/simbig/eu.tsv new file mode 100644 index 00000000..a2b0f5d1 --- /dev/null +++ b/workflows/simbig/eu.tsv @@ -0,0 +1,399 @@ +HG00112 +HG00117 +HG00124 +HG00129 +HG00131 +HG00136 +HG00143 +HG00148 +HG00150 +HG00155 +HG00097 +HG00100 +HG00105 +HG00109 +HG00111 +HG00116 +HG00123 +HG00128 +HG00130 +HG00159 +HG00231 +HG00236 +HG00243 +HG00248 +HG00250 +HG00255 +HG00262 +HG00232 +HG00135 +HG00142 +HG00147 +HG00154 +HG00096 +HG00104 +HG00237 +HG00244 +HG00249 +HG00251 +HG00256 +HG00263 +HG01789 +HG01791 +NA06994 +NA07000 +NA07029 +NA12827 +NA07031 +NA12865 +NA07048 +NA12872 +NA07055 +NA12877 +NA07346 +NA12889 +NA07435 +NA12891 +NA10837 +NA11893 +NA11918 +NA11920 +NA11932 +NA11994 +NA12005 +NA12043 +NA12144 +NA10857 +NA10864 +NA11829 +NA11831 +NA11843 +NA11881 +NA12156 +NA12264 +NA12283 +NA12341 +NA07051 +NA07056 +NA07347 +NA12155 +NA12752 +NA12249 +NA12776 +NA12275 +NA12815 +NA12282 +NA10838 +NA12287 +NA10840 +NA12340 +NA10845 +NA12751 +NA10852 +NA12763 +NA06995 +NA12775 +NA07037 +NA12802 +NA12485 +NA12814 +NA12707 +NA12376 +NA12740 +NA12383 +NA12489 +NA12718 +NA12749 +NA12864 +NA12890 +NA11917 +NA11931 +NA11993 +NA12004 +NA10856 +NA10863 +NA11830 +NA11892 +NA10851 +NA20503 +NA20508 +NA20510 +NA20515 +NA20522 +NA20527 +NA20534 +NA20762 +NA20767 +NA20774 +NA20786 +NA20798 +NA20801 +NA20806 +NA20813 +NA20818 +NA20766 +NA20539 +NA20773 +NA20541 +NA20778 +NA20589 +NA20785 +NA20755 +NA20792 +NA20832 +NA20797 +NA20800 +NA20502 +NA20507 +NA20538 +NA20540 +NA20588 +NA20754 +NA20759 +NA20761 +NA20514 +NA20519 +NA20521 +NA20526 +NA20533 +NA20805 +NA20812 +NA20829 +NA20831 +HG00157 +HG00234 +HG00107 +HG00114 +HG00119 +HG00121 +HG00126 +HG00133 +HG00138 +HG00140 +HG00145 +HG00152 +HG00099 +HG00102 +HG00239 +HG00246 +HG00253 +HG00258 +HG00260 +HG00265 +HG00113 +HG00118 +HG00120 +HG00125 +HG00098 +HG00101 +HG00106 +HG00132 +HG00137 +HG00144 +HG00149 +HG00151 +HG00156 +HG00238 +HG00240 +HG00245 +HG00252 +HG00257 +HG00264 +HG00233 +HG00108 +HG00110 +HG00115 +HG00122 +HG00127 +HG00103 +HG00242 +HG00247 +HG00254 +HG00259 +HG00261 +HG00158 +HG00160 +HG00235 +HG00134 +HG00139 +HG00141 +HG00146 +HG00153 +HG02215 +HG01334 +HG01790 +NA06985 +NA06997 +NA07022 +NA07034 +NA07349 +NA10830 +NA10835 +NA12761 +NA12766 +NA12778 +NA12812 +NA12817 +NA12343 +NA12348 +NA12386 +NA12413 +NA12716 +NA12829 +NA12843 +NA12874 +NA12146 +NA12273 +NA12329 +NA12336 +NA10859 +NA10861 +NA11840 +NA10842 +NA10847 +NA10854 +NA12045 +NA12057 +NA11919 +NA11933 +NA11995 +NA12006 +NA12044 +NA12056 +NA12145 +NA12234 +NA12239 +NA12272 +NA12335 +NA12342 +NA06984 +NA06989 +NA06991 +NA07014 +NA07019 +NA10860 +NA10865 +NA11832 +NA11882 +NA11894 +NA12753 +NA12760 +NA12777 +NA12828 +NA12347 +NA12400 +NA12708 +NA12739 +NA10839 +NA10846 +NA10853 +NA07045 +NA07348 +NA12830 +NA12842 +NA12873 +NA12878 +NA12892 +NA20536 +NA20543 +NA20581 +NA20586 +NA20752 +NA20757 +NA20764 +NA20769 +NA20771 +NA20783 +NA20790 +NA20795 +NA20803 +NA20808 +NA20810 +NA20815 +NA20822 +NA20827 +NA20512 +NA20517 +NA20524 +NA20529 +NA20531 +NA20505 +NA12344 +NA12375 +NA12399 +NA12414 +NA12546 +NA12717 +NA12748 +NA12750 +NA12762 +NA12767 +NA12801 +NA12813 +NA12818 +NA11930 +NA11992 +NA12003 +NA12046 +NA12058 +NA07340 +NA07345 +NA07357 +NA10831 +NA10836 +NA12154 +NA12248 +NA12274 +NA12286 +NA06986 +NA06993 +NA10843 +NA10850 +NA10855 +NA11839 +NA11891 +NA12832 +NA12875 +NA20802 +NA20807 +NA20814 +NA20819 +NA20821 +NA20826 +NA20763 +NA20768 +NA20770 +NA20775 +NA20787 +NA20799 +NA20509 +NA20511 +NA20516 +NA20528 +NA20530 +NA20535 +NA20504 +NA20542 +NA20585 +NA20756 +NA20537 +NA20544 +NA20582 +NA20587 +NA20753 +NA20758 +NA20760 +NA20506 +NA20804 +NA20809 +NA20811 +NA20816 +NA20828 +NA20513 +NA20518 +NA20520 +NA20525 +NA20532 +NA20765 +NA20772 +NA20796 diff --git a/workflows/simbig/params/relatives_big.def b/workflows/simbig/params/relatives_big.def new file mode 100644 index 00000000..4f7e496b --- /dev/null +++ b/workflows/simbig/params/relatives_big.def @@ -0,0 +1,9 @@ +def first 1 8 +1 0 1 +2 0 1 +3 0 1 +4 0 1 +5 0 1 +6 0 1 +7 0 1 +8 1 1875 From ce4112c50cee8a12407e553693d653f413dce881 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 23 Dec 2021 18:30:26 +0300 Subject: [PATCH 003/129] added new scripts --- scripts/remove_relatives.py | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 scripts/remove_relatives.py diff --git a/scripts/remove_relatives.py b/scripts/remove_relatives.py new file mode 100644 index 00000000..50d7a2fc --- /dev/null +++ b/scripts/remove_relatives.py @@ -0,0 +1,23 @@ +import pandas as pd +import networkx as nx +relatives = pd.read_csv('./relatives.tsv', sep = '\t') +total_rel = len(list(set(list(relatives['id1'].unique()) + list(relatives['id2'].unique())))) +relatives = relatives.loc[relatives.final_degree < 7] +G = nx.Graph() +G.add_weighted_edges_from(zip(relatives.id1, relatives.id2, relatives.final_degree)) + +def rm_node(g): + remove_list = [] + degree_dict = {node:val for (node, val) in g.degree()} + while max(degree_dict.values()) > 0: + degree_dict = {node:val for (node, val) in g.degree()} + max_node = max(degree_dict, key=degree_dict.get) + remove_list.append(max_node) + g.remove_node(max_node) + return remove_list + +remove_list = rm_node(G) +print(f"{total_rel - len(remove_list)} out of {total_rel} relatives left after cleaning, {len(remove_list)} was removed!") + +with open('./remove_list.txt', 'w') as rm: + rm.write('\n'.join(remove_list)) From afa7ec082c93f5808317b24d91b3d193a374c94c Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 23 Dec 2021 18:32:53 +0300 Subject: [PATCH 004/129] Create split_chip.py --- scripts/split_chip.py | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 scripts/split_chip.py diff --git a/scripts/split_chip.py b/scripts/split_chip.py new file mode 100644 index 00000000..8b2ab736 --- /dev/null +++ b/scripts/split_chip.py @@ -0,0 +1,19 @@ +import os +import json + +def split_chip(): + num_runs = snakemake.input['num_runs'] + num_founders = snakemake.input['num_founders'] + with open('list.samples', "r") as f: + lines = f.readlines() + samples_list = [line.rstrip() for line in lines] + for i in range(0, (num_runs)*(num_founders), num_founders): + sample = samples_list[i:i + num_founders] + with open("sample.txt", "w") as s: + s.write("\n".join(sample)) + seg = int(i/num_founders) + print(f"Working on segment{seg}.vcf.gz...") + os.system(f"bcftools view -S sample.txt pedsim/phased/background.vcf.gz > background/segment{seg}.vcf.gz --force-samples") + +if __name__ == '__main__': + split_chip() From 705099ca9b6baffa7c0074b57a36d93440efcd5a Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 23 Dec 2021 18:35:11 +0300 Subject: [PATCH 005/129] Update launcher.py --- launcher.py | 42 +++++++++++++++++++++++++++++++++--------- 1 file changed, 33 insertions(+), 9 deletions(-) diff --git a/launcher.py b/launcher.py index e0720742..d9272cbc 100644 --- a/launcher.py +++ b/launcher.py @@ -1,4 +1,4 @@ -import snakemake +import Snakefile import datetime import psutil import argparse @@ -6,11 +6,13 @@ import os from inspect import getsourcefile + # Returns an integer value for total available memory, in GB. def total_memory_gb(): n_bytes = psutil.virtual_memory().total return int(n_bytes / (1024 * 1024 * 1024)) + def get_parser_args(): parser = argparse.ArgumentParser() @@ -232,9 +234,15 @@ def get_parser_args(): help='Download all references as single file' ) + parser.add_argument( + '--chip', + default="background.vcf.gz", + help='Path to chip file' + ) + args = parser.parse_args() - valid_commands = ['preprocess', 'find', 'simulate', 'hapmap', 'reference', 'bundle'] + valid_commands = ['preprocess', 'find', 'simulate', 'hapmap', 'reference', 'bundle', 'simbig', 'remove_relatives'] if args.command not in valid_commands: raise RuntimeError(f'command {args.command} not in list of valid commands: {valid_commands}') @@ -248,7 +256,6 @@ def get_parser_args(): def copy_file(working_dir, file_path): - samples_name = os.path.split(file_path)[-1] samples_path = os.path.join(working_dir, samples_name) if not os.path.exists(samples_path): @@ -256,7 +263,6 @@ def copy_file(working_dir, file_path): def copy_input(input_dir, working_dir, samples_file): - input_name = os.path.split(input_dir)[-1] dest_path = os.path.join(working_dir, input_name) if not os.path.exists(dest_path): @@ -297,6 +303,19 @@ def copy_input(input_dir, working_dir, samples_file): os.path.join(args.directory, 'config.yaml') ) + if args.command == 'simbig': + copy_input( + os.path.join(current_path, 'workflows/simbig/params'), + args.directory, os.path.join(current_path, 'workflows/simbig/', args.sim_samples_file) + ) + # for some reason launching with docker from command line + # sets root directory for 'configfile' directive in bundle.Snakefile as snakemake.workdir + # therefore config.yaml must be in snakemake.workdir + shutil.copy( + os.path.join(current_path, 'workflows/simbig/config.yaml'), + os.path.join(args.directory, 'config.yaml') + ) + if args.command == 'hapmap': # for some reason launching with docker from command line # sets root directory for 'configfile' directive in Snakefile as snakemake.workdir @@ -309,7 +328,7 @@ def copy_input(input_dir, working_dir, samples_file): if args.command == 'preprocess': shutil.copy(args.vcf_file, os.path.join(args.directory, 'input.vcf.gz')) - if args.command in ['preprocess', 'find', 'reference', 'bundle']: + if args.command in ['preprocess', 'find', 'reference', 'bundle', 'remove_relatives']: if args.directory != '.': shutil.copy(os.path.join(current_path, 'config.yaml'), os.path.join(args.directory, 'config.yaml')) @@ -319,7 +338,9 @@ def copy_input(input_dir, working_dir, samples_file): 'simulate': 'workflows/pedsim/Snakefile', 'hapmap': 'workflows/hapmap/Snakefile', 'reference': 'workflows/reference/Snakefile', - 'bundle': 'workflows/bundle/Snakefile' + 'bundle': 'workflows/bundle/Snakefile', + 'simbig': 'workflows/simbig/Snakefile', + 'remove_relatives': 'workflows/remove_relatives/Snakefile' } if args.client: @@ -349,10 +370,13 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['mem_gb'] = args.memory if args.ref_directory != '': config_dict['ref_dir'] = args.ref_directory + if args.chip != '': + config_dict['chip'] = args.chip + if args.flow not in ['germline', 'ibis', 'ibis_king']: raise ValueError(f'--flow can be one of the ["germline", "ibis", "ibis_king"] and not {args.flow}') config_dict['flow'] = args.flow - if args.command in ['preprocess', 'simulate', 'hapmap', 'reference', 'bundle']: + if args.command in ['preprocess', 'simulate', 'hapmap', 'reference', 'bundle', 'simbig', 'remove_relatives']: config_dict['remove_imputation'] = args.remove_imputation config_dict['impute'] = args.impute config_dict['phase'] = args.phase @@ -363,7 +387,7 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['ibis_seg_len'] = args.ibis_seg_len config_dict['ibis_min_snp'] = args.ibis_min_snp - if not snakemake.snakemake( + if not Snakefile.snakemake( snakefile=snakefile, configfiles=[args.configfile or 'config.yaml'], config=config_dict, @@ -388,4 +412,4 @@ def copy_input(input_dir, working_dir, samples_file): print(args) end_time = datetime.datetime.now() - print("--- Pipeline running time: %s ---" % (str(end_time - start_time))) \ No newline at end of file + print("--- Pipeline running time: %s ---" % (str(end_time - start_time))) From f6d5b30f211de88d3f339bca946fcc6c4e3c19d6 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 23 Dec 2021 18:36:32 +0300 Subject: [PATCH 006/129] added new commands for big data generation --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index d9272cbc..5f236137 100644 --- a/launcher.py +++ b/launcher.py @@ -1,4 +1,4 @@ -import Snakefile +import snakemake import datetime import psutil import argparse From fa19474f0cd138d96a3eeb52ad1830dad9f17ef4 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 23 Dec 2021 18:40:45 +0300 Subject: [PATCH 007/129] Update launcher.py --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 5f236137..39f2d9f9 100644 --- a/launcher.py +++ b/launcher.py @@ -387,7 +387,7 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['ibis_seg_len'] = args.ibis_seg_len config_dict['ibis_min_snp'] = args.ibis_min_snp - if not Snakefile.snakemake( + if not snakemake.snakemake( snakefile=snakefile, configfiles=[args.configfile or 'config.yaml'], config=config_dict, From b8109b48fb9dbac86a2fcb4222462985464832b8 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 14 Jan 2022 14:02:39 +0300 Subject: [PATCH 008/129] Create ibis_mapping.py --- scripts/ibis_mapping.py | 48 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 48 insertions(+) create mode 100644 scripts/ibis_mapping.py diff --git a/scripts/ibis_mapping.py b/scripts/ibis_mapping.py new file mode 100644 index 00000000..fb4a2b2b --- /dev/null +++ b/scripts/ibis_mapping.py @@ -0,0 +1,48 @@ +import pandas +import numpy +import os +import re + +def bim_mapping(bim_file: str, cm_path: str, output_path: str): + """bim file mapping. + Args: + bim_file: .bim file path + cm_path: path to flder where all map file chromosomes are located + output_path: output .bim file + """ + def atoi(text): + return int(text) if text.isdigit() else text + + def natural_keys(text): + return [atoi(c) for c in re.split(r'(\d+)', text)] + chromosomes_map = [] + cmss = [] + bim = pandas.read_table(bim_file, header=None) + chromosomes = os.listdir(cm_path) + chromosomes.sort(key = natural_keys) + for chr in chromosomes: + map = pandas.read_table(os.path.join(cm_path, chr)) + chromosomes_map.append(map) + for chr in list(bim.iloc[:, 0].unique()): + chrom = bim[bim.iloc[:, 0] == chr] + pos = chrom.iloc[:, 3].values + cms = numpy.interp(pos, chromosomes_map[chr-1].iloc[:, 1].values, chromosomes_map[chr-1].iloc[:, -1].values) + + eps = 1e-7 + new_cms = [] + for i in range(0, cms.shape[0]): + if i == 0: + new_cms.append(cms[i]) + continue + + if new_cms[-1] >= cms[i]: + new_cms.append(new_cms[-1] + eps) + else: + new_cms.append(cms[i]) + + print(f'cms of len {len(cms)} after:') + + cmss += new_cms + bim.iloc[:, 2] = cmss + bim.to_csv(output_path, sep="\t", header=False, index=False) + From 42485a3444e6813e27d5c0415355efb931c5b75e Mon Sep 17 00:00:00 2001 From: Jahysama Date: Wed, 26 Jan 2022 16:56:37 +0300 Subject: [PATCH 009/129] added parallelization --- launcher.py | 8 ++ rules/filter.smk | 93 ++++++++++---------- rules/preprocessing.smk | 145 +++++++++++++++++++++++--------- workflows/preprocess2/Snakefile | 1 + 4 files changed, 166 insertions(+), 81 deletions(-) diff --git a/launcher.py b/launcher.py index 39f2d9f9..669d63b8 100644 --- a/launcher.py +++ b/launcher.py @@ -240,6 +240,12 @@ def get_parser_args(): help='Path to chip file' ) + parser.add_argument( + '--num_batches', + default="10", + help='Number of batches for dataset to be cut in' + ) + args = parser.parse_args() valid_commands = ['preprocess', 'find', 'simulate', 'hapmap', 'reference', 'bundle', 'simbig', 'remove_relatives'] @@ -372,6 +378,8 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['ref_dir'] = args.ref_directory if args.chip != '': config_dict['chip'] = args.chip + if args.num_batches != '': + config_dict['num_batches'] = args.num_batches if args.flow not in ['germline', 'ibis', 'ibis_king']: raise ValueError(f'--flow can be one of the ["germline", "ibis", "ibis_king"] and not {args.flow}') diff --git a/rules/filter.smk b/rules/filter.smk index 17096c23..7ef3bdc3 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -1,12 +1,11 @@ - rule vcf_stats: input: - vcf="vcf/merged_lifted_id.vcf.gz" + vcf="vcf/segment{segment}.vcf.gz" output: - stats="stats/lifted_vcf.txt", - psc="stats/lifted_vcf.psc" + stats="stats/segment{segment}_lifted_vcf.txt", + psc="stats/segment{segment}_lifted_vcf.psc" params: - samples="vcf/merged_lifted.vcf.samples" + samples="vcf/segment{segment}_merged_lifted.vcf.samples" conda: "../envs/bcftools.yaml" shell: @@ -21,11 +20,11 @@ rule select_bad_samples: input: psc=rules.vcf_stats.output.psc output: - bad_samples="vcf/lifted_vcf.badsamples", - report="results/bad_samples_report.tsv" - log: "logs/vcf/select_bad_samples.log" + bad_samples="vcf/segment{segment}_lifted_vcf.badsamples", + report="results/segment{segment}_bad_samples_report.tsv" + log: "logs/vcf/segment{segment}_select_bad_samples.log" params: - samples="vcf/merged_lifted.vcf.samples" + samples="vcf/segment{segment}_merged_lifted.vcf.samples" conda: "../envs/evaluation.yaml" script: @@ -33,59 +32,65 @@ rule select_bad_samples: rule plink_filter: input: - vcf="vcf/merged_lifted_id.vcf.gz", + vcf="vcf/segment{segment}_segment.vcf.gz", bad_samples=rules.select_bad_samples.output.bad_samples - output: expand("plink/merged_filter.{ext}", ext=PLINK_FORMATS) + output: + bed = "plink/segment{segment}_merged_filter.bed", + bim = "plink/segment{segment}_merged_filter.bim", + fam = "plink/segment{segment}_merged_filter.fam" conda: "../envs/plink.yaml" params: - input = "merged", - out = "merged_filter" + input = "segment{segment}_merged", + out = "segment{segment}_merged_filter" log: - "logs/plink/plink_filter.log" + "logs/plink/segment{segment}_plink_filter.log" benchmark: - "benchmarks/plink/plink_filter.txt" + "benchmarks/plink/segment{segment}_plink_filter.txt" shell: """ plink --vcf {input.vcf} --freqx --out plink/{params.out} - plink --vcf {input.vcf} --remove {input.bad_samples} --geno 0.5 --hwe 0 --make-bed --keep-allele-order --out plink/{params.out} |& tee {log} """ rule pre_imputation_check: input: - "plink/merged_filter.bim" + "plink/segment{segment}_merged_filter.bim" params: SITE_1000GENOME output: - "plink/merged_filter.bim.chr", - "plink/merged_filter.bim.pos", - "plink/merged_filter.bim.force_allele", - "plink/merged_filter.bim.flip" + "plink/segment{segment}_merged_filter.bim.chr", + "plink/segment{segment}_merged_filter.bim.pos", + "plink/segment{segment}_merged_filter.bim.force_allele", + "plink/segment{segment}_merged_filter.bim.flip" log: - "logs/plink/pre_imputation_check.log" + "logs/plink/segment{segment}_pre_imputation_check.log" benchmark: - "benchmarks/plink/pre_imputation_check.txt" + "benchmarks/plink/segment{segment}_pre_imputation_check.txt" script: "../scripts/pre_imputation_check.py" rule plink_clean_up: input: - "plink/merged_filter.bim.chr", - "plink/merged_filter.bim.pos", - "plink/merged_filter.bim.force_allele", - "plink/merged_filter.bim.flip", - plink=expand("plink/merged_filter.{ext}", ext=PLINK_FORMATS) + "plink/segment{segment}_merged_filter.bim.chr", + "plink/segment{segment}_merged_filter.bim.pos", + "plink/segment{segment}_merged_filter.bim.force_allele", + "plink/segment{segment}_merged_filter.bim.flip", + bed="segment{segment}_plink/merged_filter.bed", + bim="plink/segment{segment}_merged_filter.bim", + fam="plink/segment{segment}_merged_filter.fam" output: - expand("{i}.{ext}", i="plink/merged_mapped", ext=PLINK_FORMATS) + "plink/segment{segment}_merged_mapped.bim", + "plink/segment{segment}_merged_mapped.bed", + "plink/segment{segment}_merged_mapped.fam" params: - input = "plink/merged_filter", - out = "plink/merged_mapped" + input = "plink/segment{segment}_merged_filter", + out = "plink/segment{segment}_merged_mapped" conda: "../envs/plink.yaml" log: - "logs/plink/plink_clean_up.log" + "logs/plink/segment{segment}_plink_clean_up.log" benchmark: - "benchmarks/plink/plink_clean_up.txt" + "benchmarks/plink/segment{segment}_plink_clean_up.txt" shell: """ # remove dublicates @@ -104,22 +109,24 @@ rule plink_clean_up: """ rule prepare_vcf: - input: "plink/merged_mapped.bim" + input: "plink/segment{segment}_merged_mapped.bim" output: - vcf="vcf/merged_mapped_sorted.vcf.gz", - temp_vcf=temp("vcf/merged_mapped_regions.vcf.gz"), - temp_vcf_csi=temp("vcf/merged_mapped_regions.vcf.gz.csi"), - alleled=temp(expand('plink/merged_mapped_alleled.{ext}', ext=PLINK_FORMATS)) + vcf="vcf/segment{segment}_merged_mapped_sorted.vcf.gz", + temp_vcf=temp("vcf/segment{segment}_merged_mapped_regions.vcf.gz"), + temp_vcf_csi=temp("vcf/segment{segment}_merged_mapped_regions.vcf.gz.csi"), + bed=temp("plink/segment{segment}_merged_mapped_alleled.bed"), + bim=temp("plink/segment{segment}_merged_mapped_alleled.bim"), + fam=temp("plink/segment{segment}_merged_mapped_alleled.fam") params: - input = "plink/merged_mapped", - vcf = 'vcf/merged_mapped_sorted.vcf.gz' + input = "plink/segment{segment}_merged_mapped", + vcf = "vcf/segment{segment}_merged_mapped_sorted.vcf.gz" conda: "../envs/bcf_plink.yaml" log: - plink="logs/plink/prepare_vcf.log", - vcf="logs/vcf/prepare_vcf.log" + plink="logs/plink/segment{segment}_prepare_vcf.log", + vcf="logs/vcf/segment{segment}_prepare_vcf.log" benchmark: - "benchmarks/plink/prepare_vcf.txt" + "benchmarks/plink/segment{segment}_prepare_vcf.txt" shell: """ plink --bfile {params.input} --a1-allele plink/merged_filter.bim.force_allele --make-bed --out plink/merged_mapped_alleled |& tee -a {log.plink} diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 497e149a..ebc34630 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -1,6 +1,51 @@ +rule get_lists: + input: + vcf="input.vcf.gz" + output: + samples=expand("vcf/segment{segment}.txt",segment=list(range(1,int(NUM_BATCHES)+1))) + params: + num_batches=NUM_BATCHES + conda: + "../envs/bcftools.yaml" + shell: + """ + bcftools query --list-samples input.vcf.gz >> vcf/samples.txt + total_lines=$(wc -l < vcf/samples.txt) + num_files={params.num_batches} + ((lines_per_file = (total_lines + num_files - 1) / num_files)) + split -l $lines_per_file vcf/samples.txt vcf/segment --additional-suffix=.txt --numeric-suffixes=1 + for file in segment0[1-9].txt; do mv "$file" "${file/0/}"; done + """ + + + +Building DAG of jobs... +WorkflowError: +MissingInputException: Missing input files for rule split_into_segments: +vcf/segment[]_segment.txt +MissingInputException: Missing input files for rule split_into_segments: +vcf/segment[]_merged_mapped_sorted.txt + + + + + +rule split_into_segments: + input: + vcf="input.vcf.gz", + samples="vcf/segment{segment}.txt" + output: + vcf="vcf/segment{segment}.vcf.gz" + conda: + "../envs/bcftools.yaml" + shell: + """ + bcftools view -S {input.samples} {input.vcf} > {output.vcf} --force-samples + """ + rule recode_vcf: - input: vcf = 'input.vcf.gz' - output: vcf = 'vcf/merged_recoded.vcf.gz' + input: vcf='vcf/segment{segment}.vcf.gz' + output: vcf='vcf/segment{segment}_merged_recoded.vcf.gz' conda: "../envs/bcftools.yaml" shell: """ @@ -10,7 +55,7 @@ rule recode_vcf: echo "chr$i $i" >> chr_name_conv.txt done - bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t "^X,Y,XY,MT" -O z -o {output.vcf} + bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t "^X,Y,XY,MT" -O z -o {output.vcf} """ if need_remove_imputation: @@ -18,15 +63,15 @@ if need_remove_imputation: input: vcf=rules.recode_vcf.output['vcf'] output: - vcf='vcf/imputation_removed.vcf.gz' - log: "logs/vcf/remove_imputation.log" + vcf='vcf/segment{segment}_imputation_removed.vcf.gz' + log: "logs/vcf/remove_imputation{segment}.log" script: '../scripts/remove_imputation.py' else: rule copy_vcf: input: vcf=rules.recode_vcf.output['vcf'] output: - vcf='vcf/imputation_removed.vcf.gz' + vcf='vcf/segment{segment}_imputation_removed.vcf.gz' shell: """ cp {input.vcf} {output.vcf} @@ -35,27 +80,27 @@ else: if assembly == "hg38": rule liftover: input: - vcf='vcf/imputation_removed.vcf.gz' + vcf='vcf/segment{segment}_imputation_removed.vcf.gz' output: - vcf="vcf/merged_lifted.vcf.gz" + vcf="vcf/segment{segment}_merged_lifted.vcf.gz" singularity: "docker://genxnetwork/picard:stable" log: - "logs/liftover/liftover.log" + "logs/liftover/liftover{segment}.log" params: - mem_gb = _mem_gb_for_ram_hungry_jobs() + mem_gb=_mem_gb_for_ram_hungry_jobs() resources: - mem_mb = _mem_gb_for_ram_hungry_jobs() * 1024 + mem_mb=_mem_gb_for_ram_hungry_jobs() * 1024 shell: - """ - java -Xmx{params.mem_gb}g -jar /picard/picard.jar LiftoverVcf WARN_ON_MISSING_CONTIG=true MAX_RECORDS_IN_RAM=25000 I={input.vcf} O={output.vcf} CHAIN={LIFT_CHAIN} REJECT=vcf/rejected.vcf.gz R={GRCH37_FASTA} |& tee -a {log} - """ + """ + java -Xmx{params.mem_gb}g -jar /picard/picard.jar LiftoverVcf WARN_ON_MISSING_CONTIG=true MAX_RECORDS_IN_RAM=5000 I={input.vcf} O={output.vcf} CHAIN={LIFT_CHAIN} REJECT=vcf/chr{segment}_rejected.vcf.gz R={GRCH37_FASTA} |& tee -a {log} + """ else: rule copy_liftover: input: - vcf='vcf/imputation_removed.vcf.gz' + vcf='vcf/segment{segment}_imputation_removed.vcf.gz' output: - vcf="vcf/merged_lifted.vcf.gz" + vcf="vcf/segment{segment}_merged_lifted.vcf.gz" shell: """ cp {input.vcf} {output.vcf} @@ -63,14 +108,14 @@ else: rule recode_snp_ids: input: - vcf="vcf/merged_lifted.vcf.gz" + vcf="vcf/segment{segment}_merged_lifted.vcf.gz" output: - vcf="vcf/merged_lifted_id.vcf.gz" + vcf="vcf/segment{segment}_merged_lifted_id.vcf.gz" conda: "../envs/bcftools.yaml" shell: """ - bcftools annotate --set-id '%CHROM:%POS:%REF:%FIRST_ALT' {input.vcf} -O z -o {output.vcf} + bcftools annotate --set-id '%segment:%POS:%REF:%FIRST_ALT' {input.vcf} -O z -o {output.vcf} """ include: "../rules/filter.smk" @@ -80,9 +125,9 @@ if need_phase: else: rule copy_phase: input: - vcf="vcf/merged_mapped_sorted.vcf.gz" + vcf="vcf/segment{segment}_merged_mapped_sorted.vcf.gz" output: - vcf="phase/merged_phased.vcf.gz" + vcf="phase/segment{segment}_merged_phased.vcf.gz" shell: """ cp {input.vcf} {output.vcf} @@ -93,29 +138,29 @@ if need_imputation: else: rule copy_imputation: input: - vcf="phase/merged_phased.vcf.gz" + vcf="phase/segment{segment}_merged_phased.vcf.gz" output: - vcf="preprocessed/data.vcf.gz" + vcf="preprocessed/segment{segment}_data.vcf.gz" shell: - """ - cp {input.vcf} {output.vcf} - """ + """ + cp {input.vcf} {output.vcf} + """ rule convert_mapped_to_plink: input: - vcf="preprocessed/data.vcf.gz" + vcf="preprocessed/segment{segment}_data.vcf.gz" output: - bed="preprocessed/data.bed", - fam="preprocessed/data.fam", - bim="preprocessed/data.bim" + bed="preprocessed/segment{segment}_data.bed", + fam="preprocessed/segment{segment}_data.fam", + bim="preprocessed/segment{segment}_data.bim" params: - out = "preprocessed/data" + out="preprocessed/segment{segment}_data" conda: "../envs/plink.yaml" log: - "logs/plink/convert_mapped_to_plink.log" + "logs/plink/convert_mapped_to_plink{segment}.log" benchmark: - "benchmarks/plink/convert_mapped_to_plink.txt" + "benchmarks/plink/convert_mapped_to_plink{segment}.txt" shell: """ plink --vcf {input} --make-bed --out {params.out} |& tee {log} @@ -125,17 +170,41 @@ rule ibis_mapping: input: bim=rules.convert_mapped_to_plink.output['bim'] params: - input = "preprocessed/data", - genetic_map_GRCh37 = expand(GENETIC_MAP_GRCH37, chrom=CHROMOSOMES) + input="preprocessed/segement{segment}_data", + genetic_map_GRCh37=expand(GENETIC_MAP_GRCH37,chrom=CHROMOSOMES) conda: "../envs/ibis.yaml" output: - "preprocessed/data_mapped.bim" + "preprocessed/segment{segment}_data_mapped.bim" log: - "logs/ibis/run_ibis_mapping.log" + "logs/ibis/run_ibis_mapping{segment}.log" benchmark: - "benchmarks/ibis/run_ibis_mapping.txt" + "benchmarks/ibis/run_ibis_mapping{segment}.txt" shell: """ (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} """ + +seg = glob_wildcards("preprocessed/segment{segment}_data.bed") + + + + +rule merge_segments: + input: + segments_bim_mapped=expand("preprocessed/segment{segment}_data_mapped.bim", segment=seg), + segments_bed=expand("preprocessed/segment{segment}_data.bed",segment=seg), + segments_fam=expand("preprocessed/segment{segment}_data.fam",segment=seg) + output: + bed="preprocessed/data.bed", + fam="preprocessed/data.fam", + bim="preprocessed/data.bim" + params: + seg = expand("preprocessed/segment{segment}_data",segment=seg) + conda: + "../envs/plink.yaml" + shell: + """ + for file in preprocessed/segment*_data_mapped.bim; do mv "$file" "${file/_mapped/}"; done + plink --merge-list {params.seg} --make-bed --out data + """ \ No newline at end of file diff --git a/workflows/preprocess2/Snakefile b/workflows/preprocess2/Snakefile index ea0643ba..d198c3e6 100644 --- a/workflows/preprocess2/Snakefile +++ b/workflows/preprocess2/Snakefile @@ -5,6 +5,7 @@ PLINK_FORMATS = ['bed', 'bim', 'fam'] PLINK_FORMATS_EXT = ['bed', 'bim', 'fam', 'nosex'] REF_DIR = config["ref_dir"] +NUM_BATCHES = config["num_batches"] LIFT_CHAIN = join(REF_DIR, config["reference"]["lift_chain"]["file"]) GRCH37_FASTA = join(REF_DIR, config["reference"]["GRCh37_fasta"]["file"]) IS_CLIENT = config["mode"] == "client" From 2d094baa7b8de8eb32d3cb4db51f2646dad9d948 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Wed, 26 Jan 2022 17:01:46 +0300 Subject: [PATCH 010/129] added prallelization --- rules/dag.pdf | Bin .../log/2022-01-19T162424.154483.snakemake.log | 3 +++ workflows/preprocess2/dag.pdf | Bin 3 files changed, 3 insertions(+) create mode 100644 rules/dag.pdf create mode 100644 workflows/preprocess2/.snakemake/log/2022-01-19T162424.154483.snakemake.log create mode 100644 workflows/preprocess2/dag.pdf diff --git a/rules/dag.pdf b/rules/dag.pdf new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/workflows/preprocess2/.snakemake/log/2022-01-19T162424.154483.snakemake.log b/workflows/preprocess2/.snakemake/log/2022-01-19T162424.154483.snakemake.log new file mode 100644 index 00000000..ccd8fba3 --- /dev/null +++ b/workflows/preprocess2/.snakemake/log/2022-01-19T162424.154483.snakemake.log @@ -0,0 +1,3 @@ +KeyError in line 7 of /home/kosar/Desktop/grape/workflows/preprocess2/Snakefile: +'ref_dir' + File "/home/kosar/Desktop/grape/workflows/preprocess2/Snakefile", line 7, in diff --git a/workflows/preprocess2/dag.pdf b/workflows/preprocess2/dag.pdf new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 From d561b379b0e956cbfce92656765666f01b71b599 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 27 Jan 2022 12:15:02 +0300 Subject: [PATCH 011/129] Update preprocessing.smk --- rules/preprocessing.smk | 25 +++++++------------------ 1 file changed, 7 insertions(+), 18 deletions(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index ebc34630..41cbc031 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -2,7 +2,7 @@ rule get_lists: input: vcf="input.vcf.gz" output: - samples=expand("vcf/segment{segment}.txt",segment=list(range(1,int(NUM_BATCHES)+1))) + expand("vcf/segment{segment}.txt",segment=list(range(1,int(NUM_BATCHES)+1))) params: num_batches=NUM_BATCHES conda: @@ -19,17 +19,6 @@ rule get_lists: -Building DAG of jobs... -WorkflowError: -MissingInputException: Missing input files for rule split_into_segments: -vcf/segment[]_segment.txt -MissingInputException: Missing input files for rule split_into_segments: -vcf/segment[]_merged_mapped_sorted.txt - - - - - rule split_into_segments: input: vcf="input.vcf.gz", @@ -185,26 +174,26 @@ rule ibis_mapping: (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} """ -seg = glob_wildcards("preprocessed/segment{segment}_data.bed") +#seg = glob_wildcards("preprocessed/segment{segment}_data.bed") rule merge_segments: input: - segments_bim_mapped=expand("preprocessed/segment{segment}_data_mapped.bim", segment=seg), - segments_bed=expand("preprocessed/segment{segment}_data.bed",segment=seg), - segments_fam=expand("preprocessed/segment{segment}_data.fam",segment=seg) + segments_bim_mapped=expand("preprocessed/segment{segment}_data_mapped.bim", segment=list(range(1,int(NUM_BATCHES)+1))), + segments_bed=expand("preprocessed/segment{segment}_data.bed",segment=list(range(1,int(NUM_BATCHES)+1))), + segments_fam=expand("preprocessed/segment{segment}_data.fam",segment=list(range(1,int(NUM_BATCHES)+1))) output: bed="preprocessed/data.bed", fam="preprocessed/data.fam", bim="preprocessed/data.bim" params: - seg = expand("preprocessed/segment{segment}_data",segment=seg) + seg = expand("preprocessed/segment{segment}_data",segment=list(range(1,int(NUM_BATCHES)+1))) conda: "../envs/plink.yaml" shell: """ for file in preprocessed/segment*_data_mapped.bim; do mv "$file" "${file/_mapped/}"; done plink --merge-list {params.seg} --make-bed --out data - """ \ No newline at end of file + """ From 2671120bd7603463c46ff3dca56b11be0dc16388 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 8 Feb 2022 11:18:46 +0300 Subject: [PATCH 012/129] Update preprocessing.smk New rules for parallelization were added: get_lists, split_into_segments. Also segment merging rules introduced: merge_vcf, index_vcf, merge_bed. Wildcards {segment} for each rule to work in parallel were added. --- rules/preprocessing.smk | 115 ++++++++++++++++++++++++++-------------- 1 file changed, 74 insertions(+), 41 deletions(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 41cbc031..4ebe7423 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -2,7 +2,7 @@ rule get_lists: input: vcf="input.vcf.gz" output: - expand("vcf/segment{segment}.txt",segment=list(range(1,int(NUM_BATCHES)+1))) + temp(expand("vcf/segment{i}.txt",i=list(range(1,int(NUM_BATCHES) + 1)))) params: num_batches=NUM_BATCHES conda: @@ -14,17 +14,20 @@ rule get_lists: num_files={params.num_batches} ((lines_per_file = (total_lines + num_files - 1) / num_files)) split -l $lines_per_file vcf/samples.txt vcf/segment --additional-suffix=.txt --numeric-suffixes=1 - for file in segment0[1-9].txt; do mv "$file" "${file/0/}"; done + for file in $(find vcf -name "segment0[1-9].txt") + do + new=$(echo "$file" | sed 's/0//g') + mv "$file" "$new" + done """ - rule split_into_segments: input: vcf="input.vcf.gz", - samples="vcf/segment{segment}.txt" + samples="vcf/{segment}.txt" output: - vcf="vcf/segment{segment}.vcf.gz" + vcf=temp("vcf/{segment}.vcf.gz") conda: "../envs/bcftools.yaml" shell: @@ -33,8 +36,8 @@ rule split_into_segments: """ rule recode_vcf: - input: vcf='vcf/segment{segment}.vcf.gz' - output: vcf='vcf/segment{segment}_merged_recoded.vcf.gz' + input: vcf='vcf/{segment}.vcf.gz' + output: vcf=temp('vcf/{segment}_merged_recoded.vcf.gz') conda: "../envs/bcftools.yaml" shell: """ @@ -43,7 +46,7 @@ rule recode_vcf: do echo "chr$i $i" >> chr_name_conv.txt done - + bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t "^X,Y,XY,MT" -O z -o {output.vcf} """ @@ -52,7 +55,7 @@ if need_remove_imputation: input: vcf=rules.recode_vcf.output['vcf'] output: - vcf='vcf/segment{segment}_imputation_removed.vcf.gz' + vcf=temp('vcf/{segment}_imputation_removed.vcf.gz') log: "logs/vcf/remove_imputation{segment}.log" script: '../scripts/remove_imputation.py' else: @@ -60,7 +63,7 @@ else: input: vcf=rules.recode_vcf.output['vcf'] output: - vcf='vcf/segment{segment}_imputation_removed.vcf.gz' + vcf=temp('vcf/{segment}_imputation_removed.vcf.gz') shell: """ cp {input.vcf} {output.vcf} @@ -69,9 +72,9 @@ else: if assembly == "hg38": rule liftover: input: - vcf='vcf/segment{segment}_imputation_removed.vcf.gz' + vcf='vcf/{segment}_imputation_removed.vcf.gz' output: - vcf="vcf/segment{segment}_merged_lifted.vcf.gz" + vcf=temp("vcf/{segment}_merged_lifted.vcf.gz") singularity: "docker://genxnetwork/picard:stable" log: @@ -87,9 +90,9 @@ if assembly == "hg38": else: rule copy_liftover: input: - vcf='vcf/segment{segment}_imputation_removed.vcf.gz' + vcf='vcf/{segment}_imputation_removed.vcf.gz' output: - vcf="vcf/segment{segment}_merged_lifted.vcf.gz" + vcf=temp("vcf/{segment}_merged_lifted.vcf.gz") shell: """ cp {input.vcf} {output.vcf} @@ -97,14 +100,14 @@ else: rule recode_snp_ids: input: - vcf="vcf/segment{segment}_merged_lifted.vcf.gz" + vcf="vcf/{segment}_merged_lifted.vcf.gz" output: - vcf="vcf/segment{segment}_merged_lifted_id.vcf.gz" + vcf=temp("vcf/{segment}_merged_lifted_id.vcf.gz") conda: "../envs/bcftools.yaml" shell: """ - bcftools annotate --set-id '%segment:%POS:%REF:%FIRST_ALT' {input.vcf} -O z -o {output.vcf} + bcftools annotate --set-id '%CHROM:%POS:%REF:%FIRST_ALT' {input.vcf} -O z -o {output.vcf} """ include: "../rules/filter.smk" @@ -114,9 +117,9 @@ if need_phase: else: rule copy_phase: input: - vcf="vcf/segment{segment}_merged_mapped_sorted.vcf.gz" + vcf="vcf/{segment}_merged_mapped_sorted.vcf.gz" output: - vcf="phase/segment{segment}_merged_phased.vcf.gz" + vcf=temp("phase/{segment}_merged_phased.vcf.gz") shell: """ cp {input.vcf} {output.vcf} @@ -127,9 +130,9 @@ if need_imputation: else: rule copy_imputation: input: - vcf="phase/segment{segment}_merged_phased.vcf.gz" + vcf="phase/{segment}_merged_phased.vcf.gz" output: - vcf="preprocessed/segment{segment}_data.vcf.gz" + vcf=temp("preprocessed/{segment}_data.vcf.gz") shell: """ cp {input.vcf} {output.vcf} @@ -137,13 +140,13 @@ else: rule convert_mapped_to_plink: input: - vcf="preprocessed/segment{segment}_data.vcf.gz" + vcf="preprocessed/{segment}_data.vcf.gz" output: - bed="preprocessed/segment{segment}_data.bed", - fam="preprocessed/segment{segment}_data.fam", - bim="preprocessed/segment{segment}_data.bim" + bed=temp("preprocessed/{segment}_data.bed"), + fam=temp("preprocessed/{segment}_data.fam"), + bim=temp("preprocessed/{segment}_data.bim") params: - out="preprocessed/segment{segment}_data" + out="preprocessed/{segment}_data" conda: "../envs/plink.yaml" log: @@ -164,7 +167,7 @@ rule ibis_mapping: conda: "../envs/ibis.yaml" output: - "preprocessed/segment{segment}_data_mapped.bim" + "preprocessed/{segment}_data_mapped.bim" log: "logs/ibis/run_ibis_mapping{segment}.log" benchmark: @@ -174,26 +177,56 @@ rule ibis_mapping: (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} """ -#seg = glob_wildcards("preprocessed/segment{segment}_data.bed") - - - - -rule merge_segments: +#seg = glob_wildcards("preprocessed/{segment}_data.bed") +rule index_vcf: + input: + segments_vcf="preprocessed/{segment}_data.vcf.gz" + output: + segments_vcf_index = temp("preprocessed/{segment}_data.vcf.gz.csi") + conda: + "../envs/bcftools.yaml" + shell: + """ + bcftools index -f {input.segments_vcf} + """ +rule merge_vcf: + input: + segments_vcf_index = expand("preprocessed/segment{s}_data.vcf.gz.csi",s=list(range(1,int(NUM_BATCHES) + 1))), + segments_vcf = expand("preprocessed/segment{s}_data.vcf.gz",s=list(range(1,int(NUM_BATCHES) + 1))) + output: + vcf = "preprocessed/data.vcf.gz" + conda: + "../envs/bcftools.yaml" + shell: + """ + bcftools merge --merge id {input.segments_vcf} -O z -o {output.vcf} + """ +rule merge_bed: input: - segments_bim_mapped=expand("preprocessed/segment{segment}_data_mapped.bim", segment=list(range(1,int(NUM_BATCHES)+1))), - segments_bed=expand("preprocessed/segment{segment}_data.bed",segment=list(range(1,int(NUM_BATCHES)+1))), - segments_fam=expand("preprocessed/segment{segment}_data.fam",segment=list(range(1,int(NUM_BATCHES)+1))) + segments_bim_mapped=expand("preprocessed/segment{s}_data_mapped.bim",s=list(range(1,int(NUM_BATCHES) + 1))), + segments_bed=expand("preprocessed/segment{s}_data.bed",s=list(range(1,int(NUM_BATCHES) + 1))), + segments_fam=expand("preprocessed/segment{s}_data.fam",s=list(range(1,int(NUM_BATCHES) + 1))) output: bed="preprocessed/data.bed", fam="preprocessed/data.fam", - bim="preprocessed/data.bim" + bim_mapped="preprocessed/data_mapped.bim", params: - seg = expand("preprocessed/segment{segment}_data",segment=list(range(1,int(NUM_BATCHES)+1))) + seg=expand("preprocessed/segment{s}_data",s=list(range(1,int(NUM_BATCHES) + 1))) conda: "../envs/plink.yaml" shell: - """ - for file in preprocessed/segment*_data_mapped.bim; do mv "$file" "${file/_mapped/}"; done - plink --merge-list {params.seg} --make-bed --out data + """ + for file in $(find preprocessed -name "*_mapped.bim") + do + new=$(echo "$file" | sed 's/_mapped//g') + mv "$file" "$new" + done + + for file in {params.seg} + do + echo "$file.bed $file.bim $file.fam" >> files_list.txt + done + + plink --merge-list files_list.txt --make-bed --out preprocessed/data + mv preprocessed/data.bim preprocessed/data_mapped.bim """ From 066dcf4f6f7d4d4ce9b41e88ae763c16a4cddc50 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 8 Feb 2022 11:20:04 +0300 Subject: [PATCH 013/129] Update filter.smk wildcards were added for parallelization --- rules/filter.smk | 136 ++++++++++++++++++++++++----------------------- 1 file changed, 70 insertions(+), 66 deletions(-) diff --git a/rules/filter.smk b/rules/filter.smk index 7ef3bdc3..8f888c56 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -1,11 +1,11 @@ rule vcf_stats: input: - vcf="vcf/segment{segment}.vcf.gz" + vcf="vcf/{segment}.vcf.gz" output: - stats="stats/segment{segment}_lifted_vcf.txt", - psc="stats/segment{segment}_lifted_vcf.psc" + stats="stats/{segment}_lifted_vcf.txt", + psc="stats/{segment}_lifted_vcf.psc" params: - samples="vcf/segment{segment}_merged_lifted.vcf.samples" + samples="vcf/{segment}_merged_lifted.vcf.samples" conda: "../envs/bcftools.yaml" shell: @@ -20,11 +20,11 @@ rule select_bad_samples: input: psc=rules.vcf_stats.output.psc output: - bad_samples="vcf/segment{segment}_lifted_vcf.badsamples", - report="results/segment{segment}_bad_samples_report.tsv" - log: "logs/vcf/segment{segment}_select_bad_samples.log" + bad_samples="vcf/{segment}_lifted_vcf.badsamples", + report="results/{segment}_bad_samples_report.tsv" + log: "logs/vcf/{segment}_select_bad_samples.log" params: - samples="vcf/segment{segment}_merged_lifted.vcf.samples" + samples="vcf/{segment}_merged_lifted.vcf.samples" conda: "../envs/evaluation.yaml" script: @@ -32,109 +32,113 @@ rule select_bad_samples: rule plink_filter: input: - vcf="vcf/segment{segment}_segment.vcf.gz", + vcf="vcf/{segment}_merged_lifted_id.vcf.gz", bad_samples=rules.select_bad_samples.output.bad_samples output: - bed = "plink/segment{segment}_merged_filter.bed", - bim = "plink/segment{segment}_merged_filter.bim", - fam = "plink/segment{segment}_merged_filter.fam" + bed = temp("plink/{segment}_merged_filter.bed"), + bim = temp("plink/{segment}_merged_filter.bim"), + fam = temp("plink/{segment}_merged_filter.fam") conda: "../envs/plink.yaml" params: - input = "segment{segment}_merged", - out = "segment{segment}_merged_filter" + input = "{segment}_merged", + out = "{segment}_merged_filter" log: - "logs/plink/segment{segment}_plink_filter.log" + "logs/plink/{segment}_plink_filter.log" benchmark: - "benchmarks/plink/segment{segment}_plink_filter.txt" + "benchmarks/plink/{segment}_plink_filter.txt" shell: """ plink --vcf {input.vcf} --freqx --out plink/{params.out} + plink --vcf {input.vcf} --remove {input.bad_samples} --make-bed --keep-allele-order --out plink/{params.out} |& tee {log} """ rule pre_imputation_check: input: - "plink/segment{segment}_merged_filter.bim" + "plink/{segment}_merged_filter.bim" params: SITE_1000GENOME output: - "plink/segment{segment}_merged_filter.bim.chr", - "plink/segment{segment}_merged_filter.bim.pos", - "plink/segment{segment}_merged_filter.bim.force_allele", - "plink/segment{segment}_merged_filter.bim.flip" + temp("plink/{segment}_merged_filter.bim.chr"), + temp("plink/{segment}_merged_filter.bim.pos"), + "plink/{segment}_merged_filter.bim.force_allele", + temp("plink/{segment}_merged_filter.bim.flip") log: - "logs/plink/segment{segment}_pre_imputation_check.log" + "logs/plink/{segment}_pre_imputation_check.log" benchmark: - "benchmarks/plink/segment{segment}_pre_imputation_check.txt" + "benchmarks/plink/{segment}_pre_imputation_check.txt" script: "../scripts/pre_imputation_check.py" rule plink_clean_up: input: - "plink/segment{segment}_merged_filter.bim.chr", - "plink/segment{segment}_merged_filter.bim.pos", - "plink/segment{segment}_merged_filter.bim.force_allele", - "plink/segment{segment}_merged_filter.bim.flip", - bed="segment{segment}_plink/merged_filter.bed", - bim="plink/segment{segment}_merged_filter.bim", - fam="plink/segment{segment}_merged_filter.fam" + "plink/{segment}_merged_filter.bim.chr", + "plink/{segment}_merged_filter.bim.pos", + "plink/{segment}_merged_filter.bim.force_allele", + "plink/{segment}_merged_filter.bim.flip", + bed="plink/{segment}_merged_filter.bed", + bim="plink/{segment}_merged_filter.bim", + fam="plink/{segment}_merged_filter.fam" output: - "plink/segment{segment}_merged_mapped.bim", - "plink/segment{segment}_merged_mapped.bed", - "plink/segment{segment}_merged_mapped.fam" + temp("plink/{segment}_merged_mapped.bim"), + temp("plink/{segment}_merged_mapped.bed"), + temp("plink/{segment}_merged_mapped.fam") params: - input = "plink/segment{segment}_merged_filter", - out = "plink/segment{segment}_merged_mapped" + input = "plink/{segment}_merged_filter", + out = "plink/{segment}_merged_mapped" conda: "../envs/plink.yaml" log: - "logs/plink/segment{segment}_plink_clean_up.log" + "logs/plink/{segment}_plink_clean_up.log" benchmark: - "benchmarks/plink/segment{segment}_plink_clean_up.txt" + "benchmarks/plink/{segment}_plink_clean_up.txt" shell: """ # remove dublicates - cut -f 2 {params.input}.bim | sort | uniq -d > plink/snp.dups - plink --bfile {params.input} --exclude plink/snp.dups --make-bed --out plink/merged_filter_dub |& tee -a {log} - plink --bfile {params.input} --extract plink/merged_filter.bim.freq --make-bed --out plink/merged_freq |& tee -a {log} - plink --bfile plink/merged_freq --extract plink/merged_filter.bim.chr --make-bed --out plink/merged_extracted |& tee -a {log} - plink --bfile plink/merged_extracted --flip plink/merged_filter.bim.flip --make-bed --out plink/merged_flipped |& tee -a {log} - plink --bfile plink/merged_flipped --update-chr plink/merged_filter.bim.chr --make-bed --out plink/merged_chroped |& tee -a {log} - plink --bfile plink/merged_chroped --update-map plink/merged_filter.bim.pos --make-bed --out {params.out} |& tee -a {log} - rm plink/merged_filter_dub.* - rm plink/merged_freq.* - rm plink/merged_extracted.* - rm plink/merged_flipped.* - rm plink/merged_chroped.* + cut -f 2 {params.input}.bim | sort | uniq -d > plink/{wildcards.segment}_snp.dups + plink --bfile {params.input} --exclude plink/{wildcards.segment}_snp.dups --make-bed --out plink/{wildcards.segment}_merged_filter_dub |& tee -a {log} + plink --bfile {params.input} --extract plink/{wildcards.segment}_merged_filter.bim.freq --make-bed --out plink/{wildcards.segment}_merged_freq |& tee -a {log} + plink --bfile plink/{wildcards.segment}_merged_freq --extract plink/{wildcards.segment}_merged_filter.bim.chr --make-bed --out plink/{wildcards.segment}_merged_extracted |& tee -a {log} + plink --bfile plink/{wildcards.segment}_merged_extracted --flip plink/{wildcards.segment}_merged_filter.bim.flip --make-bed --out plink/{wildcards.segment}_merged_flipped |& tee -a {log} + plink --bfile plink/{wildcards.segment}_merged_flipped --update-chr plink/{wildcards.segment}_merged_filter.bim.chr --make-bed --out plink/{wildcards.segment}_merged_chroped |& tee -a {log} + plink --bfile plink/{wildcards.segment}_merged_chroped --update-map plink/{wildcards.segment}_merged_filter.bim.pos --make-bed --out {params.out} |& tee -a {log} + rm plink/{wildcards.segment}_merged_filter_dub.* + rm plink/{wildcards.segment}_merged_freq.* + rm plink/{wildcards.segment}_merged_extracted.* + rm plink/{wildcards.segment}_merged_flipped.* + rm plink/{wildcards.segment}_merged_chroped.* """ rule prepare_vcf: - input: "plink/segment{segment}_merged_mapped.bim" + input: + bed="plink/{segment}_merged_mapped.bed", + bim="plink/{segment}_merged_mapped.bim", + fam="plink/{segment}_merged_mapped.fam" output: - vcf="vcf/segment{segment}_merged_mapped_sorted.vcf.gz", - temp_vcf=temp("vcf/segment{segment}_merged_mapped_regions.vcf.gz"), - temp_vcf_csi=temp("vcf/segment{segment}_merged_mapped_regions.vcf.gz.csi"), - bed=temp("plink/segment{segment}_merged_mapped_alleled.bed"), - bim=temp("plink/segment{segment}_merged_mapped_alleled.bim"), - fam=temp("plink/segment{segment}_merged_mapped_alleled.fam") + vcf=temp("vcf/{segment}_merged_mapped_sorted.vcf.gz"), + temp_vcf=temp("vcf/{segment}_merged_mapped_regions.vcf.gz"), + temp_vcf_csi=temp("vcf/{segment}_merged_mapped_regions.vcf.gz.csi"), + bed=temp("plink/{segment}_merged_mapped_alleled.bed"), + bim=temp("plink/{segment}_merged_mapped_alleled.bim"), + fam=temp("plink/{segment}_merged_mapped_alleled.fam") params: - input = "plink/segment{segment}_merged_mapped", - vcf = "vcf/segment{segment}_merged_mapped_sorted.vcf.gz" + input = "plink/{segment}_merged_mapped", + vcf = "vcf/{segment}_merged_mapped_sorted.vcf.gz" conda: "../envs/bcf_plink.yaml" log: - plink="logs/plink/segment{segment}_prepare_vcf.log", - vcf="logs/vcf/segment{segment}_prepare_vcf.log" + plink="logs/plink/{segment}_prepare_vcf.log", + vcf="logs/vcf/{segment}_prepare_vcf.log" benchmark: - "benchmarks/plink/segment{segment}_prepare_vcf.txt" + "benchmarks/plink/{segment}_prepare_vcf.txt" shell: """ - plink --bfile {params.input} --a1-allele plink/merged_filter.bim.force_allele --make-bed --out plink/merged_mapped_alleled |& tee -a {log.plink} - plink --bfile plink/merged_mapped_alleled --keep-allele-order --output-chr M --export vcf bgz --out vcf/merged_mapped_clean |& tee -a {log.vcf} - bcftools sort vcf/merged_mapped_clean.vcf.gz -O z -o {output.temp_vcf} |& tee -a {log.vcf} + plink --bfile {params.input} --a1-allele plink/{wildcards.segment}_merged_filter.bim.force_allele --make-bed --out plink/{wildcards.segment}_merged_mapped_alleled |& tee -a {log.plink} + plink --bfile plink/{wildcards.segment}_merged_mapped_alleled --keep-allele-order --output-chr M --export vcf bgz --out vcf/{wildcards.segment}_merged_mapped_clean |& tee -a {log.vcf} + bcftools sort vcf/{wildcards.segment}_merged_mapped_clean.vcf.gz -O z -o {output.temp_vcf} |& tee -a {log.vcf} bcftools index -f {output.temp_vcf} |& tee -a {log.vcf} # need to check output for the potential issues bcftools view {output.temp_vcf} --regions 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22 -O z -o {output.vcf} - bcftools norm --check-ref e -f {GRCH37_FASTA} vcf/merged_mapped_sorted.vcf.gz -O u -o /dev/null |& tee -a {log.vcf} + bcftools norm --check-ref e -f {GRCH37_FASTA} vcf/{wildcards.segment}_merged_mapped_sorted.vcf.gz -O u -o /dev/null |& tee -a {log.vcf} bcftools index -f {output.vcf} | tee -a {log.vcf} - """ \ No newline at end of file + """ From bb5c051635f522dc73fabe8cd4749772d68d48d1 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 4 Mar 2022 18:24:58 +0300 Subject: [PATCH 014/129] fixed rule split_into_segments --- rules/preprocessing.smk | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 4ebe7423..e18ac23f 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -32,7 +32,7 @@ rule split_into_segments: "../envs/bcftools.yaml" shell: """ - bcftools view -S {input.samples} {input.vcf} > {output.vcf} --force-samples + bcftools view -S {input.samples} {input.vcf} -O z -o {output.vcf} --force-samples """ rule recode_vcf: From 1fce5068bd550029b76cdff06af4e8cf1f5a3d18 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 4 Mar 2022 18:33:00 +0300 Subject: [PATCH 015/129] Delete dag.pdf --- workflows/preprocess2/dag.pdf | Bin 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 workflows/preprocess2/dag.pdf diff --git a/workflows/preprocess2/dag.pdf b/workflows/preprocess2/dag.pdf deleted file mode 100644 index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000 From 03908cbcf104020019a1c7447a2e5bc94edd60be Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 4 Mar 2022 18:33:39 +0300 Subject: [PATCH 016/129] Update preprocessing.smk --- rules/preprocessing.smk | 2 ++ 1 file changed, 2 insertions(+) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index e18ac23f..24b62300 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -1,3 +1,5 @@ +NUM_BATCHES = config["num_batches"] + rule get_lists: input: vcf="input.vcf.gz" From ee4eda9798ab881c8b45215290846e6990f06c09 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 09:39:45 +0300 Subject: [PATCH 017/129] Fixed pipeline break out on rule prepare_vcf Added individual temp dir's for each segment --- rules/filter.smk | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rules/filter.smk b/rules/filter.smk index 8f888c56..736b19c4 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -135,7 +135,7 @@ rule prepare_vcf: """ plink --bfile {params.input} --a1-allele plink/{wildcards.segment}_merged_filter.bim.force_allele --make-bed --out plink/{wildcards.segment}_merged_mapped_alleled |& tee -a {log.plink} plink --bfile plink/{wildcards.segment}_merged_mapped_alleled --keep-allele-order --output-chr M --export vcf bgz --out vcf/{wildcards.segment}_merged_mapped_clean |& tee -a {log.vcf} - bcftools sort vcf/{wildcards.segment}_merged_mapped_clean.vcf.gz -O z -o {output.temp_vcf} |& tee -a {log.vcf} + bcftools sort -T vcf/temp_{wildcards.segment} vcf/{wildcards.segment}_merged_mapped_clean.vcf.gz -O z -o {output.temp_vcf} |& tee -a {log.vcf} bcftools index -f {output.temp_vcf} |& tee -a {log.vcf} # need to check output for the potential issues bcftools view {output.temp_vcf} --regions 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22 -O z -o {output.vcf} From 5c8d7959ee7abd9521c54ffd0e5978bc730289ce Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 09:48:23 +0300 Subject: [PATCH 018/129] Delete workflows/preprocess2/.snakemake/log directory --- .../.snakemake/log/2022-01-19T162424.154483.snakemake.log | 3 --- 1 file changed, 3 deletions(-) delete mode 100644 workflows/preprocess2/.snakemake/log/2022-01-19T162424.154483.snakemake.log diff --git a/workflows/preprocess2/.snakemake/log/2022-01-19T162424.154483.snakemake.log b/workflows/preprocess2/.snakemake/log/2022-01-19T162424.154483.snakemake.log deleted file mode 100644 index ccd8fba3..00000000 --- a/workflows/preprocess2/.snakemake/log/2022-01-19T162424.154483.snakemake.log +++ /dev/null @@ -1,3 +0,0 @@ -KeyError in line 7 of /home/kosar/Desktop/grape/workflows/preprocess2/Snakefile: -'ref_dir' - File "/home/kosar/Desktop/grape/workflows/preprocess2/Snakefile", line 7, in From 05b49dce74fc0ac253cef43602d2f49effe4eb5d Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 09:54:14 +0300 Subject: [PATCH 019/129] added num_batches --- config.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/config.yaml b/config.yaml index 1af90bdc..0fb4e9cf 100644 --- a/config.yaml +++ b/config.yaml @@ -11,6 +11,7 @@ use_simulated_ibd: False use_rapid: False use_ibis: False ref_dir: /media/ref +num_batches: 10 azure_public_key: "?sv=2020-08-04&ss=f&srt=sco&sp=r&se=2022-08-08T14:35:53Z&st=2021-08-27T06:35:53Z&spr=https&sig=SjxrSn2KBuQYjYgT2ZZTHQ6IOhA%2BRUSvLIgog%2FH2Tnk%3D" 1000g_public_key: "?sv=2019-10-10&si=prod&sr=c&sig=9nzcxaQn0NprMPlSh4RhFQHcXedLQIcFgbERiooHEqM%3D" reference: From 9ce1ae1f89c67da8a2faab4508a80a0b886bfb51 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 10:52:14 +0300 Subject: [PATCH 020/129] removed output not mapped bim file --- workflows/preprocess2/Snakefile | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/workflows/preprocess2/Snakefile b/workflows/preprocess2/Snakefile index d198c3e6..4f46b84f 100644 --- a/workflows/preprocess2/Snakefile +++ b/workflows/preprocess2/Snakefile @@ -35,10 +35,9 @@ rule all: input: vcf="preprocessed/data.vcf.gz", bed="preprocessed/data.bed", - bim="preprocessed/data.bim", fam="preprocessed/data.fam", fam_mapped="preprocessed/data_mapped.bim" # rules.report_benchmark_summary.output -include: "../../rules/preprocessing.smk" \ No newline at end of file +include: "../../rules/preprocessing.smk" From a6a9e6554afc8e39be325af6ff6ca54b99af121c Mon Sep 17 00:00:00 2001 From: Jahysama Date: Tue, 15 Mar 2022 12:44:28 +0300 Subject: [PATCH 021/129] added new script to make not mapped data.bim file --- envs/remove_map.yaml | 0 envs/remove_relatives.yaml | 0 scripts/remove_mapping.py | 0 3 files changed, 0 insertions(+), 0 deletions(-) create mode 100644 envs/remove_map.yaml create mode 100644 envs/remove_relatives.yaml create mode 100644 scripts/remove_mapping.py diff --git a/envs/remove_map.yaml b/envs/remove_map.yaml new file mode 100644 index 00000000..e69de29b diff --git a/envs/remove_relatives.yaml b/envs/remove_relatives.yaml new file mode 100644 index 00000000..e69de29b diff --git a/scripts/remove_mapping.py b/scripts/remove_mapping.py new file mode 100644 index 00000000..e69de29b From dfbe328aab6fe70d7104bec7be85dad4ba755dd9 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 12:50:28 +0300 Subject: [PATCH 022/129] added mkdir because bcftools sort can't create dirs --- rules/filter.smk | 1 + 1 file changed, 1 insertion(+) diff --git a/rules/filter.smk b/rules/filter.smk index 736b19c4..8f845693 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -135,6 +135,7 @@ rule prepare_vcf: """ plink --bfile {params.input} --a1-allele plink/{wildcards.segment}_merged_filter.bim.force_allele --make-bed --out plink/{wildcards.segment}_merged_mapped_alleled |& tee -a {log.plink} plink --bfile plink/{wildcards.segment}_merged_mapped_alleled --keep-allele-order --output-chr M --export vcf bgz --out vcf/{wildcards.segment}_merged_mapped_clean |& tee -a {log.vcf} + mkdir vcf/temp_{wildcards.segment} bcftools sort -T vcf/temp_{wildcards.segment} vcf/{wildcards.segment}_merged_mapped_clean.vcf.gz -O z -o {output.temp_vcf} |& tee -a {log.vcf} bcftools index -f {output.temp_vcf} |& tee -a {log.vcf} # need to check output for the potential issues From 3383b236704106ae07cc7df4150e59a425dc3e4f Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 15:01:44 +0300 Subject: [PATCH 023/129] added remove_mapping rule --- rules/preprocessing.smk | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 24b62300..e5379e03 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -211,7 +211,7 @@ rule merge_bed: output: bed="preprocessed/data.bed", fam="preprocessed/data.fam", - bim_mapped="preprocessed/data_mapped.bim", + bim_mapped="preprocessed/data_mapped.bim" params: seg=expand("preprocessed/segment{s}_data",s=list(range(1,int(NUM_BATCHES) + 1))) conda: @@ -232,3 +232,13 @@ rule merge_bed: plink --merge-list files_list.txt --make-bed --out preprocessed/data mv preprocessed/data.bim preprocessed/data_mapped.bim """ + +rule remove_mapping: + input: + bim_mapped = "preprocessed/data_mapped.bim" + output: + bim = "preprocessed/data.bim" + conda: + "../envs/remove_map.yaml" + script: + "../scripts/remove_mapping.py" From ea5a206f8dcfe10963c680f135ae5d3c1c6509bc Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 15:03:11 +0300 Subject: [PATCH 024/129] Update remove_map.yaml --- envs/remove_map.yaml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/envs/remove_map.yaml b/envs/remove_map.yaml index e69de29b..45a77ada 100644 --- a/envs/remove_map.yaml +++ b/envs/remove_map.yaml @@ -0,0 +1,5 @@ +name: remove_map +channels: + - conda-forge +dependencies: + - pandas==1.1.1 From ce64b643cfc5a8793e1bb3aeaa33ae46e4afe4e9 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 15:03:31 +0300 Subject: [PATCH 025/129] Update remove_relatives.yaml --- envs/remove_relatives.yaml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/envs/remove_relatives.yaml b/envs/remove_relatives.yaml index e69de29b..d8e799a6 100644 --- a/envs/remove_relatives.yaml +++ b/envs/remove_relatives.yaml @@ -0,0 +1,5 @@ +name: remove_relatives +channels: + - conda-forge +dependencies: + - pandas==1.1.1 From 640db13a595975ba018ea6f6f19a8945972305bc Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 15:04:15 +0300 Subject: [PATCH 026/129] Update remove_mapping.py --- scripts/remove_mapping.py | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/scripts/remove_mapping.py b/scripts/remove_mapping.py index e69de29b..fb172e35 100644 --- a/scripts/remove_mapping.py +++ b/scripts/remove_mapping.py @@ -0,0 +1,10 @@ +import pandas as pd + +if __name__ == '__main__': +bim_mapped_path = snakemake.input['bim_mapped'] +bim_path = snakemake.output['bim'] + +bim_mapped = pd.read_csv(bim_mapped_path, sep='\t', header=None) +bim_mapped.iloc[:,2] = {'2':[0]*len(bim_mapped)} +bim_mapped.iloc[:,2] = bim_mapped.iloc[:,2].fillna(0) +bim_mapped.to_csv(bim_path, sep="\t", header=False, index=False) From f3aec86ca494402782d5612c655de376fdca63ba Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 15 Mar 2022 15:05:17 +0300 Subject: [PATCH 027/129] Update remove_mapping.py --- scripts/remove_mapping.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/scripts/remove_mapping.py b/scripts/remove_mapping.py index fb172e35..f5d0a934 100644 --- a/scripts/remove_mapping.py +++ b/scripts/remove_mapping.py @@ -1,10 +1,11 @@ import pandas as pd if __name__ == '__main__': -bim_mapped_path = snakemake.input['bim_mapped'] -bim_path = snakemake.output['bim'] + + bim_mapped_path = snakemake.input['bim_mapped'] + bim_path = snakemake.output['bim'] -bim_mapped = pd.read_csv(bim_mapped_path, sep='\t', header=None) -bim_mapped.iloc[:,2] = {'2':[0]*len(bim_mapped)} -bim_mapped.iloc[:,2] = bim_mapped.iloc[:,2].fillna(0) -bim_mapped.to_csv(bim_path, sep="\t", header=False, index=False) + bim_mapped = pd.read_csv(bim_mapped_path, sep='\t', header=None) + bim_mapped.iloc[:,2] = {'2':[0]*len(bim_mapped)} + bim_mapped.iloc[:,2] = bim_mapped.iloc[:,2].fillna(0) + bim_mapped.to_csv(bim_path, sep="\t", header=False, index=False) From 611f31fac96f6dd64cbdb63ade1aa3c9ce4db67f Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 17 Mar 2022 17:19:11 +0300 Subject: [PATCH 028/129] added new dependency --- envs/remove_relatives.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/envs/remove_relatives.yaml b/envs/remove_relatives.yaml index d8e799a6..1fe09610 100644 --- a/envs/remove_relatives.yaml +++ b/envs/remove_relatives.yaml @@ -2,4 +2,5 @@ name: remove_relatives channels: - conda-forge dependencies: + - networkx==2.5 - pandas==1.1.1 From 0ab2b84efcdc2b891462754ba93638b9138b6690 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 17 Mar 2022 17:53:33 +0300 Subject: [PATCH 029/129] applied some suggested fixes --- launcher.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/launcher.py b/launcher.py index 669d63b8..1e5bd05f 100644 --- a/launcher.py +++ b/launcher.py @@ -241,9 +241,10 @@ def get_parser_args(): ) parser.add_argument( - '--num_batches', - default="10", - help='Number of batches for dataset to be cut in' + '--num-batches', + default=10, + type=int, + help='Number of batches for dataset to be cut in by samples' ) args = parser.parse_args() @@ -376,7 +377,7 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['mem_gb'] = args.memory if args.ref_directory != '': config_dict['ref_dir'] = args.ref_directory - if args.chip != '': + if args.chip: config_dict['chip'] = args.chip if args.num_batches != '': config_dict['num_batches'] = args.num_batches From 1cc66873f8f05c0da006a016821d421ae0552552 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 17 Mar 2022 18:24:16 +0300 Subject: [PATCH 030/129] applied suggested fixes --- rules/preprocessing.smk | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index e5379e03..922690f0 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -1,10 +1,11 @@ NUM_BATCHES = config["num_batches"] +BATCHES = list(range(1, int(NUM_BATCHES) + 1)))) rule get_lists: input: vcf="input.vcf.gz" output: - temp(expand("vcf/segment{i}.txt",i=list(range(1,int(NUM_BATCHES) + 1)))) + temp(expand("vcf/segment{i}.txt",i=BATCHES) params: num_batches=NUM_BATCHES conda: @@ -193,8 +194,8 @@ rule index_vcf: """ rule merge_vcf: input: - segments_vcf_index = expand("preprocessed/segment{s}_data.vcf.gz.csi",s=list(range(1,int(NUM_BATCHES) + 1))), - segments_vcf = expand("preprocessed/segment{s}_data.vcf.gz",s=list(range(1,int(NUM_BATCHES) + 1))) + segments_vcf_index = expand("preprocessed/segment{s}_data.vcf.gz.csi",s=BATCHES), + segments_vcf = expand("preprocessed/segment{s}_data.vcf.gz",s=BATCHES) output: vcf = "preprocessed/data.vcf.gz" conda: @@ -205,15 +206,15 @@ rule merge_vcf: """ rule merge_bed: input: - segments_bim_mapped=expand("preprocessed/segment{s}_data_mapped.bim",s=list(range(1,int(NUM_BATCHES) + 1))), - segments_bed=expand("preprocessed/segment{s}_data.bed",s=list(range(1,int(NUM_BATCHES) + 1))), - segments_fam=expand("preprocessed/segment{s}_data.fam",s=list(range(1,int(NUM_BATCHES) + 1))) + segments_bim_mapped=expand("preprocessed/segment{s}_data_mapped.bim",s=BATCHES), + segments_bed=expand("preprocessed/segment{s}_data.bed",s=BATCHES), + segments_fam=expand("preprocessed/segment{s}_data.fam",s=BATCHES) output: bed="preprocessed/data.bed", fam="preprocessed/data.fam", bim_mapped="preprocessed/data_mapped.bim" params: - seg=expand("preprocessed/segment{s}_data",s=list(range(1,int(NUM_BATCHES) + 1))) + seg=expand("preprocessed/segment{s}_data",s=BATCHES) conda: "../envs/plink.yaml" shell: From 37a353ca4d4827f5e9d7371fa3316c4dc572291f Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 17 Mar 2022 18:34:45 +0300 Subject: [PATCH 031/129] applied some suggested fixes --- rules/preprocessing.smk | 32 +++++++++++++++++++++++--------- 1 file changed, 23 insertions(+), 9 deletions(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 922690f0..2badb015 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -5,7 +5,7 @@ rule get_lists: input: vcf="input.vcf.gz" output: - temp(expand("vcf/segment{i}.txt",i=BATCHES) + temp(expand("vcf/segment{i}.txt", i=BATCHES) params: num_batches=NUM_BATCHES conda: @@ -24,7 +24,7 @@ rule get_lists: done """ - + rule split_into_segments: input: vcf="input.vcf.gz", @@ -38,6 +38,7 @@ rule split_into_segments: bcftools view -S {input.samples} {input.vcf} -O z -o {output.vcf} --force-samples """ + rule recode_vcf: input: vcf='vcf/{segment}.vcf.gz' output: vcf=temp('vcf/{segment}_merged_recoded.vcf.gz') @@ -53,6 +54,7 @@ rule recode_vcf: bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t "^X,Y,XY,MT" -O z -o {output.vcf} """ + if need_remove_imputation: rule remove_imputation: input: @@ -72,6 +74,7 @@ else: cp {input.vcf} {output.vcf} """ + if assembly == "hg38": rule liftover: input: @@ -101,6 +104,7 @@ else: cp {input.vcf} {output.vcf} """ + rule recode_snp_ids: input: vcf="vcf/{segment}_merged_lifted.vcf.gz" @@ -113,8 +117,10 @@ rule recode_snp_ids: bcftools annotate --set-id '%CHROM:%POS:%REF:%FIRST_ALT' {input.vcf} -O z -o {output.vcf} """ + include: "../rules/filter.smk" + if need_phase: include: "../rules/phasing.smk" else: @@ -128,6 +134,7 @@ else: cp {input.vcf} {output.vcf} """ + if need_imputation: include: "../rules/imputation.smk" else: @@ -141,6 +148,7 @@ else: cp {input.vcf} {output.vcf} """ + rule convert_mapped_to_plink: input: vcf="preprocessed/{segment}_data.vcf.gz" @@ -161,6 +169,7 @@ rule convert_mapped_to_plink: plink --vcf {input} --make-bed --out {params.out} |& tee {log} """ + rule ibis_mapping: input: bim=rules.convert_mapped_to_plink.output['bim'] @@ -180,7 +189,7 @@ rule ibis_mapping: (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} """ -#seg = glob_wildcards("preprocessed/{segment}_data.bed") + rule index_vcf: input: segments_vcf="preprocessed/{segment}_data.vcf.gz" @@ -192,10 +201,12 @@ rule index_vcf: """ bcftools index -f {input.segments_vcf} """ + + rule merge_vcf: input: - segments_vcf_index = expand("preprocessed/segment{s}_data.vcf.gz.csi",s=BATCHES), - segments_vcf = expand("preprocessed/segment{s}_data.vcf.gz",s=BATCHES) + segments_vcf_index = expand("preprocessed/segment{s}_data.vcf.gz.csi", s=BATCHES), + segments_vcf = expand("preprocessed/segment{s}_data.vcf.gz", s=BATCHES) output: vcf = "preprocessed/data.vcf.gz" conda: @@ -204,17 +215,19 @@ rule merge_vcf: """ bcftools merge --merge id {input.segments_vcf} -O z -o {output.vcf} """ + + rule merge_bed: input: - segments_bim_mapped=expand("preprocessed/segment{s}_data_mapped.bim",s=BATCHES), - segments_bed=expand("preprocessed/segment{s}_data.bed",s=BATCHES), - segments_fam=expand("preprocessed/segment{s}_data.fam",s=BATCHES) + segments_bim_mapped=expand("preprocessed/segment{s}_data_mapped.bim", s=BATCHES), + segments_bed=expand("preprocessed/segment{s}_data.bed", s=BATCHES), + segments_fam=expand("preprocessed/segment{s}_data.fam", s=BATCHES) output: bed="preprocessed/data.bed", fam="preprocessed/data.fam", bim_mapped="preprocessed/data_mapped.bim" params: - seg=expand("preprocessed/segment{s}_data",s=BATCHES) + seg=expand("preprocessed/segment{s}_data", s=BATCHES) conda: "../envs/plink.yaml" shell: @@ -234,6 +247,7 @@ rule merge_bed: mv preprocessed/data.bim preprocessed/data_mapped.bim """ + rule remove_mapping: input: bim_mapped = "preprocessed/data_mapped.bim" From c4a1b6a61d694fafa7feb18ce118ce555d987143 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Tue, 22 Mar 2022 11:23:38 +0300 Subject: [PATCH 032/129] added merge rule parrallization, renamed segments to batches --- scripts/bcfmergeparall.sh | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 scripts/bcfmergeparall.sh diff --git a/scripts/bcfmergeparall.sh b/scripts/bcfmergeparall.sh new file mode 100644 index 00000000..e69de29b From 172721d08866184b7412097f112336e2da97b3ab Mon Sep 17 00:00:00 2001 From: Jahysama Date: Tue, 22 Mar 2022 11:25:04 +0300 Subject: [PATCH 033/129] added merge rule parallelization, renamed segments --- launcher.py | 10 +-- rules/filter.smk | 136 +++++++++++++++++++------------------- rules/preprocessing.smk | 133 +++++++++++++++++++------------------ scripts/bcfmergeparall.sh | 31 +++++++++ 4 files changed, 167 insertions(+), 143 deletions(-) diff --git a/launcher.py b/launcher.py index 1e5bd05f..44261d60 100644 --- a/launcher.py +++ b/launcher.py @@ -240,13 +240,6 @@ def get_parser_args(): help='Path to chip file' ) - parser.add_argument( - '--num-batches', - default=10, - type=int, - help='Number of batches for dataset to be cut in by samples' - ) - args = parser.parse_args() valid_commands = ['preprocess', 'find', 'simulate', 'hapmap', 'reference', 'bundle', 'simbig', 'remove_relatives'] @@ -375,12 +368,11 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['sim_samples_file'] = args.sim_samples_file config_dict['assembly'] = args.assembly config_dict['mem_gb'] = args.memory + config_dict['num_batches'] = args.cores if args.ref_directory != '': config_dict['ref_dir'] = args.ref_directory if args.chip: config_dict['chip'] = args.chip - if args.num_batches != '': - config_dict['num_batches'] = args.num_batches if args.flow not in ['germline', 'ibis', 'ibis_king']: raise ValueError(f'--flow can be one of the ["germline", "ibis", "ibis_king"] and not {args.flow}') diff --git a/rules/filter.smk b/rules/filter.smk index 8f845693..b80c23b1 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -1,11 +1,11 @@ rule vcf_stats: input: - vcf="vcf/{segment}.vcf.gz" + vcf="vcf/{batch}.vcf.gz" output: - stats="stats/{segment}_lifted_vcf.txt", - psc="stats/{segment}_lifted_vcf.psc" + stats="stats/{batch}_lifted_vcf.txt", + psc="stats/{batch}_lifted_vcf.psc" params: - samples="vcf/{segment}_merged_lifted.vcf.samples" + samples="vcf/{batch}_merged_lifted.vcf.samples" conda: "../envs/bcftools.yaml" shell: @@ -20,11 +20,11 @@ rule select_bad_samples: input: psc=rules.vcf_stats.output.psc output: - bad_samples="vcf/{segment}_lifted_vcf.badsamples", - report="results/{segment}_bad_samples_report.tsv" - log: "logs/vcf/{segment}_select_bad_samples.log" + bad_samples="vcf/{batch}_lifted_vcf.badsamples", + report="results/{batch}_bad_samples_report.tsv" + log: "logs/vcf/{batch}_select_bad_samples.log" params: - samples="vcf/{segment}_merged_lifted.vcf.samples" + samples="vcf/{batch}_merged_lifted.vcf.samples" conda: "../envs/evaluation.yaml" script: @@ -32,21 +32,21 @@ rule select_bad_samples: rule plink_filter: input: - vcf="vcf/{segment}_merged_lifted_id.vcf.gz", + vcf="vcf/{batch}_merged_lifted_id.vcf.gz", bad_samples=rules.select_bad_samples.output.bad_samples output: - bed = temp("plink/{segment}_merged_filter.bed"), - bim = temp("plink/{segment}_merged_filter.bim"), - fam = temp("plink/{segment}_merged_filter.fam") + bed = temp("plink/{batch}_merged_filter.bed"), + bim = temp("plink/{batch}_merged_filter.bim"), + fam = temp("plink/{batch}_merged_filter.fam") conda: "../envs/plink.yaml" params: - input = "{segment}_merged", - out = "{segment}_merged_filter" + input = "{batch}_merged", + out = "{batch}_merged_filter" log: - "logs/plink/{segment}_plink_filter.log" + "logs/plink/{batch}_plink_filter.log" benchmark: - "benchmarks/plink/{segment}_plink_filter.txt" + "benchmarks/plink/{batch}_plink_filter.txt" shell: """ plink --vcf {input.vcf} --freqx --out plink/{params.out} @@ -55,91 +55,91 @@ rule plink_filter: rule pre_imputation_check: input: - "plink/{segment}_merged_filter.bim" + "plink/{batch}_merged_filter.bim" params: SITE_1000GENOME output: - temp("plink/{segment}_merged_filter.bim.chr"), - temp("plink/{segment}_merged_filter.bim.pos"), - "plink/{segment}_merged_filter.bim.force_allele", - temp("plink/{segment}_merged_filter.bim.flip") + temp("plink/{batch}_merged_filter.bim.chr"), + temp("plink/{batch}_merged_filter.bim.pos"), + "plink/{batch}_merged_filter.bim.force_allele", + temp("plink/{batch}_merged_filter.bim.flip") log: - "logs/plink/{segment}_pre_imputation_check.log" + "logs/plink/{batch}_pre_imputation_check.log" benchmark: - "benchmarks/plink/{segment}_pre_imputation_check.txt" + "benchmarks/plink/{batch}_pre_imputation_check.txt" script: "../scripts/pre_imputation_check.py" rule plink_clean_up: input: - "plink/{segment}_merged_filter.bim.chr", - "plink/{segment}_merged_filter.bim.pos", - "plink/{segment}_merged_filter.bim.force_allele", - "plink/{segment}_merged_filter.bim.flip", - bed="plink/{segment}_merged_filter.bed", - bim="plink/{segment}_merged_filter.bim", - fam="plink/{segment}_merged_filter.fam" + "plink/{batch}_merged_filter.bim.chr", + "plink/{batch}_merged_filter.bim.pos", + "plink/{batch}_merged_filter.bim.force_allele", + "plink/{batch}_merged_filter.bim.flip", + bed="plink/{batch}_merged_filter.bed", + bim="plink/{batch}_merged_filter.bim", + fam="plink/{batch}_merged_filter.fam" output: - temp("plink/{segment}_merged_mapped.bim"), - temp("plink/{segment}_merged_mapped.bed"), - temp("plink/{segment}_merged_mapped.fam") + temp("plink/{batch}_merged_mapped.bim"), + temp("plink/{batch}_merged_mapped.bed"), + temp("plink/{batch}_merged_mapped.fam") params: - input = "plink/{segment}_merged_filter", - out = "plink/{segment}_merged_mapped" + input = "plink/{batch}_merged_filter", + out = "plink/{batch}_merged_mapped" conda: "../envs/plink.yaml" log: - "logs/plink/{segment}_plink_clean_up.log" + "logs/plink/{batch}_plink_clean_up.log" benchmark: - "benchmarks/plink/{segment}_plink_clean_up.txt" + "benchmarks/plink/{batch}_plink_clean_up.txt" shell: """ # remove dublicates - cut -f 2 {params.input}.bim | sort | uniq -d > plink/{wildcards.segment}_snp.dups - plink --bfile {params.input} --exclude plink/{wildcards.segment}_snp.dups --make-bed --out plink/{wildcards.segment}_merged_filter_dub |& tee -a {log} - plink --bfile {params.input} --extract plink/{wildcards.segment}_merged_filter.bim.freq --make-bed --out plink/{wildcards.segment}_merged_freq |& tee -a {log} - plink --bfile plink/{wildcards.segment}_merged_freq --extract plink/{wildcards.segment}_merged_filter.bim.chr --make-bed --out plink/{wildcards.segment}_merged_extracted |& tee -a {log} - plink --bfile plink/{wildcards.segment}_merged_extracted --flip plink/{wildcards.segment}_merged_filter.bim.flip --make-bed --out plink/{wildcards.segment}_merged_flipped |& tee -a {log} - plink --bfile plink/{wildcards.segment}_merged_flipped --update-chr plink/{wildcards.segment}_merged_filter.bim.chr --make-bed --out plink/{wildcards.segment}_merged_chroped |& tee -a {log} - plink --bfile plink/{wildcards.segment}_merged_chroped --update-map plink/{wildcards.segment}_merged_filter.bim.pos --make-bed --out {params.out} |& tee -a {log} - rm plink/{wildcards.segment}_merged_filter_dub.* - rm plink/{wildcards.segment}_merged_freq.* - rm plink/{wildcards.segment}_merged_extracted.* - rm plink/{wildcards.segment}_merged_flipped.* - rm plink/{wildcards.segment}_merged_chroped.* + cut -f 2 {params.input}.bim | sort | uniq -d > plink/{wildcards.batch}_snp.dups + plink --bfile {params.input} --exclude plink/{wildcards.batch}_snp.dups --make-bed --out plink/{wildcards.batch}_merged_filter_dub |& tee -a {log} + plink --bfile {params.input} --extract plink/{wildcards.batch}_merged_filter.bim.freq --make-bed --out plink/{wildcards.batch}_merged_freq |& tee -a {log} + plink --bfile plink/{wildcards.batch}_merged_freq --extract plink/{wildcards.batch}_merged_filter.bim.chr --make-bed --out plink/{wildcards.batch}_merged_extracted |& tee -a {log} + plink --bfile plink/{wildcards.batch}_merged_extracted --flip plink/{wildcards.batch}_merged_filter.bim.flip --make-bed --out plink/{wildcards.batch}_merged_flipped |& tee -a {log} + plink --bfile plink/{wildcards.batch}_merged_flipped --update-chr plink/{wildcards.batch}_merged_filter.bim.chr --make-bed --out plink/{wildcards.batch}_merged_chroped |& tee -a {log} + plink --bfile plink/{wildcards.batch}_merged_chroped --update-map plink/{wildcards.batch}_merged_filter.bim.pos --make-bed --out {params.out} |& tee -a {log} + rm plink/{wildcards.batch}_merged_filter_dub.* + rm plink/{wildcards.batch}_merged_freq.* + rm plink/{wildcards.batch}_merged_extracted.* + rm plink/{wildcards.batch}_merged_flipped.* + rm plink/{wildcards.batch}_merged_chroped.* """ rule prepare_vcf: input: - bed="plink/{segment}_merged_mapped.bed", - bim="plink/{segment}_merged_mapped.bim", - fam="plink/{segment}_merged_mapped.fam" + bed="plink/{batch}_merged_mapped.bed", + bim="plink/{batch}_merged_mapped.bim", + fam="plink/{batch}_merged_mapped.fam" output: - vcf=temp("vcf/{segment}_merged_mapped_sorted.vcf.gz"), - temp_vcf=temp("vcf/{segment}_merged_mapped_regions.vcf.gz"), - temp_vcf_csi=temp("vcf/{segment}_merged_mapped_regions.vcf.gz.csi"), - bed=temp("plink/{segment}_merged_mapped_alleled.bed"), - bim=temp("plink/{segment}_merged_mapped_alleled.bim"), - fam=temp("plink/{segment}_merged_mapped_alleled.fam") + vcf=temp("vcf/{batch}_merged_mapped_sorted.vcf.gz"), + temp_vcf=temp("vcf/{batch}_merged_mapped_regions.vcf.gz"), + temp_vcf_csi=temp("vcf/{batch}_merged_mapped_regions.vcf.gz.csi"), + bed=temp("plink/{batch}_merged_mapped_alleled.bed"), + bim=temp("plink/{batch}_merged_mapped_alleled.bim"), + fam=temp("plink/{batch}_merged_mapped_alleled.fam") params: - input = "plink/{segment}_merged_mapped", - vcf = "vcf/{segment}_merged_mapped_sorted.vcf.gz" + input = "plink/{batch}_merged_mapped", + vcf = "vcf/{batch}_merged_mapped_sorted.vcf.gz" conda: "../envs/bcf_plink.yaml" log: - plink="logs/plink/{segment}_prepare_vcf.log", - vcf="logs/vcf/{segment}_prepare_vcf.log" + plink="logs/plink/{batch}_prepare_vcf.log", + vcf="logs/vcf/{batch}_prepare_vcf.log" benchmark: - "benchmarks/plink/{segment}_prepare_vcf.txt" + "benchmarks/plink/{batch}_prepare_vcf.txt" shell: """ - plink --bfile {params.input} --a1-allele plink/{wildcards.segment}_merged_filter.bim.force_allele --make-bed --out plink/{wildcards.segment}_merged_mapped_alleled |& tee -a {log.plink} - plink --bfile plink/{wildcards.segment}_merged_mapped_alleled --keep-allele-order --output-chr M --export vcf bgz --out vcf/{wildcards.segment}_merged_mapped_clean |& tee -a {log.vcf} - mkdir vcf/temp_{wildcards.segment} - bcftools sort -T vcf/temp_{wildcards.segment} vcf/{wildcards.segment}_merged_mapped_clean.vcf.gz -O z -o {output.temp_vcf} |& tee -a {log.vcf} + plink --bfile {params.input} --a1-allele plink/{wildcards.batch}_merged_filter.bim.force_allele --make-bed --out plink/{wildcards.batch}_merged_mapped_alleled |& tee -a {log.plink} + plink --bfile plink/{wildcards.batch}_merged_mapped_alleled --keep-allele-order --output-chr M --export vcf bgz --out vcf/{wildcards.batch}_merged_mapped_clean |& tee -a {log.vcf} + mkdir vcf/temp_{wildcards.batch} + bcftools sort -T vcf/temp_{wildcards.batch} vcf/{wildcards.batch}_merged_mapped_clean.vcf.gz -O z -o {output.temp_vcf} |& tee -a {log.vcf} bcftools index -f {output.temp_vcf} |& tee -a {log.vcf} # need to check output for the potential issues bcftools view {output.temp_vcf} --regions 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22 -O z -o {output.vcf} - bcftools norm --check-ref e -f {GRCH37_FASTA} vcf/{wildcards.segment}_merged_mapped_sorted.vcf.gz -O u -o /dev/null |& tee -a {log.vcf} + bcftools norm --check-ref e -f {GRCH37_FASTA} vcf/{wildcards.batch}_merged_mapped_sorted.vcf.gz -O u -o /dev/null |& tee -a {log.vcf} bcftools index -f {output.vcf} | tee -a {log.vcf} """ diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 2badb015..f59f044e 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -1,11 +1,11 @@ -NUM_BATCHES = config["num_batches"] -BATCHES = list(range(1, int(NUM_BATCHES) + 1)))) +NUM_BATCHES = config["num_batches"] +BATCHES = list(range(1,int(NUM_BATCHES) + 1)) rule get_lists: input: vcf="input.vcf.gz" output: - temp(expand("vcf/segment{i}.txt", i=BATCHES) + temp(expand("vcf/batch{i}.txt",i=BATCHES)) params: num_batches=NUM_BATCHES conda: @@ -16,21 +16,21 @@ rule get_lists: total_lines=$(wc -l < vcf/samples.txt) num_files={params.num_batches} ((lines_per_file = (total_lines + num_files - 1) / num_files)) - split -l $lines_per_file vcf/samples.txt vcf/segment --additional-suffix=.txt --numeric-suffixes=1 - for file in $(find vcf -name "segment0[1-9].txt") + split -l $lines_per_file vcf/samples.txt vcf/batch --additional-suffix=.txt --numeric-suffixes=1 + for file in $(find vcf -name "batch0[1-9].txt") do new=$(echo "$file" | sed 's/0//g') mv "$file" "$new" done """ - -rule split_into_segments: + +rule split_into_batches: input: vcf="input.vcf.gz", - samples="vcf/{segment}.txt" + samples="vcf/{batch}.txt" output: - vcf=temp("vcf/{segment}.vcf.gz") + vcf=temp("vcf/{batch}.vcf.gz") conda: "../envs/bcftools.yaml" shell: @@ -38,10 +38,10 @@ rule split_into_segments: bcftools view -S {input.samples} {input.vcf} -O z -o {output.vcf} --force-samples """ - + rule recode_vcf: - input: vcf='vcf/{segment}.vcf.gz' - output: vcf=temp('vcf/{segment}_merged_recoded.vcf.gz') + input: vcf='vcf/{batch}.vcf.gz' + output: vcf=temp('vcf/{batch}_merged_recoded.vcf.gz') conda: "../envs/bcftools.yaml" shell: """ @@ -54,62 +54,61 @@ rule recode_vcf: bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t "^X,Y,XY,MT" -O z -o {output.vcf} """ - + if need_remove_imputation: rule remove_imputation: input: vcf=rules.recode_vcf.output['vcf'] output: - vcf=temp('vcf/{segment}_imputation_removed.vcf.gz') - log: "logs/vcf/remove_imputation{segment}.log" + vcf=temp('vcf/{batch}_imputation_removed.vcf.gz') + log: "logs/vcf/remove_imputation{batch}.log" script: '../scripts/remove_imputation.py' else: rule copy_vcf: input: vcf=rules.recode_vcf.output['vcf'] output: - vcf=temp('vcf/{segment}_imputation_removed.vcf.gz') + vcf=temp('vcf/{batch}_imputation_removed.vcf.gz') shell: """ cp {input.vcf} {output.vcf} """ - if assembly == "hg38": rule liftover: input: - vcf='vcf/{segment}_imputation_removed.vcf.gz' + vcf='vcf/{batch}_imputation_removed.vcf.gz' output: - vcf=temp("vcf/{segment}_merged_lifted.vcf.gz") + vcf=temp("vcf/{batch}_merged_lifted.vcf.gz") singularity: "docker://genxnetwork/picard:stable" log: - "logs/liftover/liftover{segment}.log" + "logs/liftover/liftover{batch}.log" params: mem_gb=_mem_gb_for_ram_hungry_jobs() resources: mem_mb=_mem_gb_for_ram_hungry_jobs() * 1024 shell: """ - java -Xmx{params.mem_gb}g -jar /picard/picard.jar LiftoverVcf WARN_ON_MISSING_CONTIG=true MAX_RECORDS_IN_RAM=5000 I={input.vcf} O={output.vcf} CHAIN={LIFT_CHAIN} REJECT=vcf/chr{segment}_rejected.vcf.gz R={GRCH37_FASTA} |& tee -a {log} + java -Xmx{params.mem_gb}g -jar /picard/picard.jar LiftoverVcf WARN_ON_MISSING_CONTIG=true MAX_RECORDS_IN_RAM=5000 I={input.vcf} O={output.vcf} CHAIN={LIFT_CHAIN} REJECT=vcf/chr{batch}_rejected.vcf.gz R={GRCH37_FASTA} |& tee -a {log} """ else: rule copy_liftover: input: - vcf='vcf/{segment}_imputation_removed.vcf.gz' + vcf='vcf/{batch}_imputation_removed.vcf.gz' output: - vcf=temp("vcf/{segment}_merged_lifted.vcf.gz") + vcf=temp("vcf/{batch}_merged_lifted.vcf.gz") shell: """ cp {input.vcf} {output.vcf} """ - + rule recode_snp_ids: input: - vcf="vcf/{segment}_merged_lifted.vcf.gz" + vcf="vcf/{batch}_merged_lifted.vcf.gz" output: - vcf=temp("vcf/{segment}_merged_lifted_id.vcf.gz") + vcf=temp("vcf/{batch}_merged_lifted_id.vcf.gz") conda: "../envs/bcftools.yaml" shell: @@ -117,73 +116,71 @@ rule recode_snp_ids: bcftools annotate --set-id '%CHROM:%POS:%REF:%FIRST_ALT' {input.vcf} -O z -o {output.vcf} """ - + include: "../rules/filter.smk" - if need_phase: include: "../rules/phasing.smk" else: rule copy_phase: input: - vcf="vcf/{segment}_merged_mapped_sorted.vcf.gz" + vcf="vcf/{batch}_merged_mapped_sorted.vcf.gz" output: - vcf=temp("phase/{segment}_merged_phased.vcf.gz") + vcf=temp("phase/{batch}_merged_phased.vcf.gz") shell: """ cp {input.vcf} {output.vcf} """ - if need_imputation: include: "../rules/imputation.smk" else: rule copy_imputation: input: - vcf="phase/{segment}_merged_phased.vcf.gz" + vcf="phase/{batch}_merged_phased.vcf.gz" output: - vcf=temp("preprocessed/{segment}_data.vcf.gz") + vcf=temp("preprocessed/{batch}_data.vcf.gz") shell: """ cp {input.vcf} {output.vcf} """ - + rule convert_mapped_to_plink: input: - vcf="preprocessed/{segment}_data.vcf.gz" + vcf="preprocessed/{batch}_data.vcf.gz" output: - bed=temp("preprocessed/{segment}_data.bed"), - fam=temp("preprocessed/{segment}_data.fam"), - bim=temp("preprocessed/{segment}_data.bim") + bed=temp("preprocessed/{batch}_data.bed"), + fam=temp("preprocessed/{batch}_data.fam"), + bim=temp("preprocessed/{batch}_data.bim") params: - out="preprocessed/{segment}_data" + out="preprocessed/{batch}_data" conda: "../envs/plink.yaml" log: - "logs/plink/convert_mapped_to_plink{segment}.log" + "logs/plink/convert_mapped_to_plink{batch}.log" benchmark: - "benchmarks/plink/convert_mapped_to_plink{segment}.txt" + "benchmarks/plink/convert_mapped_to_plink{batch}.txt" shell: """ plink --vcf {input} --make-bed --out {params.out} |& tee {log} """ - + rule ibis_mapping: input: bim=rules.convert_mapped_to_plink.output['bim'] params: - input="preprocessed/segement{segment}_data", + input="preprocessed/segement{batch}_data", genetic_map_GRCh37=expand(GENETIC_MAP_GRCH37,chrom=CHROMOSOMES) conda: "../envs/ibis.yaml" output: - "preprocessed/{segment}_data_mapped.bim" + "preprocessed/{batch}_data_mapped.bim" log: - "logs/ibis/run_ibis_mapping{segment}.log" + "logs/ibis/run_ibis_mapping{batch}.log" benchmark: - "benchmarks/ibis/run_ibis_mapping{segment}.txt" + "benchmarks/ibis/run_ibis_mapping{batch}.txt" shell: """ (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} @@ -192,42 +189,46 @@ rule ibis_mapping: rule index_vcf: input: - segments_vcf="preprocessed/{segment}_data.vcf.gz" + batches_vcf="preprocessed/{batch}_data.vcf.gz" output: - segments_vcf_index = temp("preprocessed/{segment}_data.vcf.gz.csi") + batches_vcf_index=temp("preprocessed/{batch}_data.vcf.gz.csi") conda: "../envs/bcftools.yaml" shell: """ - bcftools index -f {input.segments_vcf} + bcftools index -f {input.batches_vcf} """ - - + + rule merge_vcf: input: - segments_vcf_index = expand("preprocessed/segment{s}_data.vcf.gz.csi", s=BATCHES), - segments_vcf = expand("preprocessed/segment{s}_data.vcf.gz", s=BATCHES) + batches_vcf_index=expand("preprocessed/batch{s}_data.vcf.gz.csi",s=BATCHES), + batches_vcf=expand("preprocessed/batch{s}_data.vcf.gz",s=BATCHES) output: - vcf = "preprocessed/data.vcf.gz" + vcf="preprocessed/data.vcf.gz" + params: + num_batches=NUM_BATCHES conda: "../envs/bcftools.yaml" shell: """ - bcftools merge --merge id {input.segments_vcf} -O z -o {output.vcf} + PARALLEL_CORES={params.num_batches} + source ../scripts/bcfmergeparall.sh + parallel_bcftools_merge -m all {input.batches_vcf} | bcftools view -O z > {output.vcf} """ - - + + rule merge_bed: input: - segments_bim_mapped=expand("preprocessed/segment{s}_data_mapped.bim", s=BATCHES), - segments_bed=expand("preprocessed/segment{s}_data.bed", s=BATCHES), - segments_fam=expand("preprocessed/segment{s}_data.fam", s=BATCHES) + batches_bim_mapped=expand("preprocessed/batch{s}_data_mapped.bim",s=BATCHES), + batches_bed=expand("preprocessed/batch{s}_data.bed",s=BATCHES), + batches_fam=expand("preprocessed/batch{s}_data.fam",s=BATCHES) output: bed="preprocessed/data.bed", fam="preprocessed/data.fam", bim_mapped="preprocessed/data_mapped.bim" params: - seg=expand("preprocessed/segment{s}_data", s=BATCHES) + seg=expand("preprocessed/batch{s}_data",s=BATCHES) conda: "../envs/plink.yaml" shell: @@ -237,22 +238,22 @@ rule merge_bed: new=$(echo "$file" | sed 's/_mapped//g') mv "$file" "$new" done - + for file in {params.seg} do echo "$file.bed $file.bim $file.fam" >> files_list.txt done - + plink --merge-list files_list.txt --make-bed --out preprocessed/data mv preprocessed/data.bim preprocessed/data_mapped.bim """ - + rule remove_mapping: input: - bim_mapped = "preprocessed/data_mapped.bim" + bim_mapped="preprocessed/data_mapped.bim" output: - bim = "preprocessed/data.bim" + bim="preprocessed/data.bim" conda: "../envs/remove_map.yaml" script: diff --git a/scripts/bcfmergeparall.sh b/scripts/bcfmergeparall.sh index e69de29b..1e355551 100644 --- a/scripts/bcfmergeparall.sh +++ b/scripts/bcfmergeparall.sh @@ -0,0 +1,31 @@ +#!/bin/bash +function vcf_chromosomes() { + # Fetch contigs from a vcf file. + bcftools view -h $1 | \ + grep 'contig' | \ + egrep -o "ID=([^,]+)" | \ + sed 's/ID=//g' | \ + tr '\n' ' ' +} + +function parallel_bcftools_merge() { + file_set=`echo $@ | egrep -o '(\-l|\-\-file-list)(=|[ ]+)[^ ]+' | tr '=' ' ' | cut -f 2 -d ' '` + if [ -n "${file_set}" ] + then + find_vcf=`cat ${file_set} | head -n 1` + else + find_vcf=`echo $@ | tr '\t' '\n' | egrep -o '[^ ]+.vcf.gz' | awk 'NR == 1 { print }' - ` + fi + contigs=`vcf_chromosomes ${find_vcf}` + current_dir=$(dirname ${find_vcf}) + hash_merge=`echo "$@" | md5sum | cut -c 1-5` + output_prefix="${current_dir}/parallel_merge.${hash_merge}" + + parallel --gnu --workdir ${current_dir} \ + --env args -j ${PARALLEL_CORES} \ + 'bcftools merge -r {1} -O u ' $@ ' > ' ${output_prefix}'.{1}.bcf' ::: ${contigs} + + order=`echo $contigs | tr ' ' '\n' | awk -v "prefix=${output_prefix}" '{ print prefix "." $0 ".bcf" }'` + bcftools concat -O v ${order} | grep -v 'parallel_merge' | sed 's/##bcftools_mergeCommand=merge -r I -O u /##bcftools_mergeCommand=merge /g' | bcftools view -O u + rm ${order} +} \ No newline at end of file From e7747750d4991956b842ae3fe2cde500a6f1c552 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Tue, 22 Mar 2022 11:37:27 +0300 Subject: [PATCH 034/129] replaced " -> ' --- rules/filter.smk | 134 +++++++++++++++++++++++------------------------ 1 file changed, 67 insertions(+), 67 deletions(-) diff --git a/rules/filter.smk b/rules/filter.smk index b80c23b1..da3fbe17 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -1,99 +1,99 @@ rule vcf_stats: input: - vcf="vcf/{batch}.vcf.gz" + vcf='vcf/{batch}.vcf.gz' output: - stats="stats/{batch}_lifted_vcf.txt", - psc="stats/{batch}_lifted_vcf.psc" + stats='stats/{batch}_lifted_vcf.txt', + psc='stats/{batch}_lifted_vcf.psc' params: - samples="vcf/{batch}_merged_lifted.vcf.samples" + samples='vcf/{batch}_merged_lifted.vcf.samples' conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' shell: - """ + ''' bcftools query --list-samples {input.vcf} > {params.samples} bcftools stats -S {params.samples} {input.vcf} > {output.stats} # PSC means per-sample counts - cat {output.stats} | grep "^PSC" > {output.psc} - """ + cat {output.stats} | grep '^PSC' > {output.psc} + ''' rule select_bad_samples: input: psc=rules.vcf_stats.output.psc output: - bad_samples="vcf/{batch}_lifted_vcf.badsamples", - report="results/{batch}_bad_samples_report.tsv" - log: "logs/vcf/{batch}_select_bad_samples.log" + bad_samples='vcf/{batch}_lifted_vcf.badsamples', + report='results/{batch}_bad_samples_report.tsv' + log: 'logs/vcf/{batch}_select_bad_samples.log' params: - samples="vcf/{batch}_merged_lifted.vcf.samples" + samples='vcf/{batch}_merged_lifted.vcf.samples' conda: - "../envs/evaluation.yaml" + '../envs/evaluation.yaml' script: - "../scripts/select_bad_samples.py" + '../scripts/select_bad_samples.py' rule plink_filter: input: - vcf="vcf/{batch}_merged_lifted_id.vcf.gz", + vcf='vcf/{batch}_merged_lifted_id.vcf.gz', bad_samples=rules.select_bad_samples.output.bad_samples output: - bed = temp("plink/{batch}_merged_filter.bed"), - bim = temp("plink/{batch}_merged_filter.bim"), - fam = temp("plink/{batch}_merged_filter.fam") + bed = temp('plink/{batch}_merged_filter.bed'), + bim = temp('plink/{batch}_merged_filter.bim'), + fam = temp('plink/{batch}_merged_filter.fam') conda: - "../envs/plink.yaml" + '../envs/plink.yaml' params: - input = "{batch}_merged", - out = "{batch}_merged_filter" + input = '{batch}_merged', + out = '{batch}_merged_filter' log: - "logs/plink/{batch}_plink_filter.log" + 'logs/plink/{batch}_plink_filter.log' benchmark: - "benchmarks/plink/{batch}_plink_filter.txt" + 'benchmarks/plink/{batch}_plink_filter.txt' shell: - """ + ''' plink --vcf {input.vcf} --freqx --out plink/{params.out} plink --vcf {input.vcf} --remove {input.bad_samples} --make-bed --keep-allele-order --out plink/{params.out} |& tee {log} - """ + ''' rule pre_imputation_check: input: - "plink/{batch}_merged_filter.bim" + 'plink/{batch}_merged_filter.bim' params: SITE_1000GENOME output: - temp("plink/{batch}_merged_filter.bim.chr"), - temp("plink/{batch}_merged_filter.bim.pos"), - "plink/{batch}_merged_filter.bim.force_allele", - temp("plink/{batch}_merged_filter.bim.flip") + temp('plink/{batch}_merged_filter.bim.chr'), + temp('plink/{batch}_merged_filter.bim.pos'), + 'plink/{batch}_merged_filter.bim.force_allele', + temp('plink/{batch}_merged_filter.bim.flip') log: - "logs/plink/{batch}_pre_imputation_check.log" + 'logs/plink/{batch}_pre_imputation_check.log' benchmark: - "benchmarks/plink/{batch}_pre_imputation_check.txt" + 'benchmarks/plink/{batch}_pre_imputation_check.txt' script: - "../scripts/pre_imputation_check.py" + '../scripts/pre_imputation_check.py' rule plink_clean_up: input: - "plink/{batch}_merged_filter.bim.chr", - "plink/{batch}_merged_filter.bim.pos", - "plink/{batch}_merged_filter.bim.force_allele", - "plink/{batch}_merged_filter.bim.flip", - bed="plink/{batch}_merged_filter.bed", - bim="plink/{batch}_merged_filter.bim", - fam="plink/{batch}_merged_filter.fam" + 'plink/{batch}_merged_filter.bim.chr', + 'plink/{batch}_merged_filter.bim.pos', + 'plink/{batch}_merged_filter.bim.force_allele', + 'plink/{batch}_merged_filter.bim.flip', + bed='plink/{batch}_merged_filter.bed', + bim='plink/{batch}_merged_filter.bim', + fam='plink/{batch}_merged_filter.fam' output: - temp("plink/{batch}_merged_mapped.bim"), - temp("plink/{batch}_merged_mapped.bed"), - temp("plink/{batch}_merged_mapped.fam") + temp('plink/{batch}_merged_mapped.bim'), + temp('plink/{batch}_merged_mapped.bed'), + temp('plink/{batch}_merged_mapped.fam') params: - input = "plink/{batch}_merged_filter", - out = "plink/{batch}_merged_mapped" + input = 'plink/{batch}_merged_filter', + out = 'plink/{batch}_merged_mapped' conda: - "../envs/plink.yaml" + '../envs/plink.yaml' log: - "logs/plink/{batch}_plink_clean_up.log" + 'logs/plink/{batch}_plink_clean_up.log' benchmark: - "benchmarks/plink/{batch}_plink_clean_up.txt" + 'benchmarks/plink/{batch}_plink_clean_up.txt' shell: - """ + ''' # remove dublicates cut -f 2 {params.input}.bim | sort | uniq -d > plink/{wildcards.batch}_snp.dups plink --bfile {params.input} --exclude plink/{wildcards.batch}_snp.dups --make-bed --out plink/{wildcards.batch}_merged_filter_dub |& tee -a {log} @@ -107,32 +107,32 @@ rule plink_clean_up: rm plink/{wildcards.batch}_merged_extracted.* rm plink/{wildcards.batch}_merged_flipped.* rm plink/{wildcards.batch}_merged_chroped.* - """ + ''' rule prepare_vcf: input: - bed="plink/{batch}_merged_mapped.bed", - bim="plink/{batch}_merged_mapped.bim", - fam="plink/{batch}_merged_mapped.fam" + bed='plink/{batch}_merged_mapped.bed', + bim='plink/{batch}_merged_mapped.bim', + fam='plink/{batch}_merged_mapped.fam' output: - vcf=temp("vcf/{batch}_merged_mapped_sorted.vcf.gz"), - temp_vcf=temp("vcf/{batch}_merged_mapped_regions.vcf.gz"), - temp_vcf_csi=temp("vcf/{batch}_merged_mapped_regions.vcf.gz.csi"), - bed=temp("plink/{batch}_merged_mapped_alleled.bed"), - bim=temp("plink/{batch}_merged_mapped_alleled.bim"), - fam=temp("plink/{batch}_merged_mapped_alleled.fam") + vcf=temp('vcf/{batch}_merged_mapped_sorted.vcf.gz'), + temp_vcf=temp('vcf/{batch}_merged_mapped_regions.vcf.gz'), + temp_vcf_csi=temp('vcf/{batch}_merged_mapped_regions.vcf.gz.csi'), + bed=temp('plink/{batch}_merged_mapped_alleled.bed'), + bim=temp('plink/{batch}_merged_mapped_alleled.bim'), + fam=temp('plink/{batch}_merged_mapped_alleled.fam') params: - input = "plink/{batch}_merged_mapped", - vcf = "vcf/{batch}_merged_mapped_sorted.vcf.gz" + input = 'plink/{batch}_merged_mapped', + vcf = 'vcf/{batch}_merged_mapped_sorted.vcf.gz' conda: - "../envs/bcf_plink.yaml" + '../envs/bcf_plink.yaml' log: - plink="logs/plink/{batch}_prepare_vcf.log", - vcf="logs/vcf/{batch}_prepare_vcf.log" + plink='logs/plink/{batch}_prepare_vcf.log', + vcf='logs/vcf/{batch}_prepare_vcf.log' benchmark: - "benchmarks/plink/{batch}_prepare_vcf.txt" + 'benchmarks/plink/{batch}_prepare_vcf.txt' shell: - """ + ''' plink --bfile {params.input} --a1-allele plink/{wildcards.batch}_merged_filter.bim.force_allele --make-bed --out plink/{wildcards.batch}_merged_mapped_alleled |& tee -a {log.plink} plink --bfile plink/{wildcards.batch}_merged_mapped_alleled --keep-allele-order --output-chr M --export vcf bgz --out vcf/{wildcards.batch}_merged_mapped_clean |& tee -a {log.vcf} mkdir vcf/temp_{wildcards.batch} @@ -142,4 +142,4 @@ rule prepare_vcf: bcftools view {output.temp_vcf} --regions 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22 -O z -o {output.vcf} bcftools norm --check-ref e -f {GRCH37_FASTA} vcf/{wildcards.batch}_merged_mapped_sorted.vcf.gz -O u -o /dev/null |& tee -a {log.vcf} bcftools index -f {output.vcf} | tee -a {log.vcf} - """ + ''' From 9ab5f6ee1d867ee7a6e182f2428af86ef8deca2f Mon Sep 17 00:00:00 2001 From: Jahysama Date: Tue, 22 Mar 2022 11:38:53 +0300 Subject: [PATCH 035/129] replaced " -> ' --- rules/preprocessing.smk | 188 ++++++++++++++++++++-------------------- 1 file changed, 94 insertions(+), 94 deletions(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index f59f044e..386d83f7 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -1,58 +1,58 @@ -NUM_BATCHES = config["num_batches"] +NUM_BATCHES = config['num_batches'] BATCHES = list(range(1,int(NUM_BATCHES) + 1)) rule get_lists: input: - vcf="input.vcf.gz" + vcf='input.vcf.gz' output: - temp(expand("vcf/batch{i}.txt",i=BATCHES)) + temp(expand('vcf/batch{i}.txt',i=BATCHES)) params: num_batches=NUM_BATCHES conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' shell: - """ + ''' bcftools query --list-samples input.vcf.gz >> vcf/samples.txt total_lines=$(wc -l < vcf/samples.txt) num_files={params.num_batches} ((lines_per_file = (total_lines + num_files - 1) / num_files)) split -l $lines_per_file vcf/samples.txt vcf/batch --additional-suffix=.txt --numeric-suffixes=1 - for file in $(find vcf -name "batch0[1-9].txt") + for file in $(find vcf -name 'batch0[1-9].txt') do - new=$(echo "$file" | sed 's/0//g') - mv "$file" "$new" + new=$(echo '$file' | sed 's/0//g') + mv '$file' '$new' done - """ + ''' rule split_into_batches: input: - vcf="input.vcf.gz", - samples="vcf/{batch}.txt" + vcf='input.vcf.gz', + samples='vcf/{batch}.txt' output: - vcf=temp("vcf/{batch}.vcf.gz") + vcf=temp('vcf/{batch}.vcf.gz') conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' shell: - """ + ''' bcftools view -S {input.samples} {input.vcf} -O z -o {output.vcf} --force-samples - """ + ''' rule recode_vcf: input: vcf='vcf/{batch}.vcf.gz' output: vcf=temp('vcf/{batch}_merged_recoded.vcf.gz') - conda: "../envs/bcftools.yaml" + conda: '../envs/bcftools.yaml' shell: - """ + ''' rm -f chr_name_conv.txt for i in {{1..22}} X Y XY MT do - echo "chr$i $i" >> chr_name_conv.txt + echo 'chr$i $i' >> chr_name_conv.txt done - bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t "^X,Y,XY,MT" -O z -o {output.vcf} - """ + bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t '^X,Y,XY,MT' -O z -o {output.vcf} + ''' if need_remove_imputation: @@ -61,7 +61,7 @@ if need_remove_imputation: vcf=rules.recode_vcf.output['vcf'] output: vcf=temp('vcf/{batch}_imputation_removed.vcf.gz') - log: "logs/vcf/remove_imputation{batch}.log" + log: 'logs/vcf/remove_imputation{batch}.log' script: '../scripts/remove_imputation.py' else: rule copy_vcf: @@ -70,191 +70,191 @@ else: output: vcf=temp('vcf/{batch}_imputation_removed.vcf.gz') shell: - """ + ''' cp {input.vcf} {output.vcf} - """ + ''' -if assembly == "hg38": +if assembly == 'hg38': rule liftover: input: vcf='vcf/{batch}_imputation_removed.vcf.gz' output: - vcf=temp("vcf/{batch}_merged_lifted.vcf.gz") + vcf=temp('vcf/{batch}_merged_lifted.vcf.gz') singularity: - "docker://genxnetwork/picard:stable" + 'docker://genxnetwork/picard:stable' log: - "logs/liftover/liftover{batch}.log" + 'logs/liftover/liftover{batch}.log' params: mem_gb=_mem_gb_for_ram_hungry_jobs() resources: mem_mb=_mem_gb_for_ram_hungry_jobs() * 1024 shell: - """ + ''' java -Xmx{params.mem_gb}g -jar /picard/picard.jar LiftoverVcf WARN_ON_MISSING_CONTIG=true MAX_RECORDS_IN_RAM=5000 I={input.vcf} O={output.vcf} CHAIN={LIFT_CHAIN} REJECT=vcf/chr{batch}_rejected.vcf.gz R={GRCH37_FASTA} |& tee -a {log} - """ + ''' else: rule copy_liftover: input: vcf='vcf/{batch}_imputation_removed.vcf.gz' output: - vcf=temp("vcf/{batch}_merged_lifted.vcf.gz") + vcf=temp('vcf/{batch}_merged_lifted.vcf.gz') shell: - """ + ''' cp {input.vcf} {output.vcf} - """ + ''' rule recode_snp_ids: input: - vcf="vcf/{batch}_merged_lifted.vcf.gz" + vcf='vcf/{batch}_merged_lifted.vcf.gz' output: - vcf=temp("vcf/{batch}_merged_lifted_id.vcf.gz") + vcf=temp('vcf/{batch}_merged_lifted_id.vcf.gz') conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' shell: - """ + ''' bcftools annotate --set-id '%CHROM:%POS:%REF:%FIRST_ALT' {input.vcf} -O z -o {output.vcf} - """ + ''' -include: "../rules/filter.smk" +include: '../rules/filter.smk' if need_phase: - include: "../rules/phasing.smk" + include: '../rules/phasing.smk' else: rule copy_phase: input: - vcf="vcf/{batch}_merged_mapped_sorted.vcf.gz" + vcf='vcf/{batch}_merged_mapped_sorted.vcf.gz' output: - vcf=temp("phase/{batch}_merged_phased.vcf.gz") + vcf=temp('phase/{batch}_merged_phased.vcf.gz') shell: - """ + ''' cp {input.vcf} {output.vcf} - """ + ''' if need_imputation: - include: "../rules/imputation.smk" + include: '../rules/imputation.smk' else: rule copy_imputation: input: - vcf="phase/{batch}_merged_phased.vcf.gz" + vcf='phase/{batch}_merged_phased.vcf.gz' output: - vcf=temp("preprocessed/{batch}_data.vcf.gz") + vcf=temp('preprocessed/{batch}_data.vcf.gz') shell: - """ + ''' cp {input.vcf} {output.vcf} - """ + ''' rule convert_mapped_to_plink: input: - vcf="preprocessed/{batch}_data.vcf.gz" + vcf='preprocessed/{batch}_data.vcf.gz' output: - bed=temp("preprocessed/{batch}_data.bed"), - fam=temp("preprocessed/{batch}_data.fam"), - bim=temp("preprocessed/{batch}_data.bim") + bed=temp('preprocessed/{batch}_data.bed'), + fam=temp('preprocessed/{batch}_data.fam'), + bim=temp('preprocessed/{batch}_data.bim') params: - out="preprocessed/{batch}_data" + out='preprocessed/{batch}_data' conda: - "../envs/plink.yaml" + '../envs/plink.yaml' log: - "logs/plink/convert_mapped_to_plink{batch}.log" + 'logs/plink/convert_mapped_to_plink{batch}.log' benchmark: - "benchmarks/plink/convert_mapped_to_plink{batch}.txt" + 'benchmarks/plink/convert_mapped_to_plink{batch}.txt' shell: - """ + ''' plink --vcf {input} --make-bed --out {params.out} |& tee {log} - """ + ''' rule ibis_mapping: input: bim=rules.convert_mapped_to_plink.output['bim'] params: - input="preprocessed/segement{batch}_data", + input='preprocessed/segement{batch}_data', genetic_map_GRCh37=expand(GENETIC_MAP_GRCH37,chrom=CHROMOSOMES) conda: - "../envs/ibis.yaml" + '../envs/ibis.yaml' output: - "preprocessed/{batch}_data_mapped.bim" + 'preprocessed/{batch}_data_mapped.bim' log: - "logs/ibis/run_ibis_mapping{batch}.log" + 'logs/ibis/run_ibis_mapping{batch}.log' benchmark: - "benchmarks/ibis/run_ibis_mapping{batch}.txt" + 'benchmarks/ibis/run_ibis_mapping{batch}.txt' shell: - """ + ''' (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} - """ + ''' rule index_vcf: input: - batches_vcf="preprocessed/{batch}_data.vcf.gz" + batches_vcf='preprocessed/{batch}_data.vcf.gz' output: - batches_vcf_index=temp("preprocessed/{batch}_data.vcf.gz.csi") + batches_vcf_index=temp('preprocessed/{batch}_data.vcf.gz.csi') conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' shell: - """ + ''' bcftools index -f {input.batches_vcf} - """ + ''' rule merge_vcf: input: - batches_vcf_index=expand("preprocessed/batch{s}_data.vcf.gz.csi",s=BATCHES), - batches_vcf=expand("preprocessed/batch{s}_data.vcf.gz",s=BATCHES) + batches_vcf_index=expand('preprocessed/batch{s}_data.vcf.gz.csi',s=BATCHES), + batches_vcf=expand('preprocessed/batch{s}_data.vcf.gz',s=BATCHES) output: - vcf="preprocessed/data.vcf.gz" + vcf='preprocessed/data.vcf.gz' params: num_batches=NUM_BATCHES conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' shell: - """ + ''' PARALLEL_CORES={params.num_batches} source ../scripts/bcfmergeparall.sh parallel_bcftools_merge -m all {input.batches_vcf} | bcftools view -O z > {output.vcf} - """ + ''' rule merge_bed: input: - batches_bim_mapped=expand("preprocessed/batch{s}_data_mapped.bim",s=BATCHES), - batches_bed=expand("preprocessed/batch{s}_data.bed",s=BATCHES), - batches_fam=expand("preprocessed/batch{s}_data.fam",s=BATCHES) + batches_bim_mapped=expand('preprocessed/batch{s}_data_mapped.bim',s=BATCHES), + batches_bed=expand('preprocessed/batch{s}_data.bed',s=BATCHES), + batches_fam=expand('preprocessed/batch{s}_data.fam',s=BATCHES) output: - bed="preprocessed/data.bed", - fam="preprocessed/data.fam", - bim_mapped="preprocessed/data_mapped.bim" + bed='preprocessed/data.bed', + fam='preprocessed/data.fam', + bim_mapped='preprocessed/data_mapped.bim' params: - seg=expand("preprocessed/batch{s}_data",s=BATCHES) + seg=expand('preprocessed/batch{s}_data',s=BATCHES) conda: - "../envs/plink.yaml" + '../envs/plink.yaml' shell: - """ - for file in $(find preprocessed -name "*_mapped.bim") + ''' + for file in $(find preprocessed -name '*_mapped.bim') do - new=$(echo "$file" | sed 's/_mapped//g') - mv "$file" "$new" + new=$(echo '$file' | sed 's/_mapped//g') + mv '$file' '$new' done for file in {params.seg} do - echo "$file.bed $file.bim $file.fam" >> files_list.txt + echo '$file.bed $file.bim $file.fam' >> files_list.txt done plink --merge-list files_list.txt --make-bed --out preprocessed/data mv preprocessed/data.bim preprocessed/data_mapped.bim - """ + ''' rule remove_mapping: input: - bim_mapped="preprocessed/data_mapped.bim" + bim_mapped='preprocessed/data_mapped.bim' output: - bim="preprocessed/data.bim" + bim='preprocessed/data.bim' conda: - "../envs/remove_map.yaml" + '../envs/remove_map.yaml' script: - "../scripts/remove_mapping.py" + '../scripts/remove_mapping.py' From 382f7488662ee7e3caeff082bcd4dae4fad5baf3 Mon Sep 17 00:00:00 2001 From: Misha Lebedev <43742053+josephkott@users.noreply.github.com> Date: Wed, 23 Mar 2022 19:22:09 +0300 Subject: [PATCH 036/129] Update rules/preprocessing.smk --- rules/preprocessing.smk | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 386d83f7..60f664c0 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -5,7 +5,7 @@ rule get_lists: input: vcf='input.vcf.gz' output: - temp(expand('vcf/batch{i}.txt',i=BATCHES)) + temp(expand('vcf/batch{i}.txt', i=BATCHES)) params: num_batches=NUM_BATCHES conda: From 6fc2ece569f2c8f3b73cb719a2838ba591f2f621 Mon Sep 17 00:00:00 2001 From: Misha Lebedev <43742053+josephkott@users.noreply.github.com> Date: Wed, 23 Mar 2022 19:23:06 +0300 Subject: [PATCH 037/129] Update rules/preprocessing.smk --- rules/preprocessing.smk | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 60f664c0..1db6d702 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -1,5 +1,5 @@ NUM_BATCHES = config['num_batches'] -BATCHES = list(range(1,int(NUM_BATCHES) + 1)) +BATCHES = list(range(1, int(NUM_BATCHES) + 1)) rule get_lists: input: From abd57a6d43aea92124301c133ecb40cb510dc6e3 Mon Sep 17 00:00:00 2001 From: Misha Lebedev <43742053+josephkott@users.noreply.github.com> Date: Wed, 23 Mar 2022 19:26:31 +0300 Subject: [PATCH 038/129] Update scripts/remove_mapping.py --- scripts/remove_mapping.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/remove_mapping.py b/scripts/remove_mapping.py index f5d0a934..f0822e96 100644 --- a/scripts/remove_mapping.py +++ b/scripts/remove_mapping.py @@ -6,6 +6,6 @@ bim_path = snakemake.output['bim'] bim_mapped = pd.read_csv(bim_mapped_path, sep='\t', header=None) - bim_mapped.iloc[:,2] = {'2':[0]*len(bim_mapped)} + bim_mapped.iloc[:, 2] = {'2': [0] * len(bim_mapped)} bim_mapped.iloc[:,2] = bim_mapped.iloc[:,2].fillna(0) bim_mapped.to_csv(bim_path, sep="\t", header=False, index=False) From 91b4d00f7716200086391792efe773c89465d59e Mon Sep 17 00:00:00 2001 From: Misha Lebedev <43742053+josephkott@users.noreply.github.com> Date: Wed, 23 Mar 2022 19:26:40 +0300 Subject: [PATCH 039/129] Update scripts/remove_mapping.py --- scripts/remove_mapping.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/remove_mapping.py b/scripts/remove_mapping.py index f0822e96..79340482 100644 --- a/scripts/remove_mapping.py +++ b/scripts/remove_mapping.py @@ -7,5 +7,5 @@ bim_mapped = pd.read_csv(bim_mapped_path, sep='\t', header=None) bim_mapped.iloc[:, 2] = {'2': [0] * len(bim_mapped)} - bim_mapped.iloc[:,2] = bim_mapped.iloc[:,2].fillna(0) + bim_mapped.iloc[:, 2] = bim_mapped.iloc[:, 2].fillna(0) bim_mapped.to_csv(bim_path, sep="\t", header=False, index=False) From c9864eb69d7188436f5d455b1f0734cb614b5d9a Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Wed, 23 Mar 2022 20:00:55 +0300 Subject: [PATCH 040/129] Delete dag.pdf --- rules/dag.pdf | Bin 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 rules/dag.pdf diff --git a/rules/dag.pdf b/rules/dag.pdf deleted file mode 100644 index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..0000000000000000000000000000000000000000 From ec0fd7eda85e3e47b3c5778d3b02690614ad3f87 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Wed, 23 Mar 2022 20:01:59 +0300 Subject: [PATCH 041/129] deleted num_batches --- config.yaml | 1 - 1 file changed, 1 deletion(-) diff --git a/config.yaml b/config.yaml index 0fb4e9cf..1af90bdc 100644 --- a/config.yaml +++ b/config.yaml @@ -11,7 +11,6 @@ use_simulated_ibd: False use_rapid: False use_ibis: False ref_dir: /media/ref -num_batches: 10 azure_public_key: "?sv=2020-08-04&ss=f&srt=sco&sp=r&se=2022-08-08T14:35:53Z&st=2021-08-27T06:35:53Z&spr=https&sig=SjxrSn2KBuQYjYgT2ZZTHQ6IOhA%2BRUSvLIgog%2FH2Tnk%3D" 1000g_public_key: "?sv=2019-10-10&si=prod&sr=c&sig=9nzcxaQn0NprMPlSh4RhFQHcXedLQIcFgbERiooHEqM%3D" reference: From a03ee4ed7c2a2eb60d5fa45202db142c31ea7469 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Wed, 23 Mar 2022 20:28:50 +0300 Subject: [PATCH 042/129] added breaks --- scripts/bcfmergeparall.sh | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/scripts/bcfmergeparall.sh b/scripts/bcfmergeparall.sh index 1e355551..11c39ce3 100644 --- a/scripts/bcfmergeparall.sh +++ b/scripts/bcfmergeparall.sh @@ -26,6 +26,8 @@ function parallel_bcftools_merge() { 'bcftools merge -r {1} -O u ' $@ ' > ' ${output_prefix}'.{1}.bcf' ::: ${contigs} order=`echo $contigs | tr ' ' '\n' | awk -v "prefix=${output_prefix}" '{ print prefix "." $0 ".bcf" }'` - bcftools concat -O v ${order} | grep -v 'parallel_merge' | sed 's/##bcftools_mergeCommand=merge -r I -O u /##bcftools_mergeCommand=merge /g' | bcftools view -O u + bcftools concat -O v ${order} | grep -v 'parallel_merge' | \ + sed 's/##bcftools_mergeCommand=merge -r I -O u /##bcftools_mergeCommand=merge /g' | \ + bcftools view -O u rm ${order} -} \ No newline at end of file +} From 7415a89338d6c5f6c5ddacacc1c62f4893c856d9 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Sun, 27 Mar 2022 16:18:24 +0300 Subject: [PATCH 043/129] added num_batches again I need to pass --cores in config.yaml, because workflow.cores doesn't seem to work outside of Snakemake rules. --- config.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/config.yaml b/config.yaml index 1af90bdc..9cd992f1 100644 --- a/config.yaml +++ b/config.yaml @@ -5,6 +5,7 @@ ibis_min_snp: 500 zero_seg_count: 0.5 zero_seg_len: 5.0 alpha: 0.01 +num_batches: 10 samples_file: samples.tsv vcf_file: vcf/merged.vcf.gz use_simulated_ibd: False From 36aef26b7f847a587ceb83f64c201f3fa36d5fb5 Mon Sep 17 00:00:00 2001 From: Alexander Tischenko Date: Wed, 30 Mar 2022 13:08:43 +0300 Subject: [PATCH 044/129] Fix Dropbox filesize checking --- validate_files.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/validate_files.py b/validate_files.py index 4248f24a..506b5bfa 100644 --- a/validate_files.py +++ b/validate_files.py @@ -47,7 +47,7 @@ def get_dropbox_filesize(url_parsed: ParseResult) -> int: url_parsed = url_parsed._replace(query=query) url = urlunparse(url_parsed) file = urlopen(Request(url, method='HEAD')) - return int(file.headers.get('X-Dropbox-Content-Length')) + return int(file.headers.get('X-Dropbox-Content-Length') or file.headers.get('Content-Length')) def get_url(url, access_keys): From 415be4bd60221efc1bc52c09bef127122f2d98dd Mon Sep 17 00:00:00 2001 From: Jahysama Date: Thu, 7 Apr 2022 10:34:35 +0300 Subject: [PATCH 045/129] fixed java not found bug --- envs/picard.yaml | 5 +++++ workflows/reference/Snakefile | 5 +++-- 2 files changed, 8 insertions(+), 2 deletions(-) create mode 100644 envs/picard.yaml diff --git a/envs/picard.yaml b/envs/picard.yaml new file mode 100644 index 00000000..3572a7e8 --- /dev/null +++ b/envs/picard.yaml @@ -0,0 +1,5 @@ +name: picard +channels: + - conda-forge +dependencies: + - openjdk==11.0.9.1 \ No newline at end of file diff --git a/workflows/reference/Snakefile b/workflows/reference/Snakefile index 4d7ee1ff..316d30b3 100644 --- a/workflows/reference/Snakefile +++ b/workflows/reference/Snakefile @@ -73,7 +73,6 @@ if need_phase or need_imputation: lift_chain = LIFT_CHAIN, SITE_1000GENOME = SITE_1000GENOME, pedsim_map = PEDSIM_MAP, - hd_genotype_chip = HD_GENOTYPE_CHIP, affymetrix_chip = AFFYMETRIX_CHIP, vcfRef = expand(REF_VCF, chrom=CHROMOSOMES), refHaps = expand(REF_HAPS, chrom=CHROMOSOMES) @@ -130,6 +129,8 @@ rule create_fasta_dict: expand("{ref}.dict", ref=GRCH37_FASTA) log: "logs/ref/create_fasta_dict.log" + conda: + "../../envs/picard.yaml" shell: """ wget {PICARD_url} --tries 50 -c |& tee -a {log} @@ -348,4 +349,4 @@ rule download_pedsim_map: | sed 's/^chr//' >> {PEDSIM_MAP}; done rm -f {REF_DIR}/{PEDSIM_MAP_basename} |& tee -a {log} - """ + """ \ No newline at end of file From e94306e58b1b700cf3e93103c341f6a8f673eb65 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Thu, 7 Apr 2022 11:06:29 +0300 Subject: [PATCH 046/129] fixed reference downloading command double flagging --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 090a7eda..c25922d2 100644 --- a/launcher.py +++ b/launcher.py @@ -391,7 +391,7 @@ def copy_input(input_dir, working_dir, samples_file): snakefile=snakefile, configfiles=[args.configfile or 'config.yaml'], config=config_dict, - workdir=args.directory, + workdir=args.directory if args.command != 'reference' else args.ref_directory, cores=args.cores, unlock=args.unlock, printshellcmds=True, From e7c1668e39db4970b64dcdb1e0b97005e95df26f Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 7 Apr 2022 19:06:03 +0300 Subject: [PATCH 047/129] added new line at the end of the file --- envs/picard.yaml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/envs/picard.yaml b/envs/picard.yaml index 3572a7e8..e58cd3b1 100644 --- a/envs/picard.yaml +++ b/envs/picard.yaml @@ -2,4 +2,5 @@ name: picard channels: - conda-forge dependencies: - - openjdk==11.0.9.1 \ No newline at end of file + - openjdk==11.0.9.1 + From fc4fa388c3d92c89bd38c27e527954cbcbfa01ad Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 7 Apr 2022 19:06:32 +0300 Subject: [PATCH 048/129] added new line at the end of the file --- workflows/reference/Snakefile | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/workflows/reference/Snakefile b/workflows/reference/Snakefile index 316d30b3..0b9ba705 100644 --- a/workflows/reference/Snakefile +++ b/workflows/reference/Snakefile @@ -349,4 +349,5 @@ rule download_pedsim_map: | sed 's/^chr//' >> {PEDSIM_MAP}; done rm -f {REF_DIR}/{PEDSIM_MAP_basename} |& tee -a {log} - """ \ No newline at end of file + """ + From 8411820a1274d436fe4f0ef92022310c5c269c22 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 7 Apr 2022 19:38:53 +0300 Subject: [PATCH 049/129] renamed picard.yaml to java.yaml --- envs/{picard.yaml => java.yaml} | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) rename envs/{picard.yaml => java.yaml} (83%) diff --git a/envs/picard.yaml b/envs/java.yaml similarity index 83% rename from envs/picard.yaml rename to envs/java.yaml index e58cd3b1..d2b18e58 100644 --- a/envs/picard.yaml +++ b/envs/java.yaml @@ -1,4 +1,4 @@ -name: picard +name: java channels: - conda-forge dependencies: From 924b42dd72880cc7dba8b48ac1edbae2a9278cd0 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 7 Apr 2022 19:40:13 +0300 Subject: [PATCH 050/129] renamed picard.yaml to java.yaml --- workflows/reference/Snakefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/workflows/reference/Snakefile b/workflows/reference/Snakefile index 0b9ba705..4e198519 100644 --- a/workflows/reference/Snakefile +++ b/workflows/reference/Snakefile @@ -130,7 +130,7 @@ rule create_fasta_dict: log: "logs/ref/create_fasta_dict.log" conda: - "../../envs/picard.yaml" + "../../envs/java.yaml" shell: """ wget {PICARD_url} --tries 50 -c |& tee -a {log} From 803b4ec314a3f7a149d05a3a596740c598a45746 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 7 Apr 2022 19:49:03 +0300 Subject: [PATCH 051/129] Update java.yaml --- envs/java.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/envs/java.yaml b/envs/java.yaml index d2b18e58..8b52b465 100644 --- a/envs/java.yaml +++ b/envs/java.yaml @@ -2,5 +2,5 @@ name: java channels: - conda-forge dependencies: - - openjdk==11.0.9.1 + - openjdk==11.0.9.1 From 558c4bdba1f0ea038985810eba32fb01187f80da Mon Sep 17 00:00:00 2001 From: TechWriter Date: Mon, 11 Apr 2022 20:41:44 +0300 Subject: [PATCH 052/129] add spaces --- readme.md | 59 +++++++++++++++++++++++++++++++++++++++++++++++-------- 1 file changed, 51 insertions(+), 8 deletions(-) diff --git a/readme.md b/readme.md index 0fa02b6f..6713af6c 100644 --- a/readme.md +++ b/readme.md @@ -2,8 +2,10 @@ ## Description -GRAPE is an open-source end-to-end Genomic RelAtedness detection PipelinE. -It requires a single multisamples VCF file as input and has a separate workflow for downloading and checking the integrity of reference datasets +GRAPE is an open-source end-to-end Genomic Relatedness detection Pipeline. + +It requires a single multisamples VCF file as input and has a separate workflow for downloading and checking the integrity of reference datasets. + GRAPE incorporates comprehensive data preprocessing, quality control (QC), and several workflows for relatedness inference.

@@ -21,16 +23,22 @@ The pipeline has three main steps: 2. Quality control and data preprocessing. 3. Application of the relationship inference workflow. -The pipeline is implemented with the Snakemake framework and can be accessible through the `snakemake` command. +The pipeline is implemented with the [Snakemake framework](https://snakemake.github.io/) and can be accessible through the `snakemake` command. + All the pipeline functionality is embedded into the GRAPE launcher: `launcher.py`, that invokes Snakemake under the hood. + By default, all the commands just check the accessibility of the data and build the computational graph. + To actually perform computation one should add `--real-run` flag to all the commands. ## Downloading of the Reference Datasets This step only needs to be done once. + To download reference dataset one should use `reference` command of the pipeline launcher. + The command below downloads needed references to the directory specified by the flag `--ref-directory`. + After that `--ref-directory` argument should now be used in all subsequent commands. ```bash @@ -39,6 +47,7 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ``` If phasing and imputation are required (mainly for the GERMLINE workflow) one should specify additional `--phase` and `--impute` flags to previous command to download additional reference datasets. + Total amount of required disk space is about **50GB**. ```bash @@ -48,8 +57,11 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ``` There is another options to download all required reference data as a single file. + This file is prepared by us and preloaded on our side in the cloud. + It can be done by specifying additional flag `--use-bundle` to the `reference` command. + This way is faster, since all the post-processing procedures have been already performed. ```bash @@ -61,8 +73,11 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ## Quality Control and Data Preprocessing GRAPE have a versatile and configurable preprocessing workflow. + One part of the preprocessing is required and must be performed before the relationship inference workflow. + It is launched by the `preprocess` command of the GRAPE. + Along with some necessary technical procedures, preprocessing includes the following steps. * **[Required] SNPs quality control by minor allele frequency (MAF) and the missingness rate**. @@ -122,7 +137,9 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ## GRAPE Relatedness Inference Workflows There are _three_ relationship inference workflows implemented in GRAPE. + These workflows are activated by the `find` command of the launcher. + Workflow selection is made by the `--flow` parameter. 1. **IBIS + ERSA**, `--flow ibis`. @@ -186,9 +203,12 @@ g1-b1-i1 g3-b1-i1 2 2 0.2369 0.1163 * `id1` - ID of the first sample in a pair of relatives. * `id2` - ID of the second sample in a pair of relatives, `id1` is always less than `id2`. - * `king_degree` - Numeric degree of relationship estimated by KING; `0` means duplicates or MZ twins, - `1` means parent-offspring (PO), `2` can be either full siblings (FS), half siblings and grandmother/grandfather with a granddaughter/grandson. - `3` is aunt/uncle with a niece/nephew, as described in table in https://en.wikipedia.org/wiki/Coefficient_of_relationship. + * `king_degree` - Numeric degree of relationship estimated by KING; + - `0` means duplicates or MZ twins, + - `1` means parent-offspring (PO), + - `2` can be either full siblings (FS), half siblings and grandmother/grandfather with a granddaughter/grandson. + - `3` is aunt/uncle with a niece/nephew, as described in table in https://en.wikipedia.org/wiki/Coefficient_of_relationship. + If `king_degree` exists, then `final_degree` will be equal to `king_degree`. * `king_relation` - further differentiation for the first 2 degrees of KING; `king_degree` equals `1` means PO - parent-offspring, also KING detects FS in some of second degrees. * `shared_genome_proportion` is the approximate fraction of genome shared by two individuals. @@ -197,10 +217,10 @@ g1-b1-i1 g3-b1-i1 2 2 0.2369 0.1163 For 4th+ degrees it is simply half of total length of IBD1 segments. * `kinship` is the KING kinship coefficient. * `ersa_degree` is the degree estimated from IBD segments by ERSA, it is used for the `final_degree` when `king_degree` does not exist. - * `ersa_lower_bound` / `ersa_upper_bound` is the lower / upper bound of the degree estimated by the ERSA using confidence interval corresponding to the significance level $\alpha$ (`--alpha`). + * `ersa_lower_bound` / `ersa_upper_bound` is the lower / upper bound of the degree estimated by the ERSA using confidence interval corresponding to the significance level $\alpha$ (`--alpha`). Accordingly to the ERSA likelihood model, true degree does not belong to this interval with probability equals to $\alpha$. * `shared_ancestors` is the most likeliest number of shared ancestors. - If it equals 0, then one relative is a direct descendant of the other;if equals 1, then they most probably have one common ancestor and represent half siblings; if equals 2, then, for examples, individuals may have common mother and father. + If it equals 0, then one relative is a direct descendant of the other; if equals 1, then they most probably have one common ancestor and represent half siblings; if equals 2, then, for examples, individuals may have common mother and father. * `final_degree` is the final relationship degree predicted by GRAPE. If KING is used (`--flow ibis-king` or `--flow germline-king`), it equals `king_degree` for close relatives up to the 3rd degree, and `ersa_degree` for distant relatives. * `total_seg_len` is the total length of all IBD1 segments. @@ -213,9 +233,13 @@ g1-b1-i1 g3-b1-i1 2 2 0.2369 0.1163 The pipeline can be executed using lightweight scheduler [Funnel](https://ohsu-comp-bio.github.io/funnel), which implements [Task Execution Schema](https://github.com/ga4gh/task-execution-schemas) developed by [GA4GH](https://github.com/ga4gh/wiki/wiki). During execution, incoming data for analysis can be obtained in several ways: locally, FTP, HTTPS, S3, Google, etc. + The resulting files can be uploaded in the same ways. + It is possible to add other features such as writing to the database, and sending to the REST service. + The scheduler itself can work in various environments from a regular VM to a Kubernetes cluster with resource quotas support. + See the [doc](https://ohsu-comp-bio.github.io/funnel/docs) for more information. How to use Funnel: @@ -231,6 +255,7 @@ How to use Funnel: ## Launch with Dockstore GRAPE supports execution with the Dockstore. + Dockstore page for the GRAPE pipeline can be found [here](https://dockstore.org/organizations/GenX/collections/GRAPE). @@ -271,14 +296,19 @@ dockstore tool launch --local-entry workflows/find/cwl/find.cwl --json workflows ``` Each pipeline step requires `config.json`. + Each config has predefined directories and paths, but you can override these paths by changing them in these files. + Also notice that Dockstore saves its runtime in `datastore` directory. + This directory will grow up with each run. + We recommend to clean it up after each step, especially after reference downloading. ## Evaluation on Simulated Data We added a simulation workflow into GRAPE to perform a precision / recall analysis of the pipeline. + It's accessible by `simulate` command of the pipeline launcher and incorporates the following steps: 1. Pedigree simulation with unrelated founders; we use the [Ped-sim](https://github.com/williamslab/ped-sim) simulation package. @@ -286,9 +316,13 @@ It's accessible by `simulate` command of the pipeline launcher and incorporates 3. Comparison between true and estimated degrees. The source dataset for the simulation is taken from CEU population data of 1000 Genomes Project. + As CEU data consists of trios, we picked no more than one member of each trio as a founder. + We also ran GRAPE on selected individuals to remove all cryptic relationships up to the 6th degree. + Then, we randomly assigned sex to each individual and used sex-specific genetic maps to take into account the differences in recombination rates between men and women. + Visualization of structure of simulated pedigree is given below:

@@ -314,11 +348,17 @@ For each degree i of relationships we computed precision and recall metrics: ![\mathrm{Precision}(i) = \frac{\mathrm{TP}(i)}{\mathrm{TP}(i) + \mathrm{FP}(i)}; \quad \mathrm{Recall}(i) = \frac{\mathrm{TP}(i)}{\mathrm{TP}(i) + \mathrm{FN}(i)}](https://latex.codecogs.com/svg.latex?\mathrm{Precision}(i)=\frac{\mathrm{TP}(i)}{\mathrm{TP}(i)+\mathrm{FP}(i)};\quad\mathrm{Recall}(i)=\frac{\mathrm{TP}(i)}{\mathrm{TP}(i)+\mathrm{FN}(i)}.) Here TP(i), FP(i), FN(i) are the numbers of true positive, false positive, and false negative relationship matches predicted for the degree i. + In our analysis we used non-exact (fuzzy) interval metrics. + For the 1st degree, we require an exact match. + For the 2nd, 3rd, and 4th degrees, we allow a degree interval of ±1. + For example, for the 2nd true degree we consider a predicted 3rd degree as a true positive match. + For the 5th+ degrees, we use the ERSA confidence intervals which are typically 3-4 degrees wide. + For 10th+ degrees, these intervals are 6-7 degrees wide.

@@ -328,8 +368,11 @@ For 10th+ degrees, these intervals are 6-7 degrees wide. ## Known limitations It is known that for some small isolated populations IBD sharing is very high. + Therefore, our pipeline overestimates the relationship degree for them. + It is not recommended to mix standard populations like CEU and the small populations like isolated native ones. + This problem is discussed in https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0034267. ## Credits From 3b2693c796f49bdd1fb7c80a30e46b743451ede1 Mon Sep 17 00:00:00 2001 From: TechWriter Date: Mon, 11 Apr 2022 20:46:04 +0300 Subject: [PATCH 053/129] move images to the folder --- img/pedigree.png | Bin 0 -> 77702 bytes img/precision & recall.png | Bin 0 -> 508609 bytes img/scheme.png | Bin 0 -> 434246 bytes 3 files changed, 0 insertions(+), 0 deletions(-) create mode 100644 img/pedigree.png create mode 100644 img/precision & recall.png create mode 100644 img/scheme.png diff --git a/img/pedigree.png b/img/pedigree.png new file mode 100644 index 0000000000000000000000000000000000000000..401a427c50cb37b086e23005a0efc8919a59ade5 GIT binary patch literal 77702 zcmb5WcT`i|);$~>*Z>s;kt#)$D!qdW2mt{BX+Z+gTR=L5Dkum@Nodj)g7n_Ifb>S{$7ne zN&_(wm?o>7@1-vgndZ*~w^OK!v4yoN^vA~PS|xG4v@_u4+KU;!clVZ*w6avp+JE^^@8O?n0C9 z$Rgv;2VgTZGvsKgHD|i({swY;dz;b7$Y@~Kf)F(InQ^I{_Ix0(yzj{(AkgGf*eEY} z2;jyvWm|SX* zSK9yiiI>57tC1v}v=SawC~{r5{1O8EabJ#ZEfj6-u@gIWR=H8p?zwqw-~#9>yNdn! 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57b1fd38e8ff28caa7db54b0fd0dd36b7e3a94cc Mon Sep 17 00:00:00 2001 From: TechWriter Date: Mon, 11 Apr 2022 20:46:58 +0300 Subject: [PATCH 054/129] edit paths to images and alt text --- readme.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/readme.md b/readme.md index 6713af6c..40d98a62 100644 --- a/readme.md +++ b/readme.md @@ -9,7 +9,7 @@ It requires a single multisamples VCF file as input and has a separate workflow GRAPE incorporates comprehensive data preprocessing, quality control (QC), and several workflows for relatedness inference.

- drawing + scheme

## Installation @@ -326,7 +326,7 @@ Then, we randomly assigned sex to each individual and used sex-specific genetic Visualization of structure of simulated pedigree is given below:

- drawing + pedigree

### How to run simulation @@ -362,7 +362,7 @@ For the 5th+ degrees, we use the ERSA confidence intervals which are typically 3 For 10th+ degrees, these intervals are 6-7 degrees wide.

- drawing + precision & recall

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f3d32beda32bec6f20c84952b0cbc76f1069077d Mon Sep 17 00:00:00 2001 From: TechWriter Date: Mon, 11 Apr 2022 21:46:11 +0300 Subject: [PATCH 056/129] edit grammar --- readme.md | 57 ++++++++++++++++++++++++++++++++----------------------- 1 file changed, 33 insertions(+), 24 deletions(-) diff --git a/readme.md b/readme.md index 40d98a62..59ff613c 100644 --- a/readme.md +++ b/readme.md @@ -2,7 +2,7 @@ ## Description -GRAPE is an open-source end-to-end Genomic Relatedness detection Pipeline. +GRAPE is an open-source end-to-end Genomic RelAtedness detection PipelinE. It requires a single multisamples VCF file as input and has a separate workflow for downloading and checking the integrity of reference datasets. @@ -31,7 +31,7 @@ By default, all the commands just check the accessibility of the data and build To actually perform computation one should add `--real-run` flag to all the commands. -## Downloading of the Reference Datasets +## Downloading the Reference Datasets This step only needs to be done once. @@ -39,7 +39,7 @@ To download reference dataset one should use `reference` command of the pipeline The command below downloads needed references to the directory specified by the flag `--ref-directory`. -After that `--ref-directory` argument should now be used in all subsequent commands. +After that `--ref-directory` argument should be used in all subsequent commands. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ @@ -48,7 +48,7 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ If phasing and imputation are required (mainly for the GERMLINE workflow) one should specify additional `--phase` and `--impute` flags to previous command to download additional reference datasets. -Total amount of required disk space is about **50GB**. +Total amount of required disk space must be at least **50GB**. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ @@ -56,9 +56,9 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ --ref-directory /media/ref --phase --impute --real-run ``` -There is another options to download all required reference data as a single file. +There are another options to download all required reference data as a single file. -This file is prepared by us and preloaded on our side in the cloud. +This file is prepared by GenX and preloaded on our side in the cloud. It can be done by specifying additional flag `--use-bundle` to the `reference` command. @@ -112,9 +112,12 @@ Along with some necessary technical procedures, preprocessing includes the follo ### Usages 1. Preprocessing for the IBIS + KING relatedness inference workflow. -Input file is located at `/media/input.vcf.gz`. -GRAPE working directory is `/media/data`. -Assembly of the input VCF file is `hg37`. + + Input file is located at `/media/input.vcf.gz`. + + GRAPE working directory is `/media/data`. + + Assembly of the input VCF file is `hg37`. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ @@ -123,9 +126,12 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ``` 2. Preprocessing for the GERMLINE + KING workflow. -Assembly of the input VCF file is `hg38`. -GERMLINE can work with phased data only, so we add phasing procedure to the preprocessing. -Genotype imputation is also added. + + Assembly of the input VCF file is `hg38`. + + GERMLINE can work with phased data only, so we add phasing procedure to the preprocessing. + + Genotype imputation is also added. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ @@ -191,6 +197,7 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ## Description of the Output Relatives File Output relatives file is in TSV file format. + It contains one line for each detected pair of relatives. ```text @@ -213,21 +220,21 @@ g1-b1-i1 g3-b1-i1 2 2 0.2369 0.1163 * `king_relation` - further differentiation for the first 2 degrees of KING; `king_degree` equals `1` means PO - parent-offspring, also KING detects FS in some of second degrees. * `shared_genome_proportion` is the approximate fraction of genome shared by two individuals. It should be approximately 0.5 for PO and FS, 0.25 for grandmother-granddaughter and half-siblings. - For the first 3 degrees it is calculated as total len of IBD2 segments + half of total length of IBD1 segments. + For the first 3 degrees it is calculated as total length of IBD2 segments + half of total length of IBD1 segments. For 4th+ degrees it is simply half of total length of IBD1 segments. * `kinship` is the KING kinship coefficient. * `ersa_degree` is the degree estimated from IBD segments by ERSA, it is used for the `final_degree` when `king_degree` does not exist. - * `ersa_lower_bound` / `ersa_upper_bound` is the lower / upper bound of the degree estimated by the ERSA using confidence interval corresponding to the significance level $\alpha$ (`--alpha`). - Accordingly to the ERSA likelihood model, true degree does not belong to this interval with probability equals to $\alpha$. + * `ersa_lower_bound` / `ersa_upper_bound` is the lower / upper bound of the degree estimated by the ERSA using confidence interval corresponding to the significance level α (`--alpha`). + Accordingly to the ERSA likelihood model, true degree does not belong to this interval with probability equals to α. * `shared_ancestors` is the most likeliest number of shared ancestors. - If it equals 0, then one relative is a direct descendant of the other; if equals 1, then they most probably have one common ancestor and represent half siblings; if equals 2, then, for examples, individuals may have common mother and father. + If it equals `0`, then one relative is a direct descendant of the other; if equals `1`, then they most probably have one common ancestor and represent half siblings; if equals `2`, then, for examples, individuals may have common mother and father. * `final_degree` is the final relationship degree predicted by GRAPE. If KING is used (`--flow ibis-king` or `--flow germline-king`), it equals `king_degree` for close relatives up to the 3rd degree, and `ersa_degree` for distant relatives. * `total_seg_len` is the total length of all IBD1 segments. It's calculated using IBIS or GERMLINE IBD data. If KING is involved, then for the first 3 degrees it's calculated using KING IBD data. * `seg_count` is the total number of all IBD segments found by IBIS / GERMLINE tools. - If KING is involved, the total number of found IBD segmets is taken from KING for the first 3 degrees. + If KING is involved, the total number of found IBD segments is taken from KING for the first 3 degrees. ## Execution by Scheduler The pipeline can be executed using lightweight scheduler [Funnel](https://ohsu-comp-bio.github.io/funnel), which implements [Task Execution Schema](https://github.com/ga4gh/task-execution-schemas) developed by [GA4GH](https://github.com/ga4gh/wiki/wiki). @@ -240,7 +247,7 @@ It is possible to add other features such as writing to the database, and sendin The scheduler itself can work in various environments from a regular VM to a Kubernetes cluster with resource quotas support. -See the [doc](https://ohsu-comp-bio.github.io/funnel/docs) for more information. +For more information see the [doc](https://ohsu-comp-bio.github.io/funnel/docs) . How to use Funnel: @@ -263,7 +270,9 @@ Dockstore page for the GRAPE pipeline can be found [here](https://dockstore.org/ 2. Clone the GRAPE repository. -3. Download reference datasets. There are four available options. +3. Download reference datasets. + + There are four available options: ```bash # Download minimal reference datasets from public available sources (without phasing and imputation) @@ -285,12 +294,12 @@ dockstore tool launch --local-entry workflows/bundle/cwl/bundle_min.cwl --json w dockstore tool launch --local-entry workflows/bundle/cwl/bundle.cwl --json workflows/reference/bundle/config.json --script ``` -5. Run the preprocessing. +4. Run the preprocessing. ```bash dockstore tool launch --local-entry workflows/preprocess2/cwl/preprocess.cwl --json workflows/preprocess2/cwl/config.json --script ``` -6. Run the relatedness inference workflow. +5. Run the relatedness inference workflow. ```bash dockstore tool launch --local-entry workflows/find/cwl/find.cwl --json workflows/find/cwl/config.json --script ``` @@ -323,7 +332,7 @@ We also ran GRAPE on selected individuals to remove all cryptic relationships up Then, we randomly assigned sex to each individual and used sex-specific genetic maps to take into account the differences in recombination rates between men and women. -Visualization of structure of simulated pedigree is given below: +A visualization of structure of simulated pedigree is given below:

pedigree @@ -343,11 +352,11 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ### Precision / Recall Analysis -For each degree i of relationships we computed precision and recall metrics: +For each `i` degree of relationships we computed precision and recall metrics: ![\mathrm{Precision}(i) = \frac{\mathrm{TP}(i)}{\mathrm{TP}(i) + \mathrm{FP}(i)}; \quad \mathrm{Recall}(i) = \frac{\mathrm{TP}(i)}{\mathrm{TP}(i) + \mathrm{FN}(i)}](https://latex.codecogs.com/svg.latex?\mathrm{Precision}(i)=\frac{\mathrm{TP}(i)}{\mathrm{TP}(i)+\mathrm{FP}(i)};\quad\mathrm{Recall}(i)=\frac{\mathrm{TP}(i)}{\mathrm{TP}(i)+\mathrm{FN}(i)}.) -Here TP(i), FP(i), FN(i) are the numbers of true positive, false positive, and false negative relationship matches predicted for the degree i. +Here TP(i), FP(i), FN(i) are the numbers of true positive, false positive, and false negative relationship matches predicted for the degree `i`. In our analysis we used non-exact (fuzzy) interval metrics. From c5fd6c4e3f7bbe707ad3a593f7c09f271a492bf7 Mon Sep 17 00:00:00 2001 From: Mikhail Lebedev Date: Tue, 12 Apr 2022 15:06:51 +0300 Subject: [PATCH 057/129] Add weighting to README.md [GRAPE-85] --- readme.md | 41 ++++++++++++++++++++++++++++++++++++++--- 1 file changed, 38 insertions(+), 3 deletions(-) diff --git a/readme.md b/readme.md index 0fa02b6f..bd9438aa 100644 --- a/readme.md +++ b/readme.md @@ -207,7 +207,42 @@ g1-b1-i1 g3-b1-i1 2 2 0.2369 0.1163 It's calculated using IBIS or GERMLINE IBD data. If KING is involved, then for the first 3 degrees it's calculated using KING IBD data. * `seg_count` is the total number of all IBD segments found by IBIS / GERMLINE tools. - If KING is involved, the total number of found IBD segmets is taken from KING for the first 3 degrees. + If KING is involved, the total number of found IBD segments is taken from KING for the first 3 degrees. + +## IBD Segments Weighting +Distribution of IBD segments among non-related (background) individuals within a population may be quite heterogeneous. +There may exist genome regions with extremely high rates of overall matching, which are not inherited from the recent common ancestors. +Instead, these regions more likely reflect other demographic factors of the population. +The implication is that IBD segments detected in such regions are expected to be less useful for estimating recent relationships. +Moreover, such regions potentially prone to false-positive IBD segments. + +GRAPE provides two options to address this issue. +The first one is based on genome regions exclusion mask, wherein some genome regions are completely excluded from the consideration. +This approach is implemented in ERSA and is used by GRAPE by default. +The second one is based on the IBD segments weighing. +The key idea is to down-weight IBD segment, i.e. reduce the IBD segment length, if the segment cross regions with high rate of matching. +Down-weighted segments are then passed to thd ERSA algorithm. +GRAPE provides an ability to compute the weight mask from the VCF file with presumably unrelated individuals. +This mask is used during the relatedness detection by specifying the `--weight-mask` flag of the launcher. +See more information in out [GRAPE preprint](https://www.biorxiv.org/content/10.1101/2022.03.11.483988v1). + +### Computation of the IBD segments weighing mask +```bash +docker run --rm -it -v /media:/media \ + genx_relatives:latest launcher.py compute-weight-mask \ + --directory /media/background --assembly hg37 \ + --real-run --ibis-seg-len 5 --ibis-min-snp 400 +``` +The resulting files consist of a weight mask file in JSON format and a visualization of the mask stored in `/media/background/weight-mask/` folder. + +### Usage of the IBD segments weighing mask +```bash +docker run --rm -it -v /media:/media \ + genx_relatives:latest launcher.py find --flow ibis --ref-directory /media/ref \ + --weight-mask /media/background/weight-mask/mask.json \ + --directory /media/data --assembly hg37 \ + --real-run --ibis-seg-len 5 --ibis-min-snp 400 +``` ## Execution by Scheduler The pipeline can be executed using lightweight scheduler [Funnel](https://ohsu-comp-bio.github.io/funnel), which implements [Task Execution Schema](https://github.com/ga4gh/task-execution-schemas) developed by [GA4GH](https://github.com/ga4gh/wiki/wiki). @@ -295,7 +330,7 @@ Visualization of structure of simulated pedigree is given below: drawing

-### How to run simulation +### How to Run Simulation Use the `simulate` command of the GRAPE launcher. @@ -325,7 +360,7 @@ For 10th+ degrees, these intervals are 6-7 degrees wide. drawing

-## Known limitations +## Known Limitations It is known that for some small isolated populations IBD sharing is very high. Therefore, our pipeline overestimates the relationship degree for them. From 61fb71117e046000636ddb618395186b8e4aa607 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Wed, 13 Apr 2022 12:04:48 +0300 Subject: [PATCH 058/129] added batches in phase and imputation --- envs/snakemake.yaml | 4 +- launcher.py | 11 +- rules/filter.smk | 6 +- rules/imputation.smk | 78 +++++---- rules/phasing.smk | 26 +-- rules/preprocessing.smk | 372 +++++++++++++++++++++++----------------- 6 files changed, 293 insertions(+), 204 deletions(-) diff --git a/envs/snakemake.yaml b/envs/snakemake.yaml index 27509f25..a82d6209 100644 --- a/envs/snakemake.yaml +++ b/envs/snakemake.yaml @@ -6,7 +6,7 @@ channels: - defaults dependencies: - python>=3.5 - - snakemake==6.10.0-0 + - snakemake==5.23.0 - matplotlib==3.3.1 - pandas==1.1.1 - numpy==1.19.1 @@ -14,4 +14,4 @@ dependencies: - biom-format==2.1.8 - scikit-bio==0.5.6 - docutils==0.16 - - mmh3==3.0.0 \ No newline at end of file + - mmh3==3.0.0 diff --git a/launcher.py b/launcher.py index 090a7eda..2c6d2c1c 100644 --- a/launcher.py +++ b/launcher.py @@ -46,6 +46,12 @@ def get_parser_args(): type=int, help="Number of CPU cores to use in this pipeline run (default %(default)s)") + parser.add_argument( + "--num-batches", + default=1, + type=int, + help="Number of batches to split input vcf.gz file into (default is 1)") + parser.add_argument( "--memory", default=max(1, total_memory_gb() - 1), @@ -256,6 +262,9 @@ def get_parser_args(): if args.command != 'reference' and args.use_bundle: raise ValueError('--bundle option only available for reference downloading') + if args.num_batches > args.cores: + raise ValueError('Number of batches is bigger than number cores, please change --num_batches to be lower, it slows down the pipeline') + return args @@ -363,7 +372,7 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['sim_samples_file'] = args.sim_samples_file config_dict['assembly'] = args.assembly config_dict['mem_gb'] = args.memory - config_dict['num_batches'] = args.cores + config_dict['num_batches'] = args.num_batches if args.ref_directory != '': config_dict['ref_dir'] = args.ref_directory if args.chip: diff --git a/rules/filter.smk b/rules/filter.smk index 38a8a82e..b49c748e 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -59,10 +59,10 @@ rule pre_imputation_check: params: SITE_1000GENOME output: - temp('plink/{batch}_merged_filter.bim.chr'), - temp('plink/{batch}_merged_filter.bim.pos'), + 'plink/{batch}_merged_filter.bim.chr', + 'plink/{batch}_merged_filter.bim.pos', 'plink/{batch}_merged_filter.bim.force_allele', - temp('plink/{batch}_merged_filter.bim.flip') + 'plink/{batch}_merged_filter.bim.flip' log: 'logs/plink/{batch}_pre_imputation_check.log' benchmark: diff --git a/rules/imputation.smk b/rules/imputation.smk index 5ef227ae..313288fc 100644 --- a/rules/imputation.smk +++ b/rules/imputation.smk @@ -7,57 +7,66 @@ rule impute: input: rules.phase.output, refHaps=REF_HAPS - output: temp("imputed/chr{chrom}.imputed.dose.vcf.gz") + output: temp("imputed/{batch}_chr{chrom}.imputed.dose.vcf.gz") log: - "logs/impute/minimac4-{chrom}.log" + "logs/impute/{batch}_minimac4-{chrom}.log" benchmark: - "benchmarks/impute/minimac4-{chrom}.txt" + "benchmarks/impute/{batch}_minimac4-{chrom}.txt" shell: """ minimac4 \ --refHaps {input.refHaps} \ - --haps phase/chr{wildcards.chrom}.phased.vcf.gz \ + --haps phase/{wildcards.batch}_chr{wildcards.chrom}.phased.vcf.gz \ --format GT,GP \ - --prefix imputed/chr{wildcards.chrom}.imputed \ + --prefix imputed/{wildcards.batch}_chr{wildcards.chrom}.imputed \ --minRatio 0.01 |& tee {log} """ rule imputation_filter: input: rules.impute.output - output: temp("imputed/chr{chrom}.imputed.dose.pass.vcf.gz") + output: temp("imputed/{batch}_chr{chrom}.imputed.dose.pass.vcf.gz") # TODO: because "The option is currently used only for the compression of the output stream" # threads: workflow.cores conda: "../envs/bcftools.yaml" log: - "logs/impute/imputation_filter-{chrom}.log" + "logs/impute/{batch}_imputation_filter-{chrom}.log" benchmark: - "benchmarks/impute/imputation_filter-{chrom}.txt" + "benchmarks/impute/{batch}_imputation_filter-{chrom}.txt" shell: """ FILTER="'strlen(REF)=1 & strlen(ALT)=1'" - bcftools view -i 'strlen(REF)=1 & strlen(ALT)=1' imputed/chr{wildcards.chrom}.imputed.dose.vcf.gz -v snps -m 2 -M 2 -O z -o imputed/chr{wildcards.chrom}.imputed.dose.pass.vcf.gz |& tee {log} + bcftools view -i 'strlen(REF)=1 & strlen(ALT)=1' imputed/{wildcards.batch}_chr{wildcards.chrom}.imputed.dose.vcf.gz -v snps -m 2 -M 2 -O z -o imputed/{wildcards.batch}_chr{wildcards.chrom}.imputed.dose.pass.vcf.gz |& tee {log} """ +imputed_dose_pass = ["chr{i}.imputed.dose.pass.vcf.gz".format(i=chr) for chr in CHROMOSOMES] +if NUM_BATCHES > 1: + imputed_dose_pass_batch = ["imputed/{batch}_" + line for line in imputed_dose_pass] + data_vcf_gz = ["preprocessed/{batch}_data.vcf.gz"] + card = "{batch}" +else: + imputed_dose_pass_batch = ["imputed/batch1_" + line for line in imputed_dose_pass] + data_vcf_gz = ["preprocessed/data.vcf.gz"] + card = "batch1" rule merge_imputation_filter: input: - expand("imputed/chr{i}.imputed.dose.pass.vcf.gz", i=CHROMOSOMES) - #expand("phase/chr{chrom}.phased.vcf.gz", chrom=CHROMOSOMES) + imputed_dose_pass_batch # TODO: wildcard violation # rules.imputation_filter.output output: - "preprocessed/data.vcf.gz" + data_vcf_gz params: - list="vcf/imputed.merge.list", - mode=config["mode"] + list="vcf/"+ card +"_imputed.merge.list", + mode=config["mode"], + merged_imputed = "background/"+ card +"_merged_imputed.vcf.gz" conda: "../envs/bcftools.yaml" log: - "logs/vcf/merge_imputation_filter.log" + "logs/vcf/"+ card +"_merge_imputation_filter.log" benchmark: - "benchmarks/vcf/merge_imputation_filter.txt" + "benchmarks/vcf/"+ card +"_merge_imputation_filter.txt" shell: """ # for now just skip empty files @@ -75,24 +84,29 @@ rule merge_imputation_filter: bcftools index -f {output} |& tee -a {log} # check if there is a background data and merge it - if [ -f "background/merged_imputed.vcf.gz" && {params.mode} = "client" ]; then + if [ -f "{params.merged_imputed}" && {params.mode} = "client" ]; then mv {output} {output}.client - bcftools merge --force-samples background/merged_imputed.vcf.gz {output}.client -O z -o {output} |& tee -a {log} + bcftools merge --force-samples {params.merged_imputed} {output}.client -O z -o {output} |& tee -a {log} bcftools index -f {output} |& tee -a {log} fi """ + rule convert_imputed_to_plink: - input: rules.merge_imputation_filter.output - output: expand("plink/{i}.{ext}", i="merged_imputed", ext=PLINK_FORMATS) + input: + rules.merge_imputation_filter.output + output: + "plink/{batch}_merged_imputed.bed", + "plink/{batch}_merged_imputed.bim", + "plink/{batch}_merged_imputed.fam" params: - out = "plink/merged_imputed" + out = "plink/{batch}_merged_imputed" conda: "../envs/plink.yaml" log: - "logs/plink/convert_imputed_to_plink.log" + "logs/plink/{batch}_convert_imputed_to_plink.log" benchmark: - "benchmarks/plink/convert_imputed_to_plink.txt" + "benchmarks/plink/{batch}_convert_imputed_to_plink.txt" shell: """ plink --vcf {input} --make-bed --out {params.out} |& tee {log} @@ -100,20 +114,24 @@ rule convert_imputed_to_plink: # no need it bc it was done earlier in merge_imputation_filter rule merge_convert_imputed_to_plink: - input: rules.merge_imputation_filter.output - output: expand("plink/{i}.{ext}", i="merged_imputed", ext=PLINK_FORMATS) + input: + rules.merge_imputation_filter.output + output: + "plink/{batch}_merged_imputed.bed", + "plink/{batch}_merged_imputed.bim", + "plink/{batch}_merged_imputed.fam" params: - background = "background/merged_imputed", - out = "plink/client/merged_imputed" + background = "background/{batch}_merged_imputed", + out = "plink/client/{batch}_merged_imputed" conda: "../envs/plink.yaml" log: - "logs/plink/convert_imputed_to_plink.log" + "logs/plink/{batch}_convert_imputed_to_plink.log" benchmark: - "benchmarks/plink/convert_imputed_to_plink.txt" + "benchmarks/plink/{batch}_convert_imputed_to_plink.txt" shell: """ # please mind a merge step in merge_imputation_filter for germline plink --vcf {input} --make-bed --out {params.out} | tee {log} - plink --bfile {params.background} --bmerge {params.out} --make-bed --out plink/merged_imputed |& tee {log} + plink --bfile {params.background} --bmerge {params.out} --make-bed --out plink/{batch}_merged_imputed |& tee {log} """ diff --git a/rules/phasing.smk b/rules/phasing.smk index 4305aba9..84b740b1 100644 --- a/rules/phasing.smk +++ b/rules/phasing.smk @@ -1,13 +1,13 @@ rule phase: input: - vcf="vcf/merged_mapped_sorted.vcf.gz", + vcf="vcf/{batch}_merged_mapped_sorted.vcf.gz", #idx="vcf/merged_mapped_sorted.vcf.gz.csi" vcfRef=REF_VCF - output: temp("phase/chr{chrom}.phased.vcf.gz") + output: temp("phase/{batch}_chr{chrom}.phased.vcf.gz") log: - "logs/phase/eagle-{chrom}.log" + "logs/phase/{batch}_eagle-{chrom}.log" benchmark: - "benchmarks/phase/eagle-{chrom}.txt" + "benchmarks/phase/{batch}_eagle-{chrom}.txt" shell: """ eagle --vcfRef {input.vcfRef} \ @@ -17,23 +17,25 @@ rule phase: --vcfOutFormat z \ --pbwtIters 2 \ --Kpbwt 20000 \ - --outPrefix phase/chr{wildcards.chrom}.phased |& tee {log} + --outPrefix phase/{wildcards.batch}_chr{wildcards.chrom}.phased |& tee {log} """ +phase = ["chr{i}.phased.vcf.gz".format(i=chr) for chr in CHROMOSOMES] +phase_batch = [ "phase/{batch}_" + line for line in phase] rule merge_phased: input: - expand("phase/chr{i}.phased.vcf.gz", i=CHROMOSOMES) + phase_batch output: - "phase/merged_phased.vcf.gz" + "phase/{batch}_merged_phased.vcf.gz" params: - list="vcf/phased.merge.list", + list="vcf/{batch}_phased.merge.list", mode=config["mode"] conda: "../envs/bcftools.yaml" log: - "logs/vcf/merged_phased.log" + "logs/vcf/{batch}_merged_phased.log" benchmark: - "benchmarks/vcf/merged_phased.txt" + "benchmarks/vcf/{batch}_merged_phased.txt" shell: """ # for now just skip empty files @@ -51,9 +53,9 @@ rule merge_phased: bcftools index -f {output} |& tee -a {log} # check if there is a background data and merge it - if [ -f "background/merged_imputed.vcf.gz" && {params.mode} = "client" ]; then + if [ -f "background/{wildcards.batch}_merged_imputed.vcf.gz" && {params.mode} = "client" ]; then mv {output} {output}.client - bcftools merge --force-samples background/merged_imputed.vcf.gz {output}.client -O z -o {output} |& tee -a {log} + bcftools merge --force-samples background/{wildcards.batch}_merged_imputed.vcf.gz {output}.client -O z -o {output} |& tee -a {log} bcftools index -f {output} |& tee -a {log} fi """ diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index d5db285c..1c57e13f 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -1,64 +1,59 @@ NUM_BATCHES = config['num_batches'] -BATCHES = list(range(1, int(NUM_BATCHES) + 1)) - -rule get_lists: - input: - vcf='input.vcf.gz' - output: - temp(expand('vcf/batch{i}.txt', i=BATCHES)) - params: - num_batches=NUM_BATCHES - conda: - '../envs/bcftools.yaml' - shell: - ''' - bcftools query --list-samples input.vcf.gz >> vcf/samples.txt - total_lines=$(wc -l < vcf/samples.txt) - num_files={params.num_batches} - ((lines_per_file = (total_lines + num_files - 1) / num_files)) - split -l $lines_per_file vcf/samples.txt vcf/batch --additional-suffix=.txt --numeric-suffixes=1 - for file in $(find vcf -name 'batch0[1-9].txt') - do - new=$(echo '$file' | sed 's/0//g') - mv '$file' '$new' - done - ''' - - -rule split_into_batches: - input: - vcf='input.vcf.gz', - samples='vcf/{batch}.txt' - output: - vcf=temp('vcf/{batch}.vcf.gz') - conda: - '../envs/bcftools.yaml' - shell: - ''' - bcftools view -S {input.samples} {input.vcf} -O z -o {output.vcf} --force-samples - ''' +BATCHES = list(range(1,int(NUM_BATCHES) + 1)) +if NUM_BATCHES > 1: + rule get_lists: + input: + vcf='input.vcf.gz' + output: + temp(expand('vcf/batch{i}.txt',i=BATCHES)) + params: + num_batches=NUM_BATCHES + conda: + '../envs/bcftools.yaml' + shell: + ''' + bcftools query --list-samples input.vcf.gz >> vcf/samples.txt + total_lines=$(wc -l < vcf/samples.txt) + num_files={params.num_batches} + ((lines_per_file = (total_lines + num_files - 1) / num_files)) + split -l $lines_per_file vcf/samples.txt vcf/batch --additional-suffix=.txt --numeric-suffixes=1 + for file in $(find vcf -name 'batch0[1-9].txt') + do + new=$(echo "$file" | sed "s/0//g") + mv "$file" "$new" + done + ''' -rule recode_vcf: - input: vcf='vcf/{batch}.vcf.gz' - output: vcf=temp('vcf/{batch}_merged_recoded.vcf.gz') - conda: '../envs/bcftools.yaml' - shell: - ''' - rm -f chr_name_conv.txt - for i in {{1..22}} X Y XY MT - do - echo 'chr$i $i' >> chr_name_conv.txt - done - bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t '^X,Y,XY,MT' -O z -o {output.vcf} - ''' + rule split_into_batches: + input: + vcf='input.vcf.gz', + samples='vcf/{batch}.txt' + output: + vcf='vcf/{batch}.vcf.gz' + conda: + '../envs/bcftools.yaml' + shell: + ''' + bcftools view -S {input.samples} {input.vcf} -O z -o {output.vcf} --force-samples + ''' +else: + rule copy_batch: + input: + vcf = 'input.vcf.gz' + output: + vcf=temp('vcf/batch1.vcf.gz') + shell: + ''' + cp {input.vcf} vcf/batch1.vcf.gz + ''' if need_remove_imputation: rule remove_imputation: input: - vcf='input.vcf.gz' + vcf='vcf/{batch}.vcf.gz' output: vcf=temp('vcf/{batch}_imputation_removed.vcf.gz') log: 'logs/vcf/remove_imputation{batch}.log' @@ -66,7 +61,7 @@ if need_remove_imputation: else: rule copy_vcf: input: - vcf='input.vcf.gz' + vcf='vcf/{batch}.vcf.gz' output: vcf=temp('vcf/{batch}_imputation_removed.vcf.gz') shell: @@ -74,6 +69,26 @@ else: cp {input.vcf} {output.vcf} ''' + +rule recode_vcf: + input: + vcf='vcf/{batch}_imputation_removed.vcf.gz' + output: + vcf=temp('vcf/{batch}_merged_recoded.vcf.gz') + conda: + '../envs/bcftools.yaml' + shell: + ''' + rm -f chr_name_conv.txt + for i in {{1..22}} X Y XY MT + do + echo "chr$i $i" >> chr_name_conv.txt + done + + bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t "^X,Y,XY,MT" -O z -o {output.vcf} + ''' + + if assembly == 'hg38': rule liftover: input: @@ -113,7 +128,7 @@ rule recode_snp_ids: '../envs/bcftools.yaml' shell: ''' - bcftools annotate --set-id '%CHROM:%POS:%REF:%FIRST_ALT' {input.vcf} -O z -o {output.vcf} + bcftools annotate --set-id "%CHROM:%POS:%REF:%FIRST_ALT" {input.vcf} -O z -o {output.vcf} ''' @@ -135,126 +150,171 @@ else: if need_imputation: include: '../rules/imputation.smk' else: + if NUM_BATCHES > 1: + vcf_output = 'preprocessed/{batch}_data.vcf.gz' + vcf_input = 'phase/{batch}_merged_phased.vcf.gz' + else: + vcf_output = 'preprocessed/data.vcf.gz' + vcf_input = 'phase/batch1_merged_phased.vcf.gz' + rule copy_imputation: input: - vcf='phase/{batch}_merged_phased.vcf.gz' + vcf=vcf_input output: - vcf=temp('preprocessed/{batch}_data.vcf.gz') + vcf=vcf_output shell: ''' cp {input.vcf} {output.vcf} ''' -rule convert_mapped_to_plink: - input: - vcf='preprocessed/{batch}_data.vcf.gz' - output: - bed=temp('preprocessed/{batch}_data.bed'), - fam=temp('preprocessed/{batch}_data.fam'), - bim=temp('preprocessed/{batch}_data.bim') - params: - out='preprocessed/{batch}_data' - conda: - '../envs/plink.yaml' - log: - 'logs/plink/convert_mapped_to_plink{batch}.log' - benchmark: - 'benchmarks/plink/convert_mapped_to_plink{batch}.txt' - shell: - ''' - plink --vcf {input} --make-bed --out {params.out} |& tee {log} - ''' +if NUM_BATCHES > 1: + rule convert_mapped_to_plink: + input: + vcf='preprocessed/{batch}_data.vcf.gz' + output: + bed='preprocessed/{batch}_data.bed', + fam='preprocessed/{batch}_data.fam', + bim='preprocessed/{batch}_data.bim' + params: + out='preprocessed/{batch}_data' + conda: + '../envs/plink.yaml' + log: + 'logs/plink/convert_mapped_to_plink{batch}.log' + benchmark: + 'benchmarks/plink/convert_mapped_to_plink{batch}.txt' + shell: + ''' + plink --vcf {input} --make-bed --out {params.out} |& tee {log} + ''' -rule ibis_mapping: - input: - bim=rules.convert_mapped_to_plink.output['bim'] - params: - input='preprocessed/segement{batch}_data', - genetic_map_GRCh37=expand(GENETIC_MAP_GRCH37,chrom=CHROMOSOMES) - conda: - '../envs/ibis.yaml' - output: - 'preprocessed/{batch}_data_mapped.bim' - log: - 'logs/ibis/run_ibis_mapping{batch}.log' - benchmark: - 'benchmarks/ibis/run_ibis_mapping{batch}.txt' - shell: - ''' - (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} - ''' + rule ibis_mapping: + input: + bim=rules.convert_mapped_to_plink.output['bim'] + params: + genetic_map_GRCh37=expand(GENETIC_MAP_GRCH37,chrom=CHROMOSOMES) + conda: + '../envs/ibis.yaml' + output: + 'preprocessed/{batch}_data_mapped.bim' + log: + 'logs/ibis/run_ibis_mapping{batch}.log' + benchmark: + 'benchmarks/ibis/run_ibis_mapping{batch}.txt' + shell: + ''' + (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} + ''' -rule index_vcf: - input: - batches_vcf='preprocessed/{batch}_data.vcf.gz' - output: - batches_vcf_index=temp('preprocessed/{batch}_data.vcf.gz.csi') - conda: - '../envs/bcftools.yaml' - shell: - ''' - bcftools index -f {input.batches_vcf} - ''' + rule index_vcf: + input: + batches_vcf='preprocessed/{batch}_data.vcf.gz' + output: + batches_vcf_index=temp('preprocessed/{batch}_data.vcf.gz.csi') + conda: + '../envs/bcftools.yaml' + shell: + ''' + bcftools index -f {input.batches_vcf} + ''' -rule merge_vcf: - input: - batches_vcf_index=expand('preprocessed/batch{s}_data.vcf.gz.csi',s=BATCHES), - batches_vcf=expand('preprocessed/batch{s}_data.vcf.gz',s=BATCHES) - output: - vcf='preprocessed/data.vcf.gz' - params: - num_batches=NUM_BATCHES - conda: - '../envs/bcftools.yaml' - shell: - ''' - PARALLEL_CORES={params.num_batches} - source ../scripts/bcfmergeparall.sh - parallel_bcftools_merge -m all {input.batches_vcf} | bcftools view -O z > {output.vcf} - ''' + rule merge_vcf: + input: + batches_vcf_index=expand('preprocessed/batch{s}_data.vcf.gz.csi',s=BATCHES), + batches_vcf=expand('preprocessed/batch{s}_data.vcf.gz',s=BATCHES) + output: + vcf='preprocessed/data.vcf.gz' + params: + num_batches=NUM_BATCHES, + batches_vcf=expand('batch{s}_data.vcf.gz',s=BATCHES), + vcf='data.vcf.gz' + conda: + '../envs/bcftools.yaml' + shell: + """ + bcftools merge --threads {params.num_batches} --merge id {input.batches_vcf} -O z -o {output.vcf} + """ -rule merge_bed: - input: - batches_bim_mapped=expand('preprocessed/batch{s}_data_mapped.bim',s=BATCHES), - batches_bed=expand('preprocessed/batch{s}_data.bed',s=BATCHES), - batches_fam=expand('preprocessed/batch{s}_data.fam',s=BATCHES) - output: - bed='preprocessed/data.bed', - fam='preprocessed/data.fam', - bim_mapped='preprocessed/data_mapped.bim' - params: - seg=expand('preprocessed/batch{s}_data',s=BATCHES) - conda: - '../envs/plink.yaml' - shell: - ''' - for file in $(find preprocessed -name '*_mapped.bim') - do - new=$(echo '$file' | sed 's/_mapped//g') - mv '$file' '$new' - done + rule merge_bed: + input: + batches_bim_mapped=expand('preprocessed/batch{s}_data_mapped.bim',s=BATCHES), + batches_bed=expand('preprocessed/batch{s}_data.bed',s=BATCHES), + batches_fam=expand('preprocessed/batch{s}_data.fam',s=BATCHES) + output: + bed='preprocessed/data.bed', + fam='preprocessed/data.fam', + bim_mapped='preprocessed/data_mapped.bim' + params: + seg=expand('preprocessed/batch{s}_data',s=BATCHES) + conda: + '../envs/plink.yaml' + shell: + """ + for file in $(find preprocessed -name '*_mapped.bim') + do + new=$(echo "$file" | sed "s/_mapped//g") + mv "$file" "$new" + done - for file in {params.seg} - do - echo '$file.bed $file.bim $file.fam' >> files_list.txt - done + for file in {params.seg} + do + echo "$file.bed $file.bim $file.fam" >> files_list.txt + done - plink --merge-list files_list.txt --make-bed --out preprocessed/data - mv preprocessed/data.bim preprocessed/data_mapped.bim - ''' + plink --merge-list files_list.txt --make-bed --out preprocessed/data + mv preprocessed/data.bim preprocessed/data_mapped.bim + """ + rule remove_mapping: + input: + bim_mapped = 'preprocessed/data_mapped.bim' + output: + bim='preprocessed/data.bim' + conda: + '../envs/remove_map.yaml' + script: + '../scripts/remove_mapping.py' +else: + rule single_batch_convert_mapped_to_plink: + input: + vcf='preprocessed/data.vcf.gz' + output: + bed='preprocessed/data.bed', + fam='preprocessed/data.fam', + bim='preprocessed/data.bim' + params: + out='preprocessed/data' + conda: + '../envs/plink.yaml' + log: + 'logs/plink/convert_mapped_to_plink_batch1.log' + benchmark: + 'benchmarks/plink/convert_mapped_to_plink_batch1.txt' + shell: + ''' + plink --vcf {input} --make-bed --out {params.out} |& tee {log} + ''' -rule remove_mapping: - input: - bim_mapped='preprocessed/data_mapped.bim' - output: - bim='preprocessed/data.bim' - conda: - '../envs/remove_map.yaml' - script: - '../scripts/remove_mapping.py' + + rule single_batch_ibis_mapping: + input: + bim=rules.single_batch_convert_mapped_to_plink.output['bim'] + params: + genetic_map_GRCh37=expand(GENETIC_MAP_GRCH37,chrom=CHROMOSOMES) + conda: + '../envs/ibis.yaml' + output: + 'preprocessed/data_mapped.bim' + log: + 'logs/ibis/run_ibis_mapping_batch1.log' + benchmark: + 'benchmarks/ibis/run_ibis_mapping_batch1.txt' + shell: + ''' + (add-map-plink.pl -cm {input.bim} {params.genetic_map_GRCh37}> {output}) |& tee -a {log} + ''' From 8947c6056bc29c41773c4e0d295b44d85e372de1 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Wed, 13 Apr 2022 12:37:57 +0300 Subject: [PATCH 059/129] changed " -> ' --- rules/imputation.smk | 90 ++++++++++++++++++++--------------------- rules/phasing.smk | 34 ++++++++-------- rules/preprocessing.smk | 8 ++-- 3 files changed, 66 insertions(+), 66 deletions(-) diff --git a/rules/imputation.smk b/rules/imputation.smk index 313288fc..233d23c2 100644 --- a/rules/imputation.smk +++ b/rules/imputation.smk @@ -7,49 +7,49 @@ rule impute: input: rules.phase.output, refHaps=REF_HAPS - output: temp("imputed/{batch}_chr{chrom}.imputed.dose.vcf.gz") + output: temp('imputed/{batch}_chr{chrom}.imputed.dose.vcf.gz') log: - "logs/impute/{batch}_minimac4-{chrom}.log" + 'logs/impute/{batch}_minimac4-{chrom}.log' benchmark: - "benchmarks/impute/{batch}_minimac4-{chrom}.txt" + 'benchmarks/impute/{batch}_minimac4-{chrom}.txt' shell: - """ + ''' minimac4 \ --refHaps {input.refHaps} \ --haps phase/{wildcards.batch}_chr{wildcards.chrom}.phased.vcf.gz \ --format GT,GP \ --prefix imputed/{wildcards.batch}_chr{wildcards.chrom}.imputed \ --minRatio 0.01 |& tee {log} - """ + ''' rule imputation_filter: input: rules.impute.output - output: temp("imputed/{batch}_chr{chrom}.imputed.dose.pass.vcf.gz") + output: temp('imputed/{batch}_chr{chrom}.imputed.dose.pass.vcf.gz') # TODO: because "The option is currently used only for the compression of the output stream" # threads: workflow.cores conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' log: - "logs/impute/{batch}_imputation_filter-{chrom}.log" + 'logs/impute/{batch}_imputation_filter-{chrom}.log' benchmark: - "benchmarks/impute/{batch}_imputation_filter-{chrom}.txt" + 'benchmarks/impute/{batch}_imputation_filter-{chrom}.txt' shell: - """ + ''' FILTER="'strlen(REF)=1 & strlen(ALT)=1'" bcftools view -i 'strlen(REF)=1 & strlen(ALT)=1' imputed/{wildcards.batch}_chr{wildcards.chrom}.imputed.dose.vcf.gz -v snps -m 2 -M 2 -O z -o imputed/{wildcards.batch}_chr{wildcards.chrom}.imputed.dose.pass.vcf.gz |& tee {log} - """ + ''' -imputed_dose_pass = ["chr{i}.imputed.dose.pass.vcf.gz".format(i=chr) for chr in CHROMOSOMES] +imputed_dose_pass = ['chr{i}.imputed.dose.pass.vcf.gz'.format(i=chr) for chr in CHROMOSOMES] if NUM_BATCHES > 1: - imputed_dose_pass_batch = ["imputed/{batch}_" + line for line in imputed_dose_pass] - data_vcf_gz = ["preprocessed/{batch}_data.vcf.gz"] - card = "{batch}" + imputed_dose_pass_batch = ['imputed/{batch}_' + line for line in imputed_dose_pass] + data_vcf_gz = ['preprocessed/{batch}_data.vcf.gz'] + card = '{batch}' else: - imputed_dose_pass_batch = ["imputed/batch1_" + line for line in imputed_dose_pass] - data_vcf_gz = ["preprocessed/data.vcf.gz"] - card = "batch1" + imputed_dose_pass_batch = ['imputed/batch1_' + line for line in imputed_dose_pass] + data_vcf_gz = ['preprocessed/data.vcf.gz'] + card = 'batch1' rule merge_imputation_filter: input: imputed_dose_pass_batch @@ -58,17 +58,17 @@ rule merge_imputation_filter: output: data_vcf_gz params: - list="vcf/"+ card +"_imputed.merge.list", - mode=config["mode"], - merged_imputed = "background/"+ card +"_merged_imputed.vcf.gz" + list='vcf/' + card + '_imputed.merge.list', + mode=config['mode'], + merged_imputed = 'background/' + card + '_merged_imputed.vcf.gz' conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' log: - "logs/vcf/"+ card +"_merge_imputation_filter.log" + 'logs/vcf/' + card + '_merge_imputation_filter.log' benchmark: - "benchmarks/vcf/"+ card +"_merge_imputation_filter.txt" + 'benchmarks/vcf/' + card + '_merge_imputation_filter.txt' shell: - """ + ''' # for now just skip empty files true > {params.list} && \ for i in {input}; do @@ -89,49 +89,49 @@ rule merge_imputation_filter: bcftools merge --force-samples {params.merged_imputed} {output}.client -O z -o {output} |& tee -a {log} bcftools index -f {output} |& tee -a {log} fi - """ + ''' rule convert_imputed_to_plink: input: rules.merge_imputation_filter.output output: - "plink/{batch}_merged_imputed.bed", - "plink/{batch}_merged_imputed.bim", - "plink/{batch}_merged_imputed.fam" + 'plink/{batch}_merged_imputed.bed', + 'plink/{batch}_merged_imputed.bim', + 'plink/{batch}_merged_imputed.fam' params: - out = "plink/{batch}_merged_imputed" + out = 'plink/{batch}_merged_imputed' conda: - "../envs/plink.yaml" + '../envs/plink.yaml' log: - "logs/plink/{batch}_convert_imputed_to_plink.log" + 'logs/plink/{batch}_convert_imputed_to_plink.log' benchmark: - "benchmarks/plink/{batch}_convert_imputed_to_plink.txt" + 'benchmarks/plink/{batch}_convert_imputed_to_plink.txt' shell: - """ + ''' plink --vcf {input} --make-bed --out {params.out} |& tee {log} - """ + ''' # no need it bc it was done earlier in merge_imputation_filter rule merge_convert_imputed_to_plink: input: rules.merge_imputation_filter.output output: - "plink/{batch}_merged_imputed.bed", - "plink/{batch}_merged_imputed.bim", - "plink/{batch}_merged_imputed.fam" + 'plink/{batch}_merged_imputed.bed', + 'plink/{batch}_merged_imputed.bim', + 'plink/{batch}_merged_imputed.fam' params: - background = "background/{batch}_merged_imputed", - out = "plink/client/{batch}_merged_imputed" + background = 'background/{batch}_merged_imputed', + out = 'plink/client/{batch}_merged_imputed' conda: - "../envs/plink.yaml" + '../envs/plink.yaml' log: - "logs/plink/{batch}_convert_imputed_to_plink.log" + 'logs/plink/{batch}_convert_imputed_to_plink.log' benchmark: - "benchmarks/plink/{batch}_convert_imputed_to_plink.txt" + 'benchmarks/plink/{batch}_convert_imputed_to_plink.txt' shell: - """ + ''' # please mind a merge step in merge_imputation_filter for germline plink --vcf {input} --make-bed --out {params.out} | tee {log} plink --bfile {params.background} --bmerge {params.out} --make-bed --out plink/{batch}_merged_imputed |& tee {log} - """ + ''' diff --git a/rules/phasing.smk b/rules/phasing.smk index 84b740b1..19deae0a 100644 --- a/rules/phasing.smk +++ b/rules/phasing.smk @@ -1,15 +1,15 @@ rule phase: input: - vcf="vcf/{batch}_merged_mapped_sorted.vcf.gz", - #idx="vcf/merged_mapped_sorted.vcf.gz.csi" + vcf='vcf/{batch}_merged_mapped_sorted.vcf.gz', + #idx='vcf/merged_mapped_sorted.vcf.gz.csi' vcfRef=REF_VCF - output: temp("phase/{batch}_chr{chrom}.phased.vcf.gz") + output: temp('phase/{batch}_chr{chrom}.phased.vcf.gz') log: - "logs/phase/{batch}_eagle-{chrom}.log" + 'logs/phase/{batch}_eagle-{chrom}.log' benchmark: - "benchmarks/phase/{batch}_eagle-{chrom}.txt" + 'benchmarks/phase/{batch}_eagle-{chrom}.txt' shell: - """ + ''' eagle --vcfRef {input.vcfRef} \ --vcfTarget {input.vcf} \ --geneticMapFile {GENETIC_MAP} \ @@ -18,26 +18,26 @@ rule phase: --pbwtIters 2 \ --Kpbwt 20000 \ --outPrefix phase/{wildcards.batch}_chr{wildcards.chrom}.phased |& tee {log} - """ + ''' -phase = ["chr{i}.phased.vcf.gz".format(i=chr) for chr in CHROMOSOMES] -phase_batch = [ "phase/{batch}_" + line for line in phase] +phase = ['chr{i}.phased.vcf.gz'.format(i=chr) for chr in CHROMOSOMES] +phase_batch = [ 'phase/{batch}_' + line for line in phase] rule merge_phased: input: phase_batch output: - "phase/{batch}_merged_phased.vcf.gz" + 'phase/{batch}_merged_phased.vcf.gz' params: - list="vcf/{batch}_phased.merge.list", - mode=config["mode"] + list='vcf/{batch}_phased.merge.list', + mode=config['mode'] conda: - "../envs/bcftools.yaml" + '../envs/bcftools.yaml' log: - "logs/vcf/{batch}_merged_phased.log" + 'logs/vcf/{batch}_merged_phased.log' benchmark: - "benchmarks/vcf/{batch}_merged_phased.txt" + 'benchmarks/vcf/{batch}_merged_phased.txt' shell: - """ + ''' # for now just skip empty files true > {params.list} && \ for i in {input}; do @@ -58,4 +58,4 @@ rule merge_phased: bcftools merge --force-samples background/{wildcards.batch}_merged_imputed.vcf.gz {output}.client -O z -o {output} |& tee -a {log} bcftools index -f {output} |& tee -a {log} fi - """ + ''' diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 1c57e13f..07cee26d 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -235,9 +235,9 @@ if NUM_BATCHES > 1: conda: '../envs/bcftools.yaml' shell: - """ + ''' bcftools merge --threads {params.num_batches} --merge id {input.batches_vcf} -O z -o {output.vcf} - """ + ''' rule merge_bed: @@ -254,7 +254,7 @@ if NUM_BATCHES > 1: conda: '../envs/plink.yaml' shell: - """ + ''' for file in $(find preprocessed -name '*_mapped.bim') do new=$(echo "$file" | sed "s/_mapped//g") @@ -268,7 +268,7 @@ if NUM_BATCHES > 1: plink --merge-list files_list.txt --make-bed --out preprocessed/data mv preprocessed/data.bim preprocessed/data_mapped.bim - """ + ''' rule remove_mapping: input: From e865a3fb1a0f9ba728068049f71332205f325034 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Wed, 13 Apr 2022 12:44:38 +0300 Subject: [PATCH 060/129] added line breaks --- rules/preprocessing.smk | 2 ++ 1 file changed, 2 insertions(+) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 07cee26d..30ba47c1 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -147,6 +147,7 @@ else: cp {input.vcf} {output.vcf} ''' + if need_imputation: include: '../rules/imputation.smk' else: @@ -270,6 +271,7 @@ if NUM_BATCHES > 1: mv preprocessed/data.bim preprocessed/data_mapped.bim ''' + rule remove_mapping: input: bim_mapped = 'preprocessed/data_mapped.bim' From 8a806c0e1967c902dadb549917b77e2d10244f5a Mon Sep 17 00:00:00 2001 From: Jahysama Date: Wed, 13 Apr 2022 12:45:45 +0300 Subject: [PATCH 061/129] added line breaks --- rules/filter.smk | 5 +++++ rules/imputation.smk | 2 ++ rules/phasing.smk | 1 + 3 files changed, 8 insertions(+) diff --git a/rules/filter.smk b/rules/filter.smk index b49c748e..c1a07528 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -16,6 +16,7 @@ rule vcf_stats: cat {output.stats} | grep '^PSC' > {output.psc} ''' + rule select_bad_samples: input: psc=rules.vcf_stats.output.psc @@ -30,6 +31,7 @@ rule select_bad_samples: script: '../scripts/select_bad_samples.py' + rule plink_filter: input: vcf='vcf/{batch}_merged_lifted_id.vcf.gz', @@ -53,6 +55,7 @@ rule plink_filter: plink --vcf {input.vcf} --remove {input.bad_samples} --make-bed --keep-allele-order --out plink/{params.out} |& tee {log} ''' + rule pre_imputation_check: input: 'plink/{batch}_merged_filter.bim' @@ -70,6 +73,7 @@ rule pre_imputation_check: script: '../scripts/pre_imputation_check.py' + rule plink_clean_up: input: 'plink/{batch}_merged_filter.bim.chr', @@ -109,6 +113,7 @@ rule plink_clean_up: rm plink/{wildcards.batch}_merged_chroped.* ''' + rule prepare_vcf: input: bed='plink/{batch}_merged_mapped.bed', diff --git a/rules/imputation.smk b/rules/imputation.smk index 233d23c2..d13187d7 100644 --- a/rules/imputation.smk +++ b/rules/imputation.smk @@ -22,6 +22,7 @@ rule impute: --minRatio 0.01 |& tee {log} ''' + rule imputation_filter: input: rules.impute.output output: temp('imputed/{batch}_chr{chrom}.imputed.dose.pass.vcf.gz') @@ -112,6 +113,7 @@ rule convert_imputed_to_plink: plink --vcf {input} --make-bed --out {params.out} |& tee {log} ''' + # no need it bc it was done earlier in merge_imputation_filter rule merge_convert_imputed_to_plink: input: diff --git a/rules/phasing.smk b/rules/phasing.smk index 19deae0a..391b8cf9 100644 --- a/rules/phasing.smk +++ b/rules/phasing.smk @@ -20,6 +20,7 @@ rule phase: --outPrefix phase/{wildcards.batch}_chr{wildcards.chrom}.phased |& tee {log} ''' + phase = ['chr{i}.phased.vcf.gz'.format(i=chr) for chr in CHROMOSOMES] phase_batch = [ 'phase/{batch}_' + line for line in phase] rule merge_phased: From 6b099691087873ada43dc57c42650c3d358e0521 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Wed, 13 Apr 2022 13:47:43 +0300 Subject: [PATCH 062/129] add spaces --- readme.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/readme.md b/readme.md index 6a1d98bd..c9953256 100644 --- a/readme.md +++ b/readme.md @@ -113,11 +113,11 @@ Along with some necessary technical procedures, preprocessing includes the follo 1. Preprocessing for the IBIS + KING relatedness inference workflow. - Input file is located at `/media/input.vcf.gz`. + Input file is located at `/media/input.vcf.gz`. - GRAPE working directory is `/media/data`. + GRAPE working directory is `/media/data`. - Assembly of the input VCF file is `hg37`. + Assembly of the input VCF file is `hg37`. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ @@ -127,11 +127,11 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ 2. Preprocessing for the GERMLINE + KING workflow. - Assembly of the input VCF file is `hg38`. + Assembly of the input VCF file is `hg38`. - GERMLINE can work with phased data only, so we add phasing procedure to the preprocessing. + GERMLINE can work with phased data only, so we add phasing procedure to the preprocessing. - Genotype imputation is also added. + Genotype imputation is also added. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ From 2c646b5c638c0e1695b56a049c5f7336b22265b1 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Wed, 13 Apr 2022 14:48:17 +0300 Subject: [PATCH 063/129] bcftools merge --threads is better Good bye sweet script --- scripts/bcfmergeparall.sh | 33 --------------------------------- 1 file changed, 33 deletions(-) delete mode 100644 scripts/bcfmergeparall.sh diff --git a/scripts/bcfmergeparall.sh b/scripts/bcfmergeparall.sh deleted file mode 100644 index 11c39ce3..00000000 --- a/scripts/bcfmergeparall.sh +++ /dev/null @@ -1,33 +0,0 @@ -#!/bin/bash -function vcf_chromosomes() { - # Fetch contigs from a vcf file. - bcftools view -h $1 | \ - grep 'contig' | \ - egrep -o "ID=([^,]+)" | \ - sed 's/ID=//g' | \ - tr '\n' ' ' -} - -function parallel_bcftools_merge() { - file_set=`echo $@ | egrep -o '(\-l|\-\-file-list)(=|[ ]+)[^ ]+' | tr '=' ' ' | cut -f 2 -d ' '` - if [ -n "${file_set}" ] - then - find_vcf=`cat ${file_set} | head -n 1` - else - find_vcf=`echo $@ | tr '\t' '\n' | egrep -o '[^ ]+.vcf.gz' | awk 'NR == 1 { print }' - ` - fi - contigs=`vcf_chromosomes ${find_vcf}` - current_dir=$(dirname ${find_vcf}) - hash_merge=`echo "$@" | md5sum | cut -c 1-5` - output_prefix="${current_dir}/parallel_merge.${hash_merge}" - - parallel --gnu --workdir ${current_dir} \ - --env args -j ${PARALLEL_CORES} \ - 'bcftools merge -r {1} -O u ' $@ ' > ' ${output_prefix}'.{1}.bcf' ::: ${contigs} - - order=`echo $contigs | tr ' ' '\n' | awk -v "prefix=${output_prefix}" '{ print prefix "." $0 ".bcf" }'` - bcftools concat -O v ${order} | grep -v 'parallel_merge' | \ - sed 's/##bcftools_mergeCommand=merge -r I -O u /##bcftools_mergeCommand=merge /g' | \ - bcftools view -O u - rm ${order} -} From 205084e17e4b0361b268aa9ca0cd80aca3aa4e9a Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Wed, 13 Apr 2022 15:01:24 +0300 Subject: [PATCH 064/129] Extended --num-batches description --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 2c6d2c1c..f8d77bc5 100644 --- a/launcher.py +++ b/launcher.py @@ -50,7 +50,7 @@ def get_parser_args(): "--num-batches", default=1, type=int, - help="Number of batches to split input vcf.gz file into (default is 1)") + help="Number of batches to split input vcf.gz file into (default is 1). Splitting can speed up the preprocessing stage for the large datasets.") parser.add_argument( "--memory", From bcf4068c8aa72dfc4ea7a11d815129688b30714f Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Wed, 13 Apr 2022 15:13:09 +0300 Subject: [PATCH 065/129] changed batches to cores in merge_vcf --- rules/preprocessing.smk | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 30ba47c1..42cbdf0f 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -230,14 +230,14 @@ if NUM_BATCHES > 1: output: vcf='preprocessed/data.vcf.gz' params: - num_batches=NUM_BATCHES, + num_cores=workflow.cores, batches_vcf=expand('batch{s}_data.vcf.gz',s=BATCHES), vcf='data.vcf.gz' conda: '../envs/bcftools.yaml' shell: ''' - bcftools merge --threads {params.num_batches} --merge id {input.batches_vcf} -O z -o {output.vcf} + bcftools merge --threads {params.num_cores} --merge id {input.batches_vcf} -O z -o {output.vcf} ''' From c8734bc0e43d0e5812e8e4fbfa4698ee90ae852f Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Wed, 13 Apr 2022 15:35:13 +0300 Subject: [PATCH 066/129] using threads instead of params.num_cores in merge_vcf --- rules/preprocessing.smk | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 42cbdf0f..b4ccf89b 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -229,15 +229,16 @@ if NUM_BATCHES > 1: batches_vcf=expand('preprocessed/batch{s}_data.vcf.gz',s=BATCHES) output: vcf='preprocessed/data.vcf.gz' + threads: + workflow.cores params: - num_cores=workflow.cores, batches_vcf=expand('batch{s}_data.vcf.gz',s=BATCHES), vcf='data.vcf.gz' conda: '../envs/bcftools.yaml' shell: ''' - bcftools merge --threads {params.num_cores} --merge id {input.batches_vcf} -O z -o {output.vcf} + bcftools merge --threads {threads} --merge id {input.batches_vcf} -O z -o {output.vcf} ''' From 5815ee6f1254e85dde5104fb0572939147463842 Mon Sep 17 00:00:00 2001 From: Mikhail Lebedev Date: Wed, 13 Apr 2022 16:13:53 +0300 Subject: [PATCH 067/129] Remove some linebreaks --- readme.md | 47 +++++++++++++---------------------------------- 1 file changed, 13 insertions(+), 34 deletions(-) diff --git a/readme.md b/readme.md index c9953256..6c2bb880 100644 --- a/readme.md +++ b/readme.md @@ -26,7 +26,6 @@ The pipeline has three main steps: The pipeline is implemented with the [Snakemake framework](https://snakemake.github.io/) and can be accessible through the `snakemake` command. All the pipeline functionality is embedded into the GRAPE launcher: `launcher.py`, that invokes Snakemake under the hood. - By default, all the commands just check the accessibility of the data and build the computational graph. To actually perform computation one should add `--real-run` flag to all the commands. @@ -57,8 +56,7 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ``` There are another options to download all required reference data as a single file. - -This file is prepared by GenX and preloaded on our side in the cloud. +This file is prepared by GenX team and preloaded on our side in the cloud. It can be done by specifying additional flag `--use-bundle` to the `reference` command. @@ -76,7 +74,7 @@ GRAPE have a versatile and configurable preprocessing workflow. One part of the preprocessing is required and must be performed before the relationship inference workflow. -It is launched by the `preprocess` command of the GRAPE. +Preprocessing is launched by the `preprocess` command of the GRAPE. Along with some necessary technical procedures, preprocessing includes the following steps. @@ -112,12 +110,9 @@ Along with some necessary technical procedures, preprocessing includes the follo ### Usages 1. Preprocessing for the IBIS + KING relatedness inference workflow. - - Input file is located at `/media/input.vcf.gz`. - - GRAPE working directory is `/media/data`. - - Assembly of the input VCF file is `hg37`. +Input file is located at `/media/input.vcf.gz`. +GRAPE working directory is `/media/data`. +Assembly of the input VCF file is `hg37`. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ @@ -126,12 +121,9 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ``` 2. Preprocessing for the GERMLINE + KING workflow. - - Assembly of the input VCF file is `hg38`. - - GERMLINE can work with phased data only, so we add phasing procedure to the preprocessing. - - Genotype imputation is also added. +Assembly of the input VCF file is `hg38`. +GERMLINE can work with phased data only, so we add phasing procedure to the preprocessing. +Genotype imputation is also added. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ @@ -197,7 +189,6 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ## Description of the Output Relatives File Output relatives file is in TSV file format. - It contains one line for each detected pair of relatives. ```text @@ -224,7 +215,7 @@ g1-b1-i1 g3-b1-i1 2 2 0.2369 0.1163 For 4th+ degrees it is simply half of total length of IBD1 segments. * `kinship` is the KING kinship coefficient. * `ersa_degree` is the degree estimated from IBD segments by ERSA, it is used for the `final_degree` when `king_degree` does not exist. - * `ersa_lower_bound` / `ersa_upper_bound` is the lower / upper bound of the degree estimated by the ERSA using confidence interval corresponding to the significance level α (`--alpha`). + * `ersa_lower_bound` / `ersa_upper_bound` is the lower / upper bound of the degree estimated by the ERSA using confidence interval corresponding to the significance level α (`--alpha`). Accordingly to the ERSA likelihood model, true degree does not belong to this interval with probability equals to α. * `shared_ancestors` is the most likeliest number of shared ancestors. If it equals `0`, then one relative is a direct descendant of the other; if equals `1`, then they most probably have one common ancestor and represent half siblings; if equals `2`, then, for examples, individuals may have common mother and father. @@ -239,19 +230,15 @@ g1-b1-i1 g3-b1-i1 2 2 0.2369 0.1163 ## IBD Segments Weighting Distribution of IBD segments among non-related (background) individuals within a population may be quite heterogeneous. - There may exist genome regions with extremely high rates of overall matching, which are not inherited from the recent common ancestors. - Instead, these regions more likely reflect other demographic factors of the population. The implication is that IBD segments detected in such regions are expected to be less useful for estimating recent relationships. - Moreover, such regions potentially prone to false-positive IBD segments. GRAPE provides two options to address this issue. The first one is based on genome regions exclusion mask, wherein some genome regions are completely excluded from the consideration. - This approach is implemented in ERSA and is used by GRAPE by default. The second one is based on the IBD segments weighing. @@ -261,7 +248,6 @@ The key idea is to down-weight IBD segment, i.e. reduce the IBD segment length, Down-weighted segments are then passed to the ERSA algorithm. GRAPE provides an ability to compute the weight mask from the VCF file with presumably unrelated individuals. - This mask is used during the relatedness detection by specifying the `--weight-mask` flag of the launcher. See more information in out [GRAPE preprint](https://www.biorxiv.org/content/10.1101/2022.03.11.483988v1). @@ -290,7 +276,6 @@ docker run --rm -it -v /media:/media \ The pipeline can be executed using lightweight scheduler [Funnel](https://ohsu-comp-bio.github.io/funnel), which implements [Task Execution Schema](https://github.com/ga4gh/task-execution-schemas) developed by [GA4GH](https://github.com/ga4gh/wiki/wiki). During execution, incoming data for analysis can be obtained in several ways: locally, FTP, HTTPS, S3, Google, etc. - The resulting files can be uploaded in the same ways. It is possible to add other features such as writing to the database, and sending to the REST service. @@ -359,9 +344,7 @@ Each pipeline step requires `config.json`. Each config has predefined directories and paths, but you can override these paths by changing them in these files. Also notice that Dockstore saves its runtime in `datastore` directory. - This directory will grow up with each run. - We recommend to clean it up after each step, especially after reference downloading. ## Evaluation on Simulated Data @@ -375,7 +358,6 @@ It's accessible by `simulate` command of the pipeline launcher and incorporates 3. Comparison between true and estimated degrees. The source dataset for the simulation is taken from CEU population data of 1000 Genomes Project. - As CEU data consists of trios, we picked no more than one member of each trio as a founder. We also ran GRAPE on selected individuals to remove all cryptic relationships up to the 6th degree. @@ -410,15 +392,13 @@ Here TP(i), FP(i), FN(i) are the numbers of true positive, false positive, and f In our analysis we used non-exact (fuzzy) interval metrics. -For the 1st degree, we require an exact match. +- For the 1st degree, we require an exact match. -For the 2nd, 3rd, and 4th degrees, we allow a degree interval of ±1. +- For the 2nd, 3rd, and 4th degrees, we allow a degree interval of ±1. For example, for the 2nd true degree we consider a predicted 3rd degree as a true positive match. -For example, for the 2nd true degree we consider a predicted 3rd degree as a true positive match. +- For the 5th+ degrees, we use the ERSA confidence intervals which are typically 3-4 degrees wide. -For the 5th+ degrees, we use the ERSA confidence intervals which are typically 3-4 degrees wide. - -For 10th+ degrees, these intervals are 6-7 degrees wide. +- For 10th+ degrees, these intervals are 6-7 degrees wide.

precision & recall @@ -427,7 +407,6 @@ For 10th+ degrees, these intervals are 6-7 degrees wide. ## Known Limitations It is known that for some small isolated populations IBD sharing is very high. - Therefore, our pipeline overestimates the relationship degree for them. It is not recommended to mix standard populations like CEU and the small populations like isolated native ones. From 0bbb2a132f19dfcdff6bd72931403dd949d6d6bc Mon Sep 17 00:00:00 2001 From: Mikhail Lebedev Date: Wed, 13 Apr 2022 16:15:11 +0300 Subject: [PATCH 068/129] Remomve a bit more linebreaks --- readme.md | 2 -- 1 file changed, 2 deletions(-) diff --git a/readme.md b/readme.md index 6c2bb880..5253218f 100644 --- a/readme.md +++ b/readme.md @@ -71,11 +71,9 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ## Quality Control and Data Preprocessing GRAPE have a versatile and configurable preprocessing workflow. - One part of the preprocessing is required and must be performed before the relationship inference workflow. Preprocessing is launched by the `preprocess` command of the GRAPE. - Along with some necessary technical procedures, preprocessing includes the following steps. * **[Required] SNPs quality control by minor allele frequency (MAF) and the missingness rate**. From 6ee5876e7ef25677d89503dc84c40ef8eacdc1a2 Mon Sep 17 00:00:00 2001 From: Mikhail Lebedev Date: Wed, 13 Apr 2022 16:17:14 +0300 Subject: [PATCH 069/129] And a bit more... --- readme.md | 2 -- 1 file changed, 2 deletions(-) diff --git a/readme.md b/readme.md index 5253218f..0140556c 100644 --- a/readme.md +++ b/readme.md @@ -37,7 +37,6 @@ This step only needs to be done once. To download reference dataset one should use `reference` command of the pipeline launcher. The command below downloads needed references to the directory specified by the flag `--ref-directory`. - After that `--ref-directory` argument should be used in all subsequent commands. ```bash @@ -59,7 +58,6 @@ There are another options to download all required reference data as a single fi This file is prepared by GenX team and preloaded on our side in the cloud. It can be done by specifying additional flag `--use-bundle` to the `reference` command. - This way is faster, since all the post-processing procedures have been already performed. ```bash From 64a0654f365fff7bf582c2c8717f9c65ef1f8cb8 Mon Sep 17 00:00:00 2001 From: Mikhail Lebedev Date: Wed, 13 Apr 2022 16:21:28 +0300 Subject: [PATCH 070/129] Add lists to improve readability --- readme.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/readme.md b/readme.md index 0140556c..6e20824c 100644 --- a/readme.md +++ b/readme.md @@ -106,9 +106,9 @@ Along with some necessary technical procedures, preprocessing includes the follo ### Usages 1. Preprocessing for the IBIS + KING relatedness inference workflow. -Input file is located at `/media/input.vcf.gz`. -GRAPE working directory is `/media/data`. -Assembly of the input VCF file is `hg37`. + - Input file is located at `/media/input.vcf.gz`. + - GRAPE working directory is `/media/data`. + - Assembly of the input VCF file is `hg37`. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ @@ -117,9 +117,9 @@ docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ ``` 2. Preprocessing for the GERMLINE + KING workflow. -Assembly of the input VCF file is `hg38`. -GERMLINE can work with phased data only, so we add phasing procedure to the preprocessing. -Genotype imputation is also added. + - Assembly of the input VCF file is `hg38`. + - GERMLINE can work with phased data only, so we add phasing procedure to the preprocessing. + - Genotype imputation is also added. ```bash docker run --rm -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ From 8bbd5fc8e8c844b3b121ea7fd1477ff6955f1182 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 14 Apr 2022 11:56:05 +0300 Subject: [PATCH 071/129] Update launcher.py Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index f8d77bc5..60ba7ac6 100644 --- a/launcher.py +++ b/launcher.py @@ -263,7 +263,7 @@ def get_parser_args(): raise ValueError('--bundle option only available for reference downloading') if args.num_batches > args.cores: - raise ValueError('Number of batches is bigger than number cores, please change --num_batches to be lower, it slows down the pipeline') + raise ValueError('Number of batches is bigger than number cores, please change --num-batches value to be lower or equal --cores') return args From 445cec6ac2cba82833fa41084b4760c84613d04a Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Thu, 14 Apr 2022 20:38:13 +0300 Subject: [PATCH 072/129] test-cases --- test-cases/aadr.md | 34 ++++++++++++++++++++++++++++++++++ test-cases/ibis.md | 26 ++++++++++++++++++++++++++ test-cases/khazar.md | 30 ++++++++++++++++++++++++++++++ test-cases/king.md | 26 ++++++++++++++++++++++++++ 4 files changed, 116 insertions(+) create mode 100644 test-cases/aadr.md create mode 100644 test-cases/ibis.md create mode 100644 test-cases/khazar.md create mode 100644 test-cases/king.md diff --git a/test-cases/aadr.md b/test-cases/aadr.md new file mode 100644 index 00000000..6938bf2b --- /dev/null +++ b/test-cases/aadr.md @@ -0,0 +1,34 @@ +# Performance test on 10K AADR dataset of IBIS workflow + +| Info | Description | +|:--|:--| +| Test case ID | | +| Test priority | | +| Module name | | +| Test executed by | | +| Test execution date | | +| Description | We need to be sure that GRAPE is working well with big datasets. We chose 10K dataset, because testing on 100K takes too long. Dataset is taken from Allen Ancient DNA Resource: https://reich.hms.harvard.edu/allen-ancient-dna-resource-aadr-downloadable-genotypes-present-day-and-ancient-dna-data. It has 10379 unique individuals (6442 ancient, 3937 present-day) with 1,233,013 SNPs. | + +## Pre-conditions + +- /media is a parent directory to all data we use in the pipeline; +- /media/ref is a reference directory; +- /media/data is a working pipeline directory. + +## Dependencies + +## Steps + +| Step number | Test step | Expected result | Actual result | Status | Notes| +|:--|:--|:--|:--|:--|:--| +| 1 | go to aadr: `cd /media/data/aadr` | | | success | | +| 2 | download dataset with the command
```wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar``` | | | success | | +| 3 | unpack dataset with the command
```tar -xvf v50.0_1240K_public.tar``` | | | success | | +| 4 | install converter from packed ancestry map format to plink ped with the command
```conda install -c bioconda eigensoft``` | | | success | | +| 5 | convert to plink ped format with the command
```convertf -p par.PACKEDANCESTRYMAP.PED``` | | | success | | +| 6 | convert to vcf format with the command
```plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr``` | | | success | | +| 7 | remove underscores from sample ids
```bcftools query --list-samples aadr.vcf.gz > aadr.samples```
```bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz``` | | | success | | +| 8 | run preprocessing
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run``` | | | success | | +| 9 | run relationship inference
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run``` | `result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. | | success | | + +## Post-conditions diff --git a/test-cases/ibis.md b/test-cases/ibis.md new file mode 100644 index 00000000..861b6899 --- /dev/null +++ b/test-cases/ibis.md @@ -0,0 +1,26 @@ +# Accuracy check via simulation: IBIS workflow + +| Info | Description | +|:--|:--| +| Test case ID | | +| Test priority | | +| Module name | IBIS | +| Test executed by | | +| Test execution date | | +| Description | We are checking accuracy of IBIS workflow with `simulate` command. It takes roughly an hour. | + +## Pre-conditions + +- /media is a parent directory to all data we use in the pipeline; +- /media/ref is a reference directory; +- /media/data is a working pipeline directory. + +## Dependencies + +## Steps + +| Step number | Test step | Expected result | Actual result | Status | Notes| +|:--|:--|:--|:--|:--|:--| +| 1 | enter command in console
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --real-run``` | Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. | | success | | + +## Post-conditions diff --git a/test-cases/khazar.md b/test-cases/khazar.md new file mode 100644 index 00000000..30398b3b --- /dev/null +++ b/test-cases/khazar.md @@ -0,0 +1,30 @@ +# Khazar Dataset + +| Info | Description | +|:--|:--| +| Test case ID | | +| Test priority | | +| Module name | GRAPE | +| Test executed by | | +| Test execution date | | +| Description | We are checking how GRAPE performs on the dataset with 314 samples with 350K SNPs in hg37 assembly. We perform preprocessing and search for SNPs. | + +## Pre-conditions + +- /media is a parent directory to all data we use in the pipeline; +- /media/ref is a reference directory; +- /media/data is a working pipeline directory. + +## Dependencies + +## Steps + +| Step number | Test step | Expected result | Actual result | Status | Notes| +|:--|:--|:--|:--|:--|:--| +| 1 | download data with the command
```wget https://evolbio.ut.ee/khazar/new_data_in_paper.{bed,bim,fam}``` | | | success | | +| 2 | replace _ in ids with -, because otherwise plink fails in our preprocessing
```sed -i 's/_/-/g' new_data_in_paper.fam``` | | | success | | +| 3 | convert data to vcf.gz
```plink --bfile new_data_in_paper --recode vcf-iid bgz --out /media/data/khazar/khazar314``` | | | success | | +| 4 | run preprocessing with the command
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --vcf-file /media/data/khazar/khazar314.vcf.gz --assembly hg37 --real-run``` | | | success | | +| 5 | run relationship inference with the command
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --flow ibis --real-run``` | `result.csv` file with approximately 56 relatives. | | success | | + +## Post-conditions diff --git a/test-cases/king.md b/test-cases/king.md new file mode 100644 index 00000000..2f112729 --- /dev/null +++ b/test-cases/king.md @@ -0,0 +1,26 @@ +# Accuracy check via simulation: KING workflow + +| Info | Description | +|:--|:--| +| Test case ID | | +| Test priority | | +| Module name | KING | +| Test executed by | | +| Test execution date | | +| Description | We are checking accuracy of IBIS+KING workflow with `simulate` command and option `--flow ibis-king`. It takes roughly an hour. | + +## Pre-conditions + +- /media is a parent directory to all data we use in the pipeline; +- /media/ref is a reference directory; +- /media/data is a working pipeline directory. + +## Dependencies + +## Steps + +| Step number | Test step | Expected result | Actual result | Status | Notes| +|:--|:--|:--|:--|:--|:--| +| 1 | enter command in console
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis-king --assembly hg37 --real-run``` | Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. | | success | | + +## Post-conditions From f0ca2eb8a5eef8c35beef587a261feef44096e02 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Thu, 14 Apr 2022 20:42:05 +0300 Subject: [PATCH 073/129] error, todo: html table --- test-cases/aadr.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index 6938bf2b..1cd797ff 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -27,7 +27,7 @@ | 4 | install converter from packed ancestry map format to plink ped with the command
```conda install -c bioconda eigensoft``` | | | success | | | 5 | convert to plink ped format with the command
```convertf -p par.PACKEDANCESTRYMAP.PED``` | | | success | | | 6 | convert to vcf format with the command
```plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr``` | | | success | | -| 7 | remove underscores from sample ids
```bcftools query --list-samples aadr.vcf.gz > aadr.samples```
```bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz``` | | | success | | +| 7 | remove underscores from sample ids
```bcftools query --list-samples aadr.vcf.gz > aadr.samples```
```bcftools reheader aadr.vcf.gz -s aadr.samples \ bcftools view -O z -o aadr.reheaded.vcf.gz``` | | | success | | | 8 | run preprocessing
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run``` | | | success | | | 9 | run relationship inference
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run``` | `result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. | | success | | From 466b7a7ca52ae24f172fe466e3588de2053ebcac Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Thu, 14 Apr 2022 20:50:11 +0300 Subject: [PATCH 074/129] comment html-table --- test-cases/aadr.md | 86 +++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 85 insertions(+), 1 deletion(-) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index 1cd797ff..77e4d2b6 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -21,7 +21,7 @@ | Step number | Test step | Expected result | Actual result | Status | Notes| |:--|:--|:--|:--|:--|:--| -| 1 | go to aadr: `cd /media/data/aadr` | | | success | | +| 1 | go to aadr: ```cd /media/data/aadr``` | | | success | | | 2 | download dataset with the command
```wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar``` | | | success | | | 3 | unpack dataset with the command
```tar -xvf v50.0_1240K_public.tar``` | | | success | | | 4 | install converter from packed ancestry map format to plink ped with the command
```conda install -c bioconda eigensoft``` | | | success | | @@ -31,4 +31,88 @@ | 8 | run preprocessing
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run``` | | | success | | | 9 | run relationship inference
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run``` | `result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. | | success | | + + + ## Post-conditions From 157c4e3ea7a4cdf830aa7d8adfa2c619665fda30 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 15 Apr 2022 13:50:01 +0300 Subject: [PATCH 075/129] changed snakemake v to 7.3.8 --- envs/snakemake.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/envs/snakemake.yaml b/envs/snakemake.yaml index a82d6209..f208aee3 100644 --- a/envs/snakemake.yaml +++ b/envs/snakemake.yaml @@ -6,7 +6,7 @@ channels: - defaults dependencies: - python>=3.5 - - snakemake==5.23.0 + - snakemake==7.3.8 - matplotlib==3.3.1 - pandas==1.1.1 - numpy==1.19.1 From a81f4ffec3ca318898ef44c513f662b56718d164 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 15 Apr 2022 13:54:42 +0300 Subject: [PATCH 076/129] removed coment #idx=... --- rules/phasing.smk | 1 - 1 file changed, 1 deletion(-) diff --git a/rules/phasing.smk b/rules/phasing.smk index 391b8cf9..6d68beba 100644 --- a/rules/phasing.smk +++ b/rules/phasing.smk @@ -1,7 +1,6 @@ rule phase: input: vcf='vcf/{batch}_merged_mapped_sorted.vcf.gz', - #idx='vcf/merged_mapped_sorted.vcf.gz.csi' vcfRef=REF_VCF output: temp('phase/{batch}_chr{chrom}.phased.vcf.gz') log: From f1c5312dedf0d3575f7bcfc099be0cac51254199 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Fri, 15 Apr 2022 14:41:00 +0300 Subject: [PATCH 077/129] edit table --- test-cases/ibis.md | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/test-cases/ibis.md b/test-cases/ibis.md index 861b6899..9aed1e45 100644 --- a/test-cases/ibis.md +++ b/test-cases/ibis.md @@ -19,8 +19,6 @@ ## Steps -| Step number | Test step | Expected result | Actual result | Status | Notes| +| Step number | Test step | Test result | Status | Notes| |:--|:--|:--|:--|:--|:--| -| 1 | enter command in console
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --real-run``` | Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. | | success | | - -## Post-conditions +| 1 | enter command in console
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --real-run``` | Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. | success | | From e29289c228124451ac739013bef773081ad4be2c Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Fri, 22 Apr 2022 11:21:21 +0300 Subject: [PATCH 078/129] rm old html table --- test-cases/aadr.md | 84 +--------------------------------------------- 1 file changed, 1 insertion(+), 83 deletions(-) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index 77e4d2b6..c92576c8 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -27,92 +27,10 @@ | 4 | install converter from packed ancestry map format to plink ped with the command
```conda install -c bioconda eigensoft``` | | | success | | | 5 | convert to plink ped format with the command
```convertf -p par.PACKEDANCESTRYMAP.PED``` | | | success | | | 6 | convert to vcf format with the command
```plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr``` | | | success | | -| 7 | remove underscores from sample ids
```bcftools query --list-samples aadr.vcf.gz > aadr.samples```
```bcftools reheader aadr.vcf.gz -s aadr.samples \ bcftools view -O z -o aadr.reheaded.vcf.gz``` | | | success | | +| 7 | remove underscores from sample ids
```bcftools query --list-samples aadr.vcf.gz > aadr.samples```
```bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz``` | | | success | | | 8 | run preprocessing
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run``` | | | success | | | 9 | run relationship inference
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run``` | `result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. | | success | | - ## Post-conditions From f2fa20ba58be2a082625ad979ba5aa78afc17bba Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Fri, 22 Apr 2022 11:36:47 +0300 Subject: [PATCH 079/129] rm column --- test-cases/aadr.md | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index c92576c8..0c0792e6 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -19,17 +19,17 @@ ## Steps -| Step number | Test step | Expected result | Actual result | Status | Notes| +| Step number | Test step | Test result | Status | Notes| |:--|:--|:--|:--|:--|:--| -| 1 | go to aadr: ```cd /media/data/aadr``` | | | success | | -| 2 | download dataset with the command
```wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar``` | | | success | | -| 3 | unpack dataset with the command
```tar -xvf v50.0_1240K_public.tar``` | | | success | | -| 4 | install converter from packed ancestry map format to plink ped with the command
```conda install -c bioconda eigensoft``` | | | success | | -| 5 | convert to plink ped format with the command
```convertf -p par.PACKEDANCESTRYMAP.PED``` | | | success | | -| 6 | convert to vcf format with the command
```plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr``` | | | success | | -| 7 | remove underscores from sample ids
```bcftools query --list-samples aadr.vcf.gz > aadr.samples```
```bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz``` | | | success | | -| 8 | run preprocessing
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run``` | | | success | | -| 9 | run relationship inference
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run``` | `result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. | | success | | +| 1 | go to aadr: ```cd /media/data/aadr``` | | success | | +| 2 | download dataset with the command
```wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar``` | | success | | +| 3 | unpack dataset with the command
```tar -xvf v50.0_1240K_public.tar``` | | success | | +| 4 | install converter from packed ancestry map format to plink ped with the command
```conda install -c bioconda eigensoft``` | | success | | +| 5 | convert to plink ped format with the command
```convertf -p par.PACKEDANCESTRYMAP.PED``` | | success | | +| 6 | convert to vcf format with the command
```plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr``` | | success | | +| 7 | remove underscores from sample ids
```bcftools query --list-samples aadr.vcf.gz > aadr.samples```
```bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz``` | | success | | +| 8 | run preprocessing
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run``` | | success | | +| 9 | run relationship inference
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run``` | `result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. | success | | From e12e0b6742795ab56ed8604aabbf8a3f8ffc4182 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Fri, 22 Apr 2022 11:37:28 +0300 Subject: [PATCH 080/129] rm column --- test-cases/aadr.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index 0c0792e6..5819d42e 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -20,7 +20,7 @@ ## Steps | Step number | Test step | Test result | Status | Notes| -|:--|:--|:--|:--|:--|:--| +|:--|:--|:--|:--|:--| | 1 | go to aadr: ```cd /media/data/aadr``` | | success | | | 2 | download dataset with the command
```wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar``` | | success | | | 3 | unpack dataset with the command
```tar -xvf v50.0_1240K_public.tar``` | | success | | From 2b540e999bf3b30dd8af04ecbc14bd3b8f38caec Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Fri, 22 Apr 2022 11:39:01 +0300 Subject: [PATCH 081/129] new table --- test-cases/aadr.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index 5819d42e..65b63728 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -34,3 +34,8 @@ ## Post-conditions + + +||| +|:--|:--| +|`code | some code` | | From b8c2b4f1dbbea12e4d1737b20d48c42658c4007b Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Mon, 25 Apr 2022 10:23:29 +0300 Subject: [PATCH 082/129] edit output --- test-cases/aadr.md | 170 +++++++++++++++++++++++++++++++++++++++++---- 1 file changed, 155 insertions(+), 15 deletions(-) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index 65b63728..33bd38c6 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -19,23 +19,163 @@ ## Steps -| Step number | Test step | Test result | Status | Notes| -|:--|:--|:--|:--|:--| -| 1 | go to aadr: ```cd /media/data/aadr``` | | success | | -| 2 | download dataset with the command
```wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar``` | | success | | -| 3 | unpack dataset with the command
```tar -xvf v50.0_1240K_public.tar``` | | success | | -| 4 | install converter from packed ancestry map format to plink ped with the command
```conda install -c bioconda eigensoft``` | | success | | -| 5 | convert to plink ped format with the command
```convertf -p par.PACKEDANCESTRYMAP.PED``` | | success | | -| 6 | convert to vcf format with the command
```plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr``` | | success | | -| 7 | remove underscores from sample ids
```bcftools query --list-samples aadr.vcf.gz > aadr.samples```
```bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz``` | | success | | -| 8 | run preprocessing
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run``` | | success | | -| 9 | run relationship inference
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run``` | `result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. | success | | +### Test Step № 1 +go to aadr -## Post-conditions +```bash +c0d /media/data/aadr +``` +#### Test result -||| -|:--|:--| -|`code | some code` | | + +#### Status + +Success + +#### Notes + +### Test Step № 2 + +download dataset with the command + +```bash +wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar +``` + +#### Test result + +#### Status + +Success + +#### Notes + +### Test Step № 3 + +unpack dataset with the command + +```bash +tar -xvf v50.0_1240K_public.tar +``` + +#### Test result + + + +#### Status + +Success + +#### Notes + +### Test Step № 4 + +install converter from packed ancestry map format to plink ped with the command + +```bash +conda install -c bioconda eigensoft +``` + +#### Test result + + +#### Status + +Success + +#### Notes + +### Test Step № 5 + +convert to plink ped format with the command + +```bash +convertf -p par.PACKEDANCESTRYMAP.PED +``` + +#### Test result + + + +#### Status + +Success + +#### Notes + + +### Test Step № 6 + +convert to vcf format with the command + +```bash +plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr +``` + +#### Test result + + +#### Status + +Success + +#### Notes + +### Test Step № 7 + +remove underscores from sample ids + +```bash +bcftools query --list-samples aadr.vcf.gz > aadr.samples +bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz +``` + + +#### Test result + + +#### Status + +Success + +#### Notes + +### Test Step № 8 + +run preprocessing + +```bash +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run +``` + +#### Test result + + +#### Status + +Success + +#### Notes + +### Test Step № 9 + +run relationship inference + +```bash +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run +``` + +#### Test result + + +#### Status + +Success + +#### Notes + + +## Post-conditions From 9e52b1668c21d9987457be85d3319a7cedc4746b Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Mon, 25 Apr 2022 10:25:12 +0300 Subject: [PATCH 083/129] edit output --- test-cases/ibis.md | 20 +++++++++++++++++--- 1 file changed, 17 insertions(+), 3 deletions(-) diff --git a/test-cases/ibis.md b/test-cases/ibis.md index 9aed1e45..958892a4 100644 --- a/test-cases/ibis.md +++ b/test-cases/ibis.md @@ -19,6 +19,20 @@ ## Steps -| Step number | Test step | Test result | Status | Notes| -|:--|:--|:--|:--|:--|:--| -| 1 | enter command in console
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --real-run``` | Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. | success | | +### Test Step № 1 + +Enter command in console + +```bash +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --real-run +``` + +#### Test result + +Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. + +#### Status + +Success + +#### Notes From 5fda8a0b786492884439c8e69aa6383b155970a8 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Mon, 25 Apr 2022 10:26:22 +0300 Subject: [PATCH 084/129] add post-conditions --- test-cases/ibis.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/test-cases/ibis.md b/test-cases/ibis.md index 958892a4..37a09d44 100644 --- a/test-cases/ibis.md +++ b/test-cases/ibis.md @@ -36,3 +36,5 @@ Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and b Success #### Notes + +## Post-conditions From 5312dfb585a63b1c471ec7c8b8289f800d36f3fb Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Mon, 25 Apr 2022 10:42:55 +0300 Subject: [PATCH 085/129] edit output --- test-cases/khazar.md | 105 ++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 98 insertions(+), 7 deletions(-) diff --git a/test-cases/khazar.md b/test-cases/khazar.md index 30398b3b..b1cd18ba 100644 --- a/test-cases/khazar.md +++ b/test-cases/khazar.md @@ -19,12 +19,103 @@ ## Steps -| Step number | Test step | Expected result | Actual result | Status | Notes| -|:--|:--|:--|:--|:--|:--| -| 1 | download data with the command
```wget https://evolbio.ut.ee/khazar/new_data_in_paper.{bed,bim,fam}``` | | | success | | -| 2 | replace _ in ids with -, because otherwise plink fails in our preprocessing
```sed -i 's/_/-/g' new_data_in_paper.fam``` | | | success | | -| 3 | convert data to vcf.gz
```plink --bfile new_data_in_paper --recode vcf-iid bgz --out /media/data/khazar/khazar314``` | | | success | | -| 4 | run preprocessing with the command
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --vcf-file /media/data/khazar/khazar314.vcf.gz --assembly hg37 --real-run``` | | | success | | -| 5 | run relationship inference with the command
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --flow ibis --real-run``` | `result.csv` file with approximately 56 relatives. | | success | | + + +### Test Step № 1 + +Download data with the command + +```bash +wget https://evolbio.ut.ee/khazar/new_data_in_paper.{bed,bim,fam} +``` + +#### Test result + +Data is downloaded + +#### Status + +Success + +#### Notes + +### Test Step № 2 + +replace ***_ in*** ids with **-**, because otherwise plink fails ***in*** our preprocessing + +```bash +sed -i 's/_/-/g' new_data_in_paper.fam +``` + +#### Test result + + +#### Status + +Success + +#### Notes + +### Test Step № 3 + +convert data to vcf.gz + +```bash +plink --bfile new_data_in_paper --recode vcf-iid bgz --out /media/data/khazar/khazar314 +``` + +#### Test result + +a file in the `vcf.gz` format appeared in the folder `/media/data/khazar/khazar314` + +#### Status + +Success + +#### Notes + +### Test Step № 4 + +run preprocessing + +```bash +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --vcf-file /media/data/khazar/khazar314.vcf.gz --assembly hg37 --real-run +``` + +#### Test result + + +#### Status + +Success + +#### Notes + +### Test Step № 5 + +run relationship inference + +```bash +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --flow ibis --real-run +``` + +#### Test result + + +#### Status + +Success + +#### Notes + + + + + + + + + + ## Post-conditions From 3e04b9a7d73e6578a190ed97caf14677fe0ed7f9 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Mon, 25 Apr 2022 10:47:09 +0300 Subject: [PATCH 086/129] edit output --- test-cases/king.md | 24 +++++++++++++++++++++--- 1 file changed, 21 insertions(+), 3 deletions(-) diff --git a/test-cases/king.md b/test-cases/king.md index 2f112729..53f0683d 100644 --- a/test-cases/king.md +++ b/test-cases/king.md @@ -19,8 +19,26 @@ ## Steps -| Step number | Test step | Expected result | Actual result | Status | Notes| -|:--|:--|:--|:--|:--|:--| -| 1 | enter command in console
```docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis-king --assembly hg37 --real-run``` | Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. | | success | | + +### Test Step № 1 + +Enter command in console + +```bash +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis-king --assembly hg37 --real-run +``` + +#### Test result + +Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. + +#### Status + +Success + +#### Notes + + + ## Post-conditions From 451da09f8daac1d4d8c6b00c7598d1dfee5fdadd Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Mon, 25 Apr 2022 10:48:03 +0300 Subject: [PATCH 087/129] final result --- test-cases/khazar.md | 1 + 1 file changed, 1 insertion(+) diff --git a/test-cases/khazar.md b/test-cases/khazar.md index b1cd18ba..67a8f194 100644 --- a/test-cases/khazar.md +++ b/test-cases/khazar.md @@ -101,6 +101,7 @@ docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localti #### Test result +`result.csv` file with approximately 56 relatives. #### Status From ed20f05a3b7626ace84c9ac8c67302799d74841a Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Mon, 25 Apr 2022 10:53:34 +0300 Subject: [PATCH 088/129] edit errors and add final result --- test-cases/aadr.md | 25 +++++++++++++++---------- 1 file changed, 15 insertions(+), 10 deletions(-) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index 33bd38c6..f9be82de 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -22,7 +22,7 @@ ### Test Step № 1 -go to aadr +Go to aadr ```bash c0d /media/data/aadr @@ -39,7 +39,7 @@ Success ### Test Step № 2 -download dataset with the command +Download dataset with the command ```bash wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar @@ -47,6 +47,8 @@ wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V5 #### Test result +Dataset is downloaded. + #### Status Success @@ -55,7 +57,7 @@ Success ### Test Step № 3 -unpack dataset with the command +Unpack dataset with the command ```bash tar -xvf v50.0_1240K_public.tar @@ -63,7 +65,7 @@ tar -xvf v50.0_1240K_public.tar #### Test result - +Dataset is unpacked. #### Status @@ -81,6 +83,9 @@ conda install -c bioconda eigensoft #### Test result +Converter installed + + #### Status @@ -90,7 +95,7 @@ Success ### Test Step № 5 -convert to plink ped format with the command +Convert to plink ped format with the command ```bash convertf -p par.PACKEDANCESTRYMAP.PED @@ -109,7 +114,7 @@ Success ### Test Step № 6 -convert to vcf format with the command +Convert to vcf format with the command ```bash plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr @@ -126,14 +131,13 @@ Success ### Test Step № 7 -remove underscores from sample ids +Remove underscores from sample `ids` ```bash bcftools query --list-samples aadr.vcf.gz > aadr.samples bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz ``` - #### Test result @@ -145,7 +149,7 @@ Success ### Test Step № 8 -run preprocessing +Run preprocessing ```bash docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run @@ -162,7 +166,7 @@ Success ### Test Step № 9 -run relationship inference +Run relationship inference ```bash docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run @@ -170,6 +174,7 @@ docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localti #### Test result +`result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. #### Status From ed8cd3202e14e68d5727a9efeee22a34ad58aa16 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Mon, 25 Apr 2022 18:46:49 +0300 Subject: [PATCH 089/129] add test results --- test-cases/ibis.md | 19 +++++++++++++++++++ test-cases/king.md | 18 ++++++++++++++++++ 2 files changed, 37 insertions(+) diff --git a/test-cases/ibis.md b/test-cases/ibis.md index 37a09d44..cf752aa1 100644 --- a/test-cases/ibis.md +++ b/test-cases/ibis.md @@ -29,8 +29,27 @@ docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localti #### Test result +After executing the command, the file `metrics.tsv` containing metrics will appear: + +| True Degree | Precision | Recall | +|:--|:--|:--| +| 1 | 1.0 | 1.0 | +| 2 | 1.0 | 1.0 | +| 3 | 0.9944444444444445 | 0.9944444444444445 | +| 4 | 0.9720670391061452 | 0.9666666666666667 | +| 5 | 0.9935064935064936 | 0.9444444444444444 | +| 6 | 0.952 | 0.8263888888888888 | +| 7 | 1.0 | 0.5793650793650794 | +| 8 | 0.9090909090909091 | 0.17094017094017094 | +| 9 | 1.0 | 0.027777777777777776 | +| 10 | 0.0 | 0.0 | +| 11 | 0.0 | 0.0 | +| 12 | 0.0 | 0.0 | +| 13 | 0.0 | 0.0 | + Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. + #### Status Success diff --git a/test-cases/king.md b/test-cases/king.md index 53f0683d..0cf9ed79 100644 --- a/test-cases/king.md +++ b/test-cases/king.md @@ -30,6 +30,24 @@ docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localti #### Test result +After executing the command, the file `metrics.tsv` containing metrics will appear: + +| True Degree | Precision | Recall | +|:--|:--|:--| +| 1 | 1.0 | 1.0 | +| 2 | 1.0 | 1.0 | +| 3 | 0.9944444444444445 | 0.9944444444444445 | +| 4 | 0.9720670391061452 | 0.9666666666666667 | +| 5 | 0.9935064935064936 | 0.9444444444444444 | +| 6 | 0.952 | 0.8263888888888888 | +| 7 | 1.0 | 0.5793650793650794 | +| 8 | 0.9090909090909091 | 0.17094017094017094 | +| 9 | 1.0 | 0.027777777777777776 | +| 10 | 0.0 | 0.0 | +| 11 | 0.0 | 0.0 | +| 12 | 0.0 | 0.0 | +| 13 | 0.0 | 0.0 | + Recall of almost 100% for the first 3 degrees, around 95% for 4-6 degrees, and better than 0% for 7-9 degrees. #### Status From 2ff20fe438184a82907527df8c71bc826a303d40 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Thu, 5 May 2022 17:05:37 +0300 Subject: [PATCH 090/129] fixed pandas error --- scripts/remove_mapping.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/scripts/remove_mapping.py b/scripts/remove_mapping.py index 79340482..bbe95663 100644 --- a/scripts/remove_mapping.py +++ b/scripts/remove_mapping.py @@ -1,11 +1,10 @@ import pandas as pd if __name__ == '__main__': - + bim_mapped_path = snakemake.input['bim_mapped'] bim_path = snakemake.output['bim'] bim_mapped = pd.read_csv(bim_mapped_path, sep='\t', header=None) - bim_mapped.iloc[:, 2] = {'2': [0] * len(bim_mapped)} - bim_mapped.iloc[:, 2] = bim_mapped.iloc[:, 2].fillna(0) + bim_mapped.iloc[:, 2] = 0 bim_mapped.to_csv(bim_path, sep="\t", header=False, index=False) From f43330a033e4b1ae8ca524b989dc53e63c7aa666 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Thu, 5 May 2022 17:18:32 +0300 Subject: [PATCH 091/129] added new flags to launcher.py for select_bad_samples.py config --- launcher.py | 28 +++++++++++++++++++++++++++- rules/filter.smk | 5 ++++- scripts/select_bad_samples.py | 34 +++++++++++++++++----------------- 3 files changed, 48 insertions(+), 19 deletions(-) diff --git a/launcher.py b/launcher.py index 9e4b1935..642cc274 100644 --- a/launcher.py +++ b/launcher.py @@ -240,6 +240,24 @@ def get_parser_args(): 'for `ibis` and `ibis-king` flows' ) + parser.add_argument( + "--missing-samples", + default=15.0, + type=float, + help="Percentage of missing SNPs in a sample above or equal which it is filtered out.") + + parser.add_argument( + "--alt-hom-samples", + default=1.0, + type=float, + help="Percentage of homozygous alternative SNPs in a sample below or equal which it is filtered out.") + + parser.add_argument( + "--het-samples", + default=5.0, + type=float, + help="Percentage of heterozygous SNPs in a sample below or equal which it is filtered out.") + args = parser.parse_args() valid_commands = [ @@ -265,6 +283,9 @@ def get_parser_args(): if args.num_batches > args.cores: raise ValueError('Number of batches is bigger than number cores, please change --num-batches value to be lower or equal --cores') + if any((i < 0 or i > 100) for i in (args.het_samples, args.missing_samples, args.alt_hom_samples)): + raise ValueError('Percentage cannot be higher than 100 or lower than 0') + return args @@ -391,6 +412,10 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['ibis_seg_len'] = args.ibis_seg_len config_dict['ibis_min_snp'] = args.ibis_min_snp + config_dict['missing_samples'] = args.missing_samples + config_dict['alt_hom_samples'] = args.alt_hom_samples + config_dict['het_samples'] = args.het_samples + if args.weight_mask: config_dict['weight_mask'] = os.path.join(args.directory, args.weight_mask) config_dict['ersa_r'] = IBDSegmentsWeigher.from_json_mask_file(config_dict['weight_mask']) \ @@ -411,7 +436,8 @@ def copy_input(input_dir, working_dir, samples_file): until=[args.until] if args.until is not None else [], use_conda=True, conda_prefix=args.conda_prefix, - envvars=['CONDA_ENVS_PATH', 'CONDA_PKGS_DIRS'] + envvars=['CONDA_ENVS_PATH', 'CONDA_PKGS_DIRS'], + keepgoing=True ): raise ValueError("Pipeline failed see Snakemake error message for details") diff --git a/rules/filter.smk b/rules/filter.smk index c1a07528..48887a85 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -25,7 +25,10 @@ rule select_bad_samples: report='results/{batch}_bad_samples_report.tsv' log: 'logs/vcf/{batch}_select_bad_samples.log' params: - samples='vcf/{batch}_merged_lifted.vcf.samples' + samples='vcf/{batch}_merged_lifted.vcf.samples', + missing_samples = config['missing_samples'], + alt_hom_samples = config['alt_hom_samples'], + het_samples = config['het_samples'] conda: '../envs/evaluation.yaml' script: diff --git a/scripts/select_bad_samples.py b/scripts/select_bad_samples.py index b1be1cc9..afe4b040 100644 --- a/scripts/select_bad_samples.py +++ b/scripts/select_bad_samples.py @@ -7,6 +7,9 @@ psc_path = snakemake.input['psc'] bad_samples_path = snakemake.output['bad_samples'] report_path = snakemake.output['report'] + missing_samples = float(snakemake.params['missing_samples']) + alt_hom_samples = float(snakemake.params['alt_hom_samples']) + het_samples = float(snakemake.params['het_samples']) logging.basicConfig(filename=snakemake.log[0], level=logging.DEBUG, format='%(levelname)s:%(asctime)s %(message)s') @@ -30,19 +33,18 @@ psc.loc[:, 'nNonMissing'] = psc.nRefHom + psc.nNonRefHom + psc.nHets psc.loc[:, 'missing_share'] = psc.nMissing / (psc.nMissing + psc.nNonMissing) + psc.loc[:, 'alt_hom_share'] = psc.nNonRefHom / psc.nNonMissing + psc.loc[:, 'het_samples_share'] = psc.nHets / psc.nNonMissing - bad_missing_samples_mask = (psc.missing_share > 0.15) | (psc.nMissing + psc.nNonMissing == 0) - - bad_alt_hom_samples_mask = ((psc.nNonRefHom / psc.nNonMissing) <= 0.01) | (psc.nNonMissing == 0) + bad_missing_samples_mask = (psc.missing_share >= missing_samples/100) | (psc.nMissing + psc.nNonMissing == 0) - bad_het_samples_mask = ((psc.nHets / psc.nNonMissing) <= 0.05) | (psc.nNonMissing == 0) + bad_alt_hom_samples_mask = (psc.alt_hom_share <= alt_hom_samples/100) | (psc.nNonMissing == 0) - psc.loc[:, 'alt_hom_share'] = psc.nNonRefHom / psc.nNonMissing - psc.loc[:, 'het_samples_share'] = psc.nHets / psc.nNonMissing + bad_het_samples_mask = (psc.het_samples_share <= het_samples/100) | (psc.nNonMissing == 0) - psc.loc[bad_het_samples_mask, 'exclusion_reason'] = 'Sample has < 5% heterozygous SNPs' - psc.loc[bad_alt_hom_samples_mask, 'exclusion_reason'] = 'Sample has < 1% homozygous alternative SNPs' - psc.loc[bad_missing_samples_mask, 'exclusion_reason'] = 'Sample has > 10% missing SNPs' + psc.loc[bad_het_samples_mask, 'exclusion_reason'] = f'Sample has <= {het_samples}% heterozygous SNPs' + psc.loc[bad_alt_hom_samples_mask, 'exclusion_reason'] = f'Sample has <= {alt_hom_samples}% homozygous alternative SNPs' + psc.loc[bad_missing_samples_mask, 'exclusion_reason'] = f'Sample has >= {missing_samples}% missing SNPs' bad_samples = psc.loc[(bad_alt_hom_samples_mask | bad_het_samples_mask | bad_missing_samples_mask), ['sample_id', 'missing_share', 'alt_hom_share', 'het_samples_share', 'exclusion_reason']] @@ -54,12 +56,10 @@ samples_only.loc[:, ['fid', 'iid']].to_csv(bad_samples_path, sep='\t', header=None, index=False) bad_samples.to_csv(report_path, sep='\t') - logging.info(f'We have total of {psc.shape[0]} samples') - logging.info(f'{bad_missing_samples_mask.sum()} samples have >10% missing share') - logging.info(f'{bad_alt_hom_samples_mask.sum()} samples have < 1% homozygous alternative variants') - logging.info(f'{bad_het_samples_mask.sum()} samples have < 5% heterozygous variants') + log = f'We have total of {psc.shape[0]} samples\n' \ + f'{bad_missing_samples_mask.sum()} samples have >= {missing_samples}% missing share\n' \ + f'{bad_alt_hom_samples_mask.sum()} samples have <= {alt_hom_samples}% homozygous alternative variants\n' \ + f'{bad_het_samples_mask.sum()} samples have <= {het_samples}% heterozygous variants' - print(f'We have total of {psc.shape[0]} samples') - print(f'{bad_missing_samples_mask.sum()} samples have >10% missing share') - print(f'{bad_alt_hom_samples_mask.sum()} samples have < 1% homozygous alternative variants') - print(f'{bad_het_samples_mask.sum()} samples have < 5% heterozygous variants') + logging.info(log) + print(log) From ef7c44c3b28b453dd6bc042231bef9177e8fdc8c Mon Sep 17 00:00:00 2001 From: Jahysama Date: Thu, 5 May 2022 17:50:10 +0300 Subject: [PATCH 092/129] fixed empty batches bug --- rules/filter.smk | 36 ++++++++++---------- rules/preprocessing.smk | 59 +++++++++++++++++++++++++-------- scripts/plink_filter.py | 31 +++++++++++++++++ workflows/preprocess2/Snakefile | 3 +- 4 files changed, 96 insertions(+), 33 deletions(-) create mode 100644 scripts/plink_filter.py diff --git a/rules/filter.smk b/rules/filter.smk index c1a07528..e6df4cd7 100644 --- a/rules/filter.smk +++ b/rules/filter.smk @@ -9,13 +9,12 @@ rule vcf_stats: conda: '../envs/bcftools.yaml' shell: - ''' + """ bcftools query --list-samples {input.vcf} > {params.samples} bcftools stats -S {params.samples} {input.vcf} > {output.stats} # PSC means per-sample counts cat {output.stats} | grep '^PSC' > {output.psc} - ''' - + """ rule select_bad_samples: input: @@ -25,7 +24,10 @@ rule select_bad_samples: report='results/{batch}_bad_samples_report.tsv' log: 'logs/vcf/{batch}_select_bad_samples.log' params: - samples='vcf/{batch}_merged_lifted.vcf.samples' + samples='vcf/{batch}_merged_lifted.vcf.samples', + missing_samples = config['missing_samples'], + alt_hom_samples = config['alt_hom_samples'], + het_samples = config['het_samples'] conda: '../envs/evaluation.yaml' script: @@ -44,16 +46,14 @@ rule plink_filter: '../envs/plink.yaml' params: input = '{batch}_merged', - out = '{batch}_merged_filter' + out = '{batch}_merged_filter', + batch = '{batch}' log: 'logs/plink/{batch}_plink_filter.log' benchmark: 'benchmarks/plink/{batch}_plink_filter.txt' - shell: - ''' - plink --vcf {input.vcf} --freqx --out plink/{params.out} - plink --vcf {input.vcf} --remove {input.bad_samples} --make-bed --keep-allele-order --out plink/{params.out} |& tee {log} - ''' + script: + '../scripts/plink_filter.py' rule pre_imputation_check: @@ -62,10 +62,10 @@ rule pre_imputation_check: params: SITE_1000GENOME output: - 'plink/{batch}_merged_filter.bim.chr', - 'plink/{batch}_merged_filter.bim.pos', + temp('plink/{batch}_merged_filter.bim.chr'), + temp('plink/{batch}_merged_filter.bim.pos'), 'plink/{batch}_merged_filter.bim.force_allele', - 'plink/{batch}_merged_filter.bim.flip' + temp('plink/{batch}_merged_filter.bim.flip') log: 'logs/plink/{batch}_pre_imputation_check.log' benchmark: @@ -73,7 +73,6 @@ rule pre_imputation_check: script: '../scripts/pre_imputation_check.py' - rule plink_clean_up: input: 'plink/{batch}_merged_filter.bim.chr', @@ -97,7 +96,7 @@ rule plink_clean_up: benchmark: 'benchmarks/plink/{batch}_plink_clean_up.txt' shell: - ''' + """ # remove dublicates cut -f 2 {params.input}.bim | sort | uniq -d > plink/{wildcards.batch}_snp.dups plink --bfile {params.input} --exclude plink/{wildcards.batch}_snp.dups --make-bed --out plink/{wildcards.batch}_merged_filter_dub |& tee -a {log} @@ -111,8 +110,7 @@ rule plink_clean_up: rm plink/{wildcards.batch}_merged_extracted.* rm plink/{wildcards.batch}_merged_flipped.* rm plink/{wildcards.batch}_merged_chroped.* - ''' - + """ rule prepare_vcf: input: @@ -137,7 +135,7 @@ rule prepare_vcf: benchmark: 'benchmarks/plink/{batch}_prepare_vcf.txt' shell: - ''' + """ plink --bfile {params.input} --a1-allele plink/{wildcards.batch}_merged_filter.bim.force_allele --make-bed --out plink/{wildcards.batch}_merged_mapped_alleled |& tee -a {log.plink} plink --bfile plink/{wildcards.batch}_merged_mapped_alleled --keep-allele-order --output-chr M --export vcf bgz --out vcf/{wildcards.batch}_merged_mapped_clean |& tee -a {log.vcf} mkdir vcf/temp_{wildcards.batch} @@ -147,4 +145,4 @@ rule prepare_vcf: bcftools view {output.temp_vcf} --regions 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22 -O z -o {output.vcf} bcftools norm --check-ref e -f {GRCH37_FASTA} vcf/{wildcards.batch}_merged_mapped_sorted.vcf.gz -O u -o /dev/null |& tee -a {log.vcf} bcftools index -f {output.vcf} | tee -a {log.vcf} - ''' + """ diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index b4ccf89b..8a10267e 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -1,5 +1,10 @@ NUM_BATCHES = config['num_batches'] BATCHES = list(range(1,int(NUM_BATCHES) + 1)) +with open('pass_batches.list', 'w') as list: + for b in BATCHES: + list.write(f"batch{b}\n") + + if NUM_BATCHES > 1: rule get_lists: @@ -84,7 +89,6 @@ rule recode_vcf: do echo "chr$i $i" >> chr_name_conv.txt done - bcftools annotate --rename-chrs chr_name_conv.txt {input.vcf} | bcftools view -m2 -M2 -v snps -t "^X,Y,XY,MT" -O z -o {output.vcf} ''' @@ -158,7 +162,7 @@ else: vcf_output = 'preprocessed/data.vcf.gz' vcf_input = 'phase/batch1_merged_phased.vcf.gz' - rule copy_imputation: + checkpoint copy_imputation: input: vcf=vcf_input output: @@ -170,7 +174,7 @@ else: if NUM_BATCHES > 1: - rule convert_mapped_to_plink: + checkpoint convert_mapped_to_plink: input: vcf='preprocessed/{batch}_data.vcf.gz' output: @@ -222,11 +226,18 @@ if NUM_BATCHES > 1: bcftools index -f {input.batches_vcf} ''' + def get_merge_vcf_input(wildcards): + with open('pass_batches.list', 'r') as list: + batches_left = [] + for line in list: + batches_left.append(line.strip('\n')) + index = ['preprocessed/{s}_data.vcf.gz.csi'.format(s=batch) for batch in batches_left] + vcf = ['preprocessed/{s}_data.vcf.gz'.format(s=batch) for batch in batches_left] + return index + vcf rule merge_vcf: input: - batches_vcf_index=expand('preprocessed/batch{s}_data.vcf.gz.csi',s=BATCHES), - batches_vcf=expand('preprocessed/batch{s}_data.vcf.gz',s=BATCHES) + get_merge_vcf_input output: vcf='preprocessed/data.vcf.gz' threads: @@ -238,21 +249,38 @@ if NUM_BATCHES > 1: '../envs/bcftools.yaml' shell: ''' - bcftools merge --threads {threads} --merge id {input.batches_vcf} -O z -o {output.vcf} + rm complete_vcf_list.txt || true + for FILE in {input} + do + if [[ $FILE == *.gz ]] + then + echo $FILE >> complete_vcf_list.txt + fi + done + bcftools merge --threads {threads} --file-list complete_vcf_list.txt --force-samples -O z -o {output.vcf} + rm complete_vcf_list.txt ''' + def get_merge_bed_input(wildcards): + with open('pass_batches.list', 'r') as list: + batches_left = [] + for line in list: + batches_left.append(line.strip('\n')) + bim = ['preprocessed/{s}_data_mapped.bim'.format(s=batch) for batch in batches_left] + bed = ['preprocessed/{s}_data.bed'.format(s=batch) for batch in batches_left] + fam = ['preprocessed/{s}_data.fam'.format(s=batch) for batch in batches_left] + return bed + bim + fam + rule merge_bed: input: - batches_bim_mapped=expand('preprocessed/batch{s}_data_mapped.bim',s=BATCHES), - batches_bed=expand('preprocessed/batch{s}_data.bed',s=BATCHES), - batches_fam=expand('preprocessed/batch{s}_data.fam',s=BATCHES) + get_merge_bed_input output: bed='preprocessed/data.bed', fam='preprocessed/data.fam', bim_mapped='preprocessed/data_mapped.bim' - params: - seg=expand('preprocessed/batch{s}_data',s=BATCHES) + threads: + workflow.cores conda: '../envs/plink.yaml' shell: @@ -263,13 +291,18 @@ if NUM_BATCHES > 1: mv "$file" "$new" done - for file in {params.seg} + rm files_list.txt || true + for file in {input} do - echo "$file.bed $file.bim $file.fam" >> files_list.txt + if [[ $file == *.fam ]] + then + echo ${{file%.*}} >> files_list.txt + fi done plink --merge-list files_list.txt --make-bed --out preprocessed/data mv preprocessed/data.bim preprocessed/data_mapped.bim + rm files_list.txt ''' diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py new file mode 100644 index 00000000..2653e791 --- /dev/null +++ b/scripts/plink_filter.py @@ -0,0 +1,31 @@ +import subprocess +import logging + +if __name__ == '__main__': + + vcf= snakemake.input['vcf'] + bad_samples = snakemake.input['bad_samples'] + out = snakemake.params['out'] + batch = snakemake.params['batch'] + logging.basicConfig(filename=snakemake.log[0], level=logging.DEBUG, format='%(levelname)s:%(asctime)s %(message)s') + + p_freqx = subprocess.Popen(f"plink --vcf {vcf} --freqx --out plink/{out}", shell=True, + stderr=subprocess.PIPE, stdout=subprocess.PIPE) + p_remove = subprocess.Popen( + f"plink --vcf {vcf} --remove {bad_samples} --make-bed --keep-allele-order --out plink/{out}", + shell=True, stderr=subprocess.PIPE, stdout=subprocess.PIPE) + + stdout_freqx, stderr_freqx = p_freqx.communicate() + stdout_remove, stderr_remove = p_remove.communicate() + + logging.info(f'{stdout_remove}\n{stdout_freqx}\n{stderr_remove}\n{stderr_freqx}'.decode('utf-8')) + + if p_remove.returncode != 0 or p_freqx.returncode != 0: + with open("pass_batches.list", "r") as list: + lines = list.readlines() + with open("pass_batches.list", "w") as list: + for line in lines: + if line.strip("\n") != f"{batch}": + list.write(line) + else: + print(f"removed {line}!") diff --git a/workflows/preprocess2/Snakefile b/workflows/preprocess2/Snakefile index 4f46b84f..09cb2286 100644 --- a/workflows/preprocess2/Snakefile +++ b/workflows/preprocess2/Snakefile @@ -36,7 +36,8 @@ rule all: vcf="preprocessed/data.vcf.gz", bed="preprocessed/data.bed", fam="preprocessed/data.fam", - fam_mapped="preprocessed/data_mapped.bim" + bim_mapped="preprocessed/data_mapped.bim", + bim="preprocessed/data.bim" # rules.report_benchmark_summary.output From 27c1ebc4bd66512837f6c45a9f33978f5caf4d80 Mon Sep 17 00:00:00 2001 From: Misha Lebedev <43742053+josephkott@users.noreply.github.com> Date: Thu, 12 May 2022 12:37:42 +0300 Subject: [PATCH 093/129] [GRAPE-115] Add simulation metrics to file (#62) --- scripts/evaluate.py | 28 +++++++++++++++++++--------- workflows/pedsim/Snakefile | 11 ++++++----- workflows/weight/Snakefile | 14 ++++++-------- 3 files changed, 31 insertions(+), 22 deletions(-) diff --git a/scripts/evaluate.py b/scripts/evaluate.py index 88a68599..f1af0f3b 100644 --- a/scripts/evaluate.py +++ b/scripts/evaluate.py @@ -113,7 +113,7 @@ def draw_pedigree(pedigree: nx.DiGraph, pedigree_plot_name: str): plt.close() -def interval_precision_recall(kinship, inferred, clients, source, plot_name): +def get_interval_precision_recall_metrics(kinship, inferred, clients, source): iterator = itertools.combinations(clients, 2) true_positives = {degree: 0 for degree in range(1, 15)} @@ -167,10 +167,13 @@ def interval_precision_recall(kinship, inferred, clients, source, plot_name): data['Precision'].append(precision) data['Recall'].append(recall) - df = pd.DataFrame.from_dict(data) - df.set_index('True Degree').plot.bar() + return pd.DataFrame.from_dict(data) + + +def plot_interval_precision_recall_metrics(metrics, plot_name): + metrics.set_index('True Degree').plot.bar() logging.info('Precision-Recall DataFrame:') - logging.info(df) + logging.info(metrics) if not plot_name: plt.show() else: @@ -179,9 +182,11 @@ def interval_precision_recall(kinship, inferred, clients, source, plot_name): plt.close() -def interval_evaluate(result, fam, plot_name, pr_plot_name, conf_matrix_plot_name, output_path, - only_client=False, source='ersa', pedigree_plot_name=None, dist_plot_name=None, - po_fs_plot_name=None): +def interval_evaluate( + result, fam, plot_name, pr_plot_name, conf_matrix_plot_name, output_path, metrics_filename, + only_client=False, source='ersa', pedigree_plot_name=None, dist_plot_name=None, + po_fs_plot_name=None +): iids, pedigree = read_pedigree(fn=fam) if pedigree_plot_name is not None: draw_pedigree(pedigree, pedigree_plot_name) @@ -235,8 +240,13 @@ def interval_evaluate(result, fam, plot_name, pr_plot_name, conf_matrix_plot_nam print() compare(total, correct, plot_name) - interval_precision_recall(kinship, inferred, clients, source, pr_plot_name) + metrics = get_interval_precision_recall_metrics(kinship, inferred, clients, source) + # Save Precision / Recall metrics to file + metrics.to_csv(metrics_filename, sep='\t', header=True, index=False) + + # Make plots + plot_interval_precision_recall_metrics(metrics, pr_plot_name) plot_confusion_matrix(confusion_matrix, conf_matrix_plot_name) kinship_frame = kinship_to_dataframe(kinship) @@ -347,8 +357,8 @@ def draw_po_fs(merged, plot_name): snakemake.output['pr'], snakemake.output['conf_matrix'], snakemake.output['updated_rel'], + snakemake.output['metrics'], only_client=True, source=source, pedigree_plot_name=snakemake.output['pedigree_plot'], po_fs_plot_name=po_fs_plot_name) - diff --git a/workflows/pedsim/Snakefile b/workflows/pedsim/Snakefile index 30a6d4b0..3809b267 100644 --- a/workflows/pedsim/Snakefile +++ b/workflows/pedsim/Snakefile @@ -141,11 +141,12 @@ rule evaluate_accuracy: rel='results/relatives.tsv', fam=rules.postprocess.output['fam'] output: - accuracy='results/accuracy.png', - pr='results/precision_recall.png', - conf_matrix='results/confusion_matrix.png', - updated_rel='results/updated_relatives.tsv', - pedigree_plot='results/pedigree_plot.png' + accuracy = 'results/accuracy.png', + pr = 'results/precision_recall.png', + conf_matrix = 'results/confusion_matrix.png', + updated_rel = 'results/updated_relatives.tsv', + pedigree_plot = 'results/pedigree_plot.png', + metrics = 'results/metrics.tsv' params: source='both', po_fs_plot='results/po_fs_plot.png' if flow == 'ibis' else None diff --git a/workflows/weight/Snakefile b/workflows/weight/Snakefile index b6845501..7c60c5fe 100644 --- a/workflows/weight/Snakefile +++ b/workflows/weight/Snakefile @@ -1,11 +1,9 @@ -""" -This workflow performs computation of the weight mask based on results of IBD segments detection with IBIS. -""" +# This workflow performs computation of the weight mask based on results of IBD segments detection with IBIS. import os -configfile: "config.yaml" +configfile: 'config.yaml' IBIS_OUTPUT_FOLDER = 'ibis' @@ -39,11 +37,11 @@ rule ibis_ibd_segment_detection: mL = config['ibis_seg_len'], mT = config['ibis_min_snp'] shell: - """ + ''' ibis {input.bed} {input.bim} {input.fam} \ -t {threads} -mt {params.mT} -mL {params.mL} -ibd2 -mL2 3 -hbd \ -f {IBIS_OUTPUT_PREFIX} |& tee -a {log} - """ + ''' SNAKEFILE_FOLDER = os.path.dirname(workflow.snakefile) @@ -57,9 +55,9 @@ rule compute_weight_mask: mask = os.path.join(WEIGHT_MASK_FOLDER, 'mask.json'), plot = os.path.join(WEIGHT_MASK_FOLDER, 'mask.png') shell: - """ + ''' python {input.script} \ --ibd-segments-file {input.ibd} \ --output-mask-file {output.mask} \ --output-mask-plot {output.plot} - """ + ''' From 1ccf9d87ee16bb2355acfccc8bdf618c43fa5efc Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 13:40:36 +0300 Subject: [PATCH 094/129] " -> ' Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 642cc274..af72b035 100644 --- a/launcher.py +++ b/launcher.py @@ -241,7 +241,7 @@ def get_parser_args(): ) parser.add_argument( - "--missing-samples", + '--missing-samples', default=15.0, type=float, help="Percentage of missing SNPs in a sample above or equal which it is filtered out.") From ca8ac4059518b2868f8b5fc7a6dd1d8e4a631911 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 13:41:15 +0300 Subject: [PATCH 095/129] " -> ' Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index af72b035..762709f9 100644 --- a/launcher.py +++ b/launcher.py @@ -247,7 +247,7 @@ def get_parser_args(): help="Percentage of missing SNPs in a sample above or equal which it is filtered out.") parser.add_argument( - "--alt-hom-samples", + '--alt-hom-samples', default=1.0, type=float, help="Percentage of homozygous alternative SNPs in a sample below or equal which it is filtered out.") From 22b57dce33ff515bad54839396be2c423f9fdbc9 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 13:41:29 +0300 Subject: [PATCH 096/129] Update scripts/select_bad_samples.py Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- scripts/select_bad_samples.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/select_bad_samples.py b/scripts/select_bad_samples.py index afe4b040..db16427e 100644 --- a/scripts/select_bad_samples.py +++ b/scripts/select_bad_samples.py @@ -36,7 +36,7 @@ psc.loc[:, 'alt_hom_share'] = psc.nNonRefHom / psc.nNonMissing psc.loc[:, 'het_samples_share'] = psc.nHets / psc.nNonMissing - bad_missing_samples_mask = (psc.missing_share >= missing_samples/100) | (psc.nMissing + psc.nNonMissing == 0) + bad_missing_samples_mask = (psc.missing_share >= missing_samples / 100) | (psc.nMissing + psc.nNonMissing == 0) bad_alt_hom_samples_mask = (psc.alt_hom_share <= alt_hom_samples/100) | (psc.nNonMissing == 0) From 10e3b4763dc9fa7adc84a8c523ba0a039f8a2aff Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 13:41:44 +0300 Subject: [PATCH 097/129] " -> ' Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 762709f9..a23d3406 100644 --- a/launcher.py +++ b/launcher.py @@ -253,7 +253,7 @@ def get_parser_args(): help="Percentage of homozygous alternative SNPs in a sample below or equal which it is filtered out.") parser.add_argument( - "--het-samples", + '--het-samples', default=5.0, type=float, help="Percentage of heterozygous SNPs in a sample below or equal which it is filtered out.") From 8b2dbd8722696267a61b3a2103095e76812894ab Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 13:42:54 +0300 Subject: [PATCH 098/129] updtaed command description Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index a23d3406..9aa04634 100644 --- a/launcher.py +++ b/launcher.py @@ -244,7 +244,7 @@ def get_parser_args(): '--missing-samples', default=15.0, type=float, - help="Percentage of missing SNPs in a sample above or equal which it is filtered out.") + help='Upper bound of missing SNPs (%). Samples with higher values are removed from the relatedness detection analysis.') parser.add_argument( '--alt-hom-samples', From 486465840bf098d24bd8844498837010a4fce387 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 13:45:19 +0300 Subject: [PATCH 099/129] added spaces --- scripts/select_bad_samples.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/scripts/select_bad_samples.py b/scripts/select_bad_samples.py index db16427e..96b6dfde 100644 --- a/scripts/select_bad_samples.py +++ b/scripts/select_bad_samples.py @@ -38,9 +38,9 @@ bad_missing_samples_mask = (psc.missing_share >= missing_samples / 100) | (psc.nMissing + psc.nNonMissing == 0) - bad_alt_hom_samples_mask = (psc.alt_hom_share <= alt_hom_samples/100) | (psc.nNonMissing == 0) + bad_alt_hom_samples_mask = (psc.alt_hom_share <= alt_hom_samples / 100) | (psc.nNonMissing == 0) - bad_het_samples_mask = (psc.het_samples_share <= het_samples/100) | (psc.nNonMissing == 0) + bad_het_samples_mask = (psc.het_samples_share <= het_samples / 100) | (psc.nNonMissing == 0) psc.loc[bad_het_samples_mask, 'exclusion_reason'] = f'Sample has <= {het_samples}% heterozygous SNPs' psc.loc[bad_alt_hom_samples_mask, 'exclusion_reason'] = f'Sample has <= {alt_hom_samples}% homozygous alternative SNPs' From d34b873622612b99084c2c8567eb389a19a6111b Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 13:46:33 +0300 Subject: [PATCH 100/129] updtaed command description Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 9aa04634..85aba250 100644 --- a/launcher.py +++ b/launcher.py @@ -256,7 +256,7 @@ def get_parser_args(): '--het-samples', default=5.0, type=float, - help="Percentage of heterozygous SNPs in a sample below or equal which it is filtered out.") + help='Lower bound of heterozygous SNPs (%). Samples with lower values are removed from the relatedness detection analysis.') args = parser.parse_args() From 3cba6f4fe5dd32126c90e58fa9b4956d5b6f3218 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 13:46:58 +0300 Subject: [PATCH 101/129] updtaed command description Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 85aba250..58395bd6 100644 --- a/launcher.py +++ b/launcher.py @@ -250,7 +250,7 @@ def get_parser_args(): '--alt-hom-samples', default=1.0, type=float, - help="Percentage of homozygous alternative SNPs in a sample below or equal which it is filtered out.") + help='Lower bound of homozygous alternative SNPs (%). Samples with lower values are removed from the relatedness detection analysis.') parser.add_argument( '--het-samples', From 628d709a6a6576fcf8928e1827519f13db56ed1f Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 15:27:36 +0300 Subject: [PATCH 102/129] added keepgoing flag to snakemake --- launcher.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 9e4b1935..edec42ae 100644 --- a/launcher.py +++ b/launcher.py @@ -411,7 +411,8 @@ def copy_input(input_dir, working_dir, samples_file): until=[args.until] if args.until is not None else [], use_conda=True, conda_prefix=args.conda_prefix, - envvars=['CONDA_ENVS_PATH', 'CONDA_PKGS_DIRS'] + envvars=['CONDA_ENVS_PATH', 'CONDA_PKGS_DIRS'], + keepgoing=True ): raise ValueError("Pipeline failed see Snakemake error message for details") From 88b3147246be2244d72a5361c00955e68c91c733 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 15:28:47 +0300 Subject: [PATCH 103/129] removed keepgoing flag from snakemake --- launcher.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/launcher.py b/launcher.py index 58395bd6..d5995db0 100644 --- a/launcher.py +++ b/launcher.py @@ -436,8 +436,7 @@ def copy_input(input_dir, working_dir, samples_file): until=[args.until] if args.until is not None else [], use_conda=True, conda_prefix=args.conda_prefix, - envvars=['CONDA_ENVS_PATH', 'CONDA_PKGS_DIRS'], - keepgoing=True + envvars=['CONDA_ENVS_PATH', 'CONDA_PKGS_DIRS'] ): raise ValueError("Pipeline failed see Snakemake error message for details") From 216fa20a753d7b7dcc505ebac5f8349ea52c4356 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 20:33:09 +0300 Subject: [PATCH 104/129] " -> ' Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- rules/preprocessing.smk | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rules/preprocessing.smk b/rules/preprocessing.smk index 8a10267e..e1244aee 100644 --- a/rules/preprocessing.smk +++ b/rules/preprocessing.smk @@ -2,7 +2,7 @@ NUM_BATCHES = config['num_batches'] BATCHES = list(range(1,int(NUM_BATCHES) + 1)) with open('pass_batches.list', 'w') as list: for b in BATCHES: - list.write(f"batch{b}\n") + list.write(f'batch{b}\n') From c27fd1fb83cf5af6c2f872dff97f75f6d3714c9d Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 20:33:37 +0300 Subject: [PATCH 105/129] added spaces Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- scripts/plink_filter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 2653e791..698d77e1 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -3,7 +3,7 @@ if __name__ == '__main__': - vcf= snakemake.input['vcf'] + vcf = snakemake.input['vcf'] bad_samples = snakemake.input['bad_samples'] out = snakemake.params['out'] batch = snakemake.params['batch'] From e5ba76d06472085b372d38854ac46fbc21169c77 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 20:39:57 +0300 Subject: [PATCH 106/129] " -> ' Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- scripts/plink_filter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 698d77e1..507fadea 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -21,7 +21,7 @@ logging.info(f'{stdout_remove}\n{stdout_freqx}\n{stderr_remove}\n{stderr_freqx}'.decode('utf-8')) if p_remove.returncode != 0 or p_freqx.returncode != 0: - with open("pass_batches.list", "r") as list: + with open('pass_batches.list', 'r') as list: lines = list.readlines() with open("pass_batches.list", "w") as list: for line in lines: From db31279a4dc16c157f7557c94ffb2b9c4daf5a93 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 20:40:04 +0300 Subject: [PATCH 107/129] " -> ' Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- scripts/plink_filter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 507fadea..607d2cb1 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -23,7 +23,7 @@ if p_remove.returncode != 0 or p_freqx.returncode != 0: with open('pass_batches.list', 'r') as list: lines = list.readlines() - with open("pass_batches.list", "w") as list: + with open('pass_batches.list', 'w') as list: for line in lines: if line.strip("\n") != f"{batch}": list.write(line) From f9ee34faf0b285f93026cdb2ee510a1d3aefb9ab Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 21:08:37 +0300 Subject: [PATCH 108/129] made script look better, changed Popen to run --- scripts/plink_filter.py | 31 ++++++++++++++++++++----------- 1 file changed, 20 insertions(+), 11 deletions(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 607d2cb1..dfa9293f 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -7,25 +7,34 @@ bad_samples = snakemake.input['bad_samples'] out = snakemake.params['out'] batch = snakemake.params['batch'] - logging.basicConfig(filename=snakemake.log[0], level=logging.DEBUG, format='%(levelname)s:%(asctime)s %(message)s') - p_freqx = subprocess.Popen(f"plink --vcf {vcf} --freqx --out plink/{out}", shell=True, - stderr=subprocess.PIPE, stdout=subprocess.PIPE) - p_remove = subprocess.Popen( - f"plink --vcf {vcf} --remove {bad_samples} --make-bed --keep-allele-order --out plink/{out}", - shell=True, stderr=subprocess.PIPE, stdout=subprocess.PIPE) + logging.basicConfig(filename=snakemake.log[0], + level=logging.DEBUG, + format='%(levelname)s:%(asctime)s %(message)s') - stdout_freqx, stderr_freqx = p_freqx.communicate() - stdout_remove, stderr_remove = p_remove.communicate() + p_freqx = subprocess.run(f'plink --vcf {vcf} --freqx --out plink/{out}', + shell=True, + capture_output=True) - logging.info(f'{stdout_remove}\n{stdout_freqx}\n{stderr_remove}\n{stderr_freqx}'.decode('utf-8')) + p_remove = subprocess.run(f'plink --vcf {vcf} --remove {bad_samples} ' + f'--make-bed --keep-allele-order --out plink/{out}', + shell=True, + capture_output=True) + + stdout_freqx = p_freqx.stdout.decode() + stderr_freqx = p_freqx.stderr.decode() + stdout_remove = p_remove.stderr.decode() + stderr_remove = p_remove.stdout.decode() + + logging.info(f'{stdout_remove}\n{stdout_freqx}' + f'\n{stderr_remove}\n{stderr_freqx}'.decode('utf-8')) if p_remove.returncode != 0 or p_freqx.returncode != 0: with open('pass_batches.list', 'r') as list: lines = list.readlines() with open('pass_batches.list', 'w') as list: for line in lines: - if line.strip("\n") != f"{batch}": + if line.strip('\n') != f'{batch}': list.write(line) else: - print(f"removed {line}!") + print(f'removed {line}!') From 4696dbc040747df49af6b3cf12f437e056d1722a Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Thu, 12 May 2022 21:12:39 +0300 Subject: [PATCH 109/129] removed extra batch var parsing --- scripts/plink_filter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index dfa9293f..ed7bc412 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -34,7 +34,7 @@ lines = list.readlines() with open('pass_batches.list', 'w') as list: for line in lines: - if line.strip('\n') != f'{batch}': + if line.strip('\n') != batch: list.write(line) else: print(f'removed {line}!') From 4bc5699ef97319fcdec5fd2731ed439418b7914a Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 13 May 2022 10:29:34 +0300 Subject: [PATCH 110/129] fixed batch removing trigger --- scripts/plink_filter.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index ed7bc412..9c93d6c1 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -7,6 +7,7 @@ bad_samples = snakemake.input['bad_samples'] out = snakemake.params['out'] batch = snakemake.params['batch'] + log = snakemake.log logging.basicConfig(filename=snakemake.log[0], level=logging.DEBUG, @@ -25,16 +26,19 @@ stderr_freqx = p_freqx.stderr.decode() stdout_remove = p_remove.stderr.decode() stderr_remove = p_remove.stdout.decode() + empty_batch_err = 'Error: No people remaining after --remove.' logging.info(f'{stdout_remove}\n{stdout_freqx}' f'\n{stderr_remove}\n{stderr_freqx}'.decode('utf-8')) - if p_remove.returncode != 0 or p_freqx.returncode != 0: + if empty_batch_err in stderr_remove: with open('pass_batches.list', 'r') as list: lines = list.readlines() with open('pass_batches.list', 'w') as list: for line in lines: - if line.strip('\n') != batch: + if line.strip('\n') != f'{batch}': list.write(line) else: - print(f'removed {line}!') + print(f'Removed {line}!') + else: + raise Error(f"Rule plink_filter for batch{batch} failed with error! See {log} for details.") From 3c5bf4d04d9a69585c1e0dd6c689b673886bcda9 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 13 May 2022 10:37:00 +0300 Subject: [PATCH 111/129] fixed else if logic --- scripts/plink_filter.py | 23 ++++++++++++----------- 1 file changed, 12 insertions(+), 11 deletions(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 9c93d6c1..04cfe99a 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -31,14 +31,15 @@ logging.info(f'{stdout_remove}\n{stdout_freqx}' f'\n{stderr_remove}\n{stderr_freqx}'.decode('utf-8')) - if empty_batch_err in stderr_remove: - with open('pass_batches.list', 'r') as list: - lines = list.readlines() - with open('pass_batches.list', 'w') as list: - for line in lines: - if line.strip('\n') != f'{batch}': - list.write(line) - else: - print(f'Removed {line}!') - else: - raise Error(f"Rule plink_filter for batch{batch} failed with error! See {log} for details.") + if p_remove.returncode != 0 or p_freqx.returncode != 0: + if empty_batch_err in stderr_remove: + with open('pass_batches.list', 'r') as list: + lines = list.readlines() + with open('pass_batches.list', 'w') as list: + for line in lines: + if line.strip('\n') != f'{batch}': + list.write(line) + else: + print(f'removed {line}!') + else: + raise Error(f"Rule plink_filter for batch{batch} failed with error! See {log} for details.") From bea62973787acb844bcf478e2998f2cf47f1f1dd Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 13 May 2022 10:42:21 +0300 Subject: [PATCH 112/129] fixed log path --- scripts/plink_filter.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 04cfe99a..75a6f93e 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -7,9 +7,9 @@ bad_samples = snakemake.input['bad_samples'] out = snakemake.params['out'] batch = snakemake.params['batch'] - log = snakemake.log + log = snakemake.log[0] - logging.basicConfig(filename=snakemake.log[0], + logging.basicConfig(filename=log, level=logging.DEBUG, format='%(levelname)s:%(asctime)s %(message)s') From 01bdbd498ac060f6bb92d9890e8366d31c4851f8 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 13 May 2022 10:51:48 +0300 Subject: [PATCH 113/129] f'{batch}' to batch --- scripts/plink_filter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 75a6f93e..35a36964 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -37,7 +37,7 @@ lines = list.readlines() with open('pass_batches.list', 'w') as list: for line in lines: - if line.strip('\n') != f'{batch}': + if line.strip('\n') != batch: list.write(line) else: print(f'removed {line}!') From 2b6501da1a09033697b0990f30cc9f27a737f3ab Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Fri, 13 May 2022 10:58:58 +0300 Subject: [PATCH 114/129] " -> ' Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- scripts/plink_filter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 35a36964..054779a4 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -42,4 +42,4 @@ else: print(f'removed {line}!') else: - raise Error(f"Rule plink_filter for batch{batch} failed with error! See {log} for details.") + raise Error(f'Rule plink_filter for batch{batch} failed with error! See {log} for details.') From b3e15995e9ab11eabda2d8f9a4a2df2efc468518 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Fri, 13 May 2022 12:31:14 +0300 Subject: [PATCH 115/129] delete steps results and motes --- test-cases/aadr.md | 75 +--------------------------------------------- 1 file changed, 1 insertion(+), 74 deletions(-) diff --git a/test-cases/aadr.md b/test-cases/aadr.md index f9be82de..dc1a7a38 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -25,18 +25,9 @@ Go to aadr ```bash -c0d /media/data/aadr +cd /media/data/aadr ``` -#### Test result - - -#### Status - -Success - -#### Notes - ### Test Step № 2 Download dataset with the command @@ -45,16 +36,6 @@ Download dataset with the command wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar ``` -#### Test result - -Dataset is downloaded. - -#### Status - -Success - -#### Notes - ### Test Step № 3 Unpack dataset with the command @@ -63,15 +44,6 @@ Unpack dataset with the command tar -xvf v50.0_1240K_public.tar ``` -#### Test result - -Dataset is unpacked. - -#### Status - -Success - -#### Notes ### Test Step № 4 @@ -81,17 +53,6 @@ install converter from packed ancestry map format to plink ped with the command conda install -c bioconda eigensoft ``` -#### Test result - -Converter installed - - - -#### Status - -Success - -#### Notes ### Test Step № 5 @@ -101,15 +62,6 @@ Convert to plink ped format with the command convertf -p par.PACKEDANCESTRYMAP.PED ``` -#### Test result - - - -#### Status - -Success - -#### Notes ### Test Step № 6 @@ -120,15 +72,6 @@ Convert to vcf format with the command plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr ``` -#### Test result - - -#### Status - -Success - -#### Notes - ### Test Step № 7 Remove underscores from sample `ids` @@ -138,14 +81,6 @@ bcftools query --list-samples aadr.vcf.gz > aadr.samples bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz ``` -#### Test result - - -#### Status - -Success - -#### Notes ### Test Step № 8 @@ -155,14 +90,6 @@ Run preprocessing docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run ``` -#### Test result - - -#### Status - -Success - -#### Notes ### Test Step № 9 From 5300a143843e3f51b8ecab97e6f558a47fe7b940 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Fri, 13 May 2022 12:32:52 +0300 Subject: [PATCH 116/129] delete steps results and motes --- test-cases/khazar.md | 36 ------------------------------------ 1 file changed, 36 deletions(-) diff --git a/test-cases/khazar.md b/test-cases/khazar.md index 67a8f194..b4456e2d 100644 --- a/test-cases/khazar.md +++ b/test-cases/khazar.md @@ -29,15 +29,6 @@ Download data with the command wget https://evolbio.ut.ee/khazar/new_data_in_paper.{bed,bim,fam} ``` -#### Test result - -Data is downloaded - -#### Status - -Success - -#### Notes ### Test Step № 2 @@ -47,15 +38,6 @@ replace ***_ in*** ids with **-**, because otherwise plink fails ***in*** our pr sed -i 's/_/-/g' new_data_in_paper.fam ``` -#### Test result - - -#### Status - -Success - -#### Notes - ### Test Step № 3 convert data to vcf.gz @@ -64,15 +46,6 @@ convert data to vcf.gz plink --bfile new_data_in_paper --recode vcf-iid bgz --out /media/data/khazar/khazar314 ``` -#### Test result - -a file in the `vcf.gz` format appeared in the folder `/media/data/khazar/khazar314` - -#### Status - -Success - -#### Notes ### Test Step № 4 @@ -82,15 +55,6 @@ run preprocessing docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --vcf-file /media/data/khazar/khazar314.vcf.gz --assembly hg37 --real-run ``` -#### Test result - - -#### Status - -Success - -#### Notes - ### Test Step № 5 run relationship inference From 1be1cc71de6db081f13cdf85b09b1e92bb213871 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Mon, 16 May 2022 10:37:10 +0300 Subject: [PATCH 117/129] minor changes in error detection --- scripts/plink_filter.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/scripts/plink_filter.py b/scripts/plink_filter.py index 054779a4..e40440f3 100644 --- a/scripts/plink_filter.py +++ b/scripts/plink_filter.py @@ -24,22 +24,22 @@ stdout_freqx = p_freqx.stdout.decode() stderr_freqx = p_freqx.stderr.decode() - stdout_remove = p_remove.stderr.decode() - stderr_remove = p_remove.stdout.decode() - empty_batch_err = 'Error: No people remaining after --remove.' + stderr_remove = p_remove.stderr.decode() + stdout_remove = p_remove.stdout.decode() + empty_batch_err_code = 11 - logging.info(f'{stdout_remove}\n{stdout_freqx}' - f'\n{stderr_remove}\n{stderr_freqx}'.decode('utf-8')) + logging.info(f'\nSTDOUT:\n{stdout_remove}\n{stdout_freqx}' + f'\nSTDERR:\n{stderr_remove}\n{stderr_freqx}') if p_remove.returncode != 0 or p_freqx.returncode != 0: - if empty_batch_err in stderr_remove: + if p_remove.returncode == empty_batch_err_code: with open('pass_batches.list', 'r') as list: lines = list.readlines() with open('pass_batches.list', 'w') as list: for line in lines: - if line.strip('\n') != batch: + if line.strip('\n') != f'{batch}': list.write(line) else: - print(f'removed {line}!') + print(f'Removed {line}!') else: - raise Error(f'Rule plink_filter for batch{batch} failed with error! See {log} for details.') + raise Error(f"Rule plink_filter for batch{batch} failed with error! See {log} for details.") From 58e1257f5104b84ff59221dc9585d4a022340803 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Mon, 16 May 2022 20:45:37 +0300 Subject: [PATCH 118/129] added --seed flag --- launcher.py | 10 +++++ workflows/pedsim/Snakefile | 88 +++++++++++++++++++++----------------- 2 files changed, 58 insertions(+), 40 deletions(-) diff --git a/launcher.py b/launcher.py index 58395bd6..39256646 100644 --- a/launcher.py +++ b/launcher.py @@ -4,6 +4,8 @@ import argparse import shutil import os +from random import randint + from inspect import getsourcefile from weight.ibd_segments_weigher import IBDSegmentsWeigher @@ -258,6 +260,12 @@ def get_parser_args(): type=float, help='Lower bound of heterozygous SNPs (%). Samples with lower values are removed from the relatedness detection analysis.') + parser.add_argument( + '--seed', + default=randint(0, 10**7), + type=int, + help='Pedsim pedigree structures simulation integer seed. Seed is random by default.') + args = parser.parse_args() valid_commands = [ @@ -416,6 +424,8 @@ def copy_input(input_dir, working_dir, samples_file): config_dict['alt_hom_samples'] = args.alt_hom_samples config_dict['het_samples'] = args.het_samples + config_dict['seed'] = args.seed + if args.weight_mask: config_dict['weight_mask'] = os.path.join(args.directory, args.weight_mask) config_dict['ersa_r'] = IBDSegmentsWeigher.from_json_mask_file(config_dict['weight_mask']) \ diff --git a/workflows/pedsim/Snakefile b/workflows/pedsim/Snakefile index 3809b267..3fe1267a 100644 --- a/workflows/pedsim/Snakefile +++ b/workflows/pedsim/Snakefile @@ -1,20 +1,20 @@ from os.path import join -flow = config["flow"] +flow = config['flow'] is_client = False -use_simulated_ibd = config["use_simulated_ibd"] if "use_simulated_ibd" in config else False +use_simulated_ibd = config['use_simulated_ibd'] if 'use_simulated_ibd' in config else False -REF_DIR = config["ref_dir"] -GRCH37_FASTA = join(REF_DIR, config["reference"]["GRCh37_fasta"]["file"]) -GENETIC_MAP = join(REF_DIR, config["reference"]["GENETIC_MAP"]["file"]) -GENETIC_MAP_GRCH37 = join(REF_DIR, config["reference"]["genetic_map_GRCh37"]["file"]) -REF_VCF = join(REF_DIR, config["reference"]["vcfRef"]["file"]) -REF_HAPS = join(REF_DIR, config["reference"]["refHaps"]["file"]) -LIFT_CHAIN = join(REF_DIR, config["reference"]["lift_chain"]["file"]) -CMMAP = join(REF_DIR, config["reference"]["cmmap"]["file"]) -SITE_1000GENOME = join(REF_DIR, config["reference"]["SITE_1000GENOME"]["file"]) -AFFYMETRIX_CHIP = join(REF_DIR, config["reference"]["affymetrix_chip"]["file"]) -PEDSIM_MAP = join(REF_DIR, config["reference"]["pedsim_map"]["file"]) +REF_DIR = config['ref_dir'] +GRCH37_FASTA = join(REF_DIR, config['reference']['GRCh37_fasta']['file']) +GENETIC_MAP = join(REF_DIR, config['reference']['GENETIC_MAP']['file']) +GENETIC_MAP_GRCH37 = join(REF_DIR, config['reference']['genetic_map_GRCh37']['file']) +REF_VCF = join(REF_DIR, config['reference']['vcfRef']['file']) +REF_HAPS = join(REF_DIR, config['reference']['refHaps']['file']) +LIFT_CHAIN = join(REF_DIR, config['reference']['lift_chain']['file']) +CMMAP = join(REF_DIR, config['reference']['cmmap']['file']) +SITE_1000GENOME = join(REF_DIR, config['reference']['SITE_1000GENOME']['file']) +AFFYMETRIX_CHIP = join(REF_DIR, config['reference']['affymetrix_chip']['file']) +PEDSIM_MAP = join(REF_DIR, config['reference']['pedsim_map']['file']) SAMPLES = [str(s) for s in range(10)] @@ -26,12 +26,13 @@ assembly = config['assembly'] need_phase = config['phase'] need_imputation = config['impute'] need_remove_imputation = config['remove_imputation'] +simulation_seed = config['seed'] _IDEAL_LARGE_MEM_GB = 20 # if available, return the ideal pretty-large amount for most jobs (20GB) def _mem_gb_for_ram_hungry_jobs(): - return min(_IDEAL_LARGE_MEM_GB, config["mem_gb"]) + return min(_IDEAL_LARGE_MEM_GB, config['mem_gb']) #CHIP_DATA_LINK = 'ftp://ftp.1000genomes.ebi.ac.uk/vol1/ftp/release/20130502/supporting/hd_genotype_chip/ALL.chip.omni_broad_sanger_combined.20140818.snps.genotypes.vcf.gz' @@ -39,32 +40,33 @@ def _mem_gb_for_ram_hungry_jobs(): rule all: input: - "results/relatives.tsv", - "results/accuracy.png" + 'results/relatives.tsv', + 'results/accuracy.png' rule intersect: input: hd_genotype_chip=AFFYMETRIX_CHIP, vcfRef=REF_VCF - output: "pedsim/phased/chr{chrom}.phased.vcf.gz" - conda: "../../envs/bcftools.yaml" + output: 'pedsim/phased/chr{chrom}.phased.vcf.gz' + conda: '../../envs/bcftools.yaml' shell: """ - bcftools isec -n=2 -w1 -r {wildcards.chrom} -O z -o {output} {input.vcfRef} {input.hd_genotype_chip} + bcftools isec -n=2 -w1 -r {wildcards.chrom} \ + -O z -o {output} {input.vcfRef} {input.hd_genotype_chip} """ rule merge_background: input: - data=expand("pedsim/phased/chr{chrom}.phased.vcf.gz", chrom=CHROMOSOMES), + data=expand('pedsim/phased/chr{chrom}.phased.vcf.gz', chrom=CHROMOSOMES), eu=config['sim_samples_file'] output: - "pedsim/phased/background.vcf.gz" + 'pedsim/phased/background.vcf.gz' params: - list="pedsim/phased/phased.merge.list" + list='pedsim/phased/phased.merge.list' conda: - "../../envs/bcftools.yaml" + '../../envs/bcftools.yaml' shell: """ # for now just skip empty files @@ -77,7 +79,8 @@ rule merge_background: continue fi done - bcftools concat -f {params.list} | bcftools view --force-samples --samples-file {input.eu} -O z -o {output} + bcftools concat -f {params.list} | \ + bcftools view --force-samples --samples-file {input.eu} -O z -o {output} """ @@ -92,28 +95,32 @@ rule simulate: seg='pedsim/simulated/data.seg', fam='pedsim/simulated/data-everyone.fam' params: - prefix='pedsim/simulated/data' + prefix='pedsim/simulated/data', + seed=simulation_seed conda: - "../../envs/ped-sim.yaml" + '../../envs/ped-sim.yaml' shell: """ - pedsim -d {input._def} -m {input._map} -i {input.bg} -o {params.prefix} --intf {input.intf} --fam + pedsim -d {input._def} -m {input._map} -i {input.bg} \ + -o {params.prefix} --intf {input.intf} --fam --seed {params.seed} """ + rule shuffle_phase: input: vcf=rules.simulate.output.vcf - output: vcf="pedsim/simulated/data_shuffled.vcf.gz", - plink=temp(expand("plink/data_shuffled.{ext}", ext=PLINK_FORMATS)) + output: vcf='pedsim/simulated/data_shuffled.vcf.gz', + plink=temp(expand('plink/data_shuffled.{ext}', ext=PLINK_FORMATS)) params: - plink="plink/data_shuffled", - vcf="pedsim/simulated/data_shuffled" - conda: "../../envs/plink.yaml" + plink='plink/data_shuffled', + vcf='pedsim/simulated/data_shuffled' + conda: '../../envs/plink.yaml' shell: """ plink --vcf {input.vcf} --make-bed --out {params.plink} plink --bfile {params.plink} --export vcf bgz --out {params.vcf} """ + rule postprocess: input: vcf=rules.shuffle_phase.output.vcf, @@ -123,18 +130,19 @@ rule postprocess: vcf='input.vcf.gz', fam='pedsim/simulated/reheaded_data.fam' conda: - "../../envs/postprocess.yaml" + '../../envs/postprocess.yaml' script: - "../../scripts/postprocess.py" + '../../scripts/postprocess.py' -include: "../../rules/preprocessing.smk" +include: '../../rules/preprocessing.smk' if flow == 'ibis': - include: "../../rules/relatives_ibis.smk" + include: '../../rules/relatives_ibis.smk' elif flow == 'ibis-king': - include: "../../rules/relatives_ibis_king.smk" + include: '../../rules/relatives_ibis_king.smk' elif flow == 'germline-king': - include: "../../rules/relatives.smk" + include: '../../rules/relatives.smk' + rule evaluate_accuracy: input: @@ -151,8 +159,8 @@ rule evaluate_accuracy: source='both', po_fs_plot='results/po_fs_plot.png' if flow == 'ibis' else None log: - "logs/evaluation/accuracy.log" + 'logs/evaluation/accuracy.log' conda: - "../../envs/evaluation.yaml" + '../../envs/evaluation.yaml' script: '../../scripts/evaluate.py' From da7a5405b6b30987362252ce731ed94a019d3b6c Mon Sep 17 00:00:00 2001 From: Jahysama Date: Tue, 17 May 2022 10:39:16 +0300 Subject: [PATCH 119/129] edited last test case, added seeds --- test_cases.md | 21 +++++++++++++++++---- 1 file changed, 17 insertions(+), 4 deletions(-) diff --git a/test_cases.md b/test_cases.md index a2d984f7..f6b0fa05 100644 --- a/test_cases.md +++ b/test_cases.md @@ -10,7 +10,7 @@ It takes roughly an hour. **Command:** ```console -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --seed 42 --real-run ``` **Desired result:** @@ -27,7 +27,7 @@ It takes roughly an hour. **Command:** ```console -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis-king --assembly hg37 --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis-king --assembly hg37 --seed 42 --real-run ``` **Desired result:** @@ -72,6 +72,17 @@ We need to be sure that GRAPE is working well with big datasets. We chose 10K da Dataset is taken from Allen Ancient DNA Resource: https://reich.hms.harvard.edu/allen-ancient-dna-resource-aadr-downloadable-genotypes-present-day-and-ancient-dna-data. It has 10379 unique individuals (6442 ancient, 3937 present-day) with 1,233,013 SNPs. +**par.PACKEDANCESTRYMAP.PED:** +```console +genotypename: v50.0_1240k_public.geno +snpname: v50.0_1240k_public.snp +indivname: v50.0_1240k_public.ind +outputformat: PED +genotypeoutname: v50.0_1240k_public.ped +snpoutname: v50.0_1240k_public.pedsnp +indivoutname: v50.0_1240k_public.pedind +``` + **Command:** ```console @@ -85,6 +96,7 @@ tar -xvf v50.0_1240K_public.tar # install converter from packed ancestry map format to plink ped conda install -c bioconda eigensoft +#sudo apt install eigensoft # convert to plink ped format convertf -p par.PACKEDANCESTRYMAP.PED @@ -94,10 +106,11 @@ plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT # remove underscores from sample ids bcftools query --list-samples aadr.vcf.gz > aadr.samples -bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz +cat aadr.samples | while read line; do echo "${line//_}" >> aadr_clean.samples; done +bcftools reheader aadr.vcf.gz -s aadr_clean.samples | bcftools view -O z -o aadr.reheaded.vcf.gz # run preprocessing -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --het-samples 0.0 --real-run # run relationship inference docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run From d8042120420a93e8d4e93c5257d1a25cc0868a0a Mon Sep 17 00:00:00 2001 From: Jahysama Date: Tue, 17 May 2022 16:11:48 +0300 Subject: [PATCH 120/129] updated test cases --- test-cases/aadr.md | 34 ++++++++++--- test-cases/ibis.md | 5 +- test-cases/king.md | 5 +- test_cases.md | 121 --------------------------------------------- 4 files changed, 36 insertions(+), 129 deletions(-) delete mode 100644 test_cases.md diff --git a/test-cases/aadr.md b/test-cases/aadr.md index dc1a7a38..3ee96dd5 100644 --- a/test-cases/aadr.md +++ b/test-cases/aadr.md @@ -47,12 +47,15 @@ tar -xvf v50.0_1240K_public.tar ### Test Step № 4 -install converter from packed ancestry map format to plink ped with the command +Install converter from packed ancestry map format to plink ped with the command ```bash conda install -c bioconda eigensoft ``` - +or +```bash +sudo apt install eigensoft +``` ### Test Step № 5 @@ -62,6 +65,17 @@ Convert to plink ped format with the command convertf -p par.PACKEDANCESTRYMAP.PED ``` +par.PACKEDANCESTRYMAP.PED: +```bash +genotypename: v50.0_1240k_public.geno +snpname: v50.0_1240k_public.snp +indivname: v50.0_1240k_public.ind +outputformat: PED +genotypeoutname: v50.0_1240k_public.ped +snpoutname: v50.0_1240k_public.pedsnp +indivoutname: v50.0_1240k_public.pedind +``` + ### Test Step № 6 @@ -69,7 +83,8 @@ convertf -p par.PACKEDANCESTRYMAP.PED Convert to vcf format with the command ```bash -plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr +plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp \ +--alleleACGT --recode vcf-iid bgz --out aadr ``` ### Test Step № 7 @@ -78,7 +93,8 @@ Remove underscores from sample `ids` ```bash bcftools query --list-samples aadr.vcf.gz > aadr.samples -bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.reheaded.vcf.gz +cat aadr.samples | while read line; do echo "${line//_}" >> aadr_clean.samples; done +bcftools reheader aadr.vcf.gz -s aadr_clean.samples | bcftools view -O z -o aadr.reheaded.vcf.gz ``` @@ -87,7 +103,11 @@ bcftools reheader aadr.vcf.gz -s aadr.samples | bcftools view -O z -o aadr.rehea Run preprocessing ```bash -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ + genx_relatives:latest launcher.py preprocess \ + --ref-directory /media/ref --cores 8 --directory /media/data/aadr \ + --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 \ + --het-samples 0.0 --real-run ``` @@ -96,7 +116,9 @@ docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localti Run relationship inference ```bash -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ + genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 \ + --directory /media/runs/aadr --flow ibis --real-run ``` #### Test result diff --git a/test-cases/ibis.md b/test-cases/ibis.md index cf752aa1..86a63344 100644 --- a/test-cases/ibis.md +++ b/test-cases/ibis.md @@ -24,7 +24,10 @@ Enter command in console ```bash -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ + genx_relatives:latest launcher.py simulate \ + --ref-directory /media/ref --cores 8 --directory /media/data \ + --flow ibis --assembly hg37 --seed 42 --real-run ``` #### Test result diff --git a/test-cases/king.md b/test-cases/king.md index 0cf9ed79..a21b2008 100644 --- a/test-cases/king.md +++ b/test-cases/king.md @@ -25,7 +25,10 @@ Enter command in console ```bash -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis-king --assembly hg37 --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ + genx_relatives:latest launcher.py simulate \ + --ref-directory /media/ref --cores 8 --directory /media/data \ + --flow ibis-king --assembly hg37 --seed 42 --real-run ``` #### Test result diff --git a/test_cases.md b/test_cases.md deleted file mode 100644 index f6b0fa05..00000000 --- a/test_cases.md +++ /dev/null @@ -1,121 +0,0 @@ -# List of test cases - -### Accuracy check via simulation: IBIS workflow - -**Description:** - -We are checking accuracy of IBIS workflow with `simulate` command. -It takes roughly an hour. - -**Command:** - -```console -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis --assembly hg37 --seed 42 --real-run -``` - -**Desired result:** - -Recall of almost 100\% for the first 3 degrees, around 95\% for 4-6 degrees, and better than 0\% for 7-9 degrees. - -### Accuracy check via simulation: KING workflow - -**Description:** - -We are checking accuracy of IBIS+KING workflow with `simulate` command and option `--flow ibis-king`. -It takes roughly an hour. - -**Command:** - -```console -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py simulate --ref-directory /media/ref --cores 8 --directory /media/data --flow ibis-king --assembly hg37 --seed 42 --real-run -``` - -**Desired result:** - -Recall of almost 100\% for the first 3 degrees, around 95\% for 4-6 degrees, and better than 0\% for 7-9 degrees. - -### Khazar Dataset - -**Description:** - -We are checking how GRAPE performs on the dataset with 314 samples with 350K SNPs in hg37 assembly. -We perform preprocessing and search for SNPs. - -**Command:** - -```console -# download data -wget https://evolbio.ut.ee/khazar/new_data_in_paper.{bed,bim,fam} - -# replace _ in ids with -, because otherwise plink fails in our preprocessing -sed -i 's/_/-/g' new_data_in_paper.fam - -# convert data to vcf.gz -plink --bfile new_data_in_paper --recode vcf-iid bgz --out /media/data/khazar/khazar314 - -# run preprocessing -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --vcf-file /media/data/khazar/khazar314.vcf.gz --assembly hg37 --real-run - -# run relationship inference -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --flow ibis --real-run -``` - -**Desired result:** - -`result.csv` file with approximately 56 relatives. - -### Performance test on 10K AADR dataset of IBIS workflow - -**Description:** - -We need to be sure that GRAPE is working well with big datasets. We chose 10K dataset, because testing on 100K takes too long. -Dataset is taken from Allen Ancient DNA Resource: https://reich.hms.harvard.edu/allen-ancient-dna-resource-aadr-downloadable-genotypes-present-day-and-ancient-dna-data. -It has 10379 unique individuals (6442 ancient, 3937 present-day) with 1,233,013 SNPs. - -**par.PACKEDANCESTRYMAP.PED:** -```console -genotypename: v50.0_1240k_public.geno -snpname: v50.0_1240k_public.snp -indivname: v50.0_1240k_public.ind -outputformat: PED -genotypeoutname: v50.0_1240k_public.ped -snpoutname: v50.0_1240k_public.pedsnp -indivoutname: v50.0_1240k_public.pedind -``` - -**Command:** - -```console -cd /media/data/aadr - -# download dataset -wget https://reichdata.hms.harvard.edu/pub/datasets/amh_repo/curated_releases/V50/V50.0/SHARE/public.dir/v50.0_1240K_public.tar - -# unpack dataset -tar -xvf v50.0_1240K_public.tar - -# install converter from packed ancestry map format to plink ped -conda install -c bioconda eigensoft -#sudo apt install eigensoft - -# convert to plink ped format -convertf -p par.PACKEDANCESTRYMAP.PED - -# convert to vcf format -plink --ped v50.0_1240k_public.ped --map v50.0_1240k_public.pedsnp --alleleACGT --recode vcf-iid bgz --out aadr - -# remove underscores from sample ids -bcftools query --list-samples aadr.vcf.gz > aadr.samples -cat aadr.samples | while read line; do echo "${line//_}" >> aadr_clean.samples; done -bcftools reheader aadr.vcf.gz -s aadr_clean.samples | bcftools view -O z -o aadr.reheaded.vcf.gz - -# run preprocessing -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/data/aadr --vcf-file /media/data/aadr/aadr.reheaded.vcf.gz --assembly hg37 --het-samples 0.0 --real-run - -# run relationship inference -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/aadr --flow ibis --real-run -``` - -**Desired result:** - -`result.csv` file with no relatives between ancient samples and modern samples. Also, the running time of `preprocess` and `find` command. From 058142c1d1e19b8a85b1c94871a6ac82be278fd7 Mon Sep 17 00:00:00 2001 From: Jahysama Date: Tue, 17 May 2022 16:15:31 +0300 Subject: [PATCH 121/129] edited khazar test case --- test-cases/khazar.md | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/test-cases/khazar.md b/test-cases/khazar.md index b4456e2d..3fd26cb8 100644 --- a/test-cases/khazar.md +++ b/test-cases/khazar.md @@ -52,7 +52,10 @@ plink --bfile new_data_in_paper --recode vcf-iid bgz --out /media/data/khazar/kh run preprocessing ```bash -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py preprocess --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --vcf-file /media/data/khazar/khazar314.vcf.gz --assembly hg37 --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ + genx_relatives:latest launcher.py preprocess \ + --ref-directory /media/ref --cores 8 --directory /media/runs/khazar \ + --vcf-file /media/data/khazar/khazar314.vcf.gz --assembly hg37 --real-run ``` ### Test Step № 5 @@ -60,7 +63,10 @@ docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localti run relationship inference ```bash -docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro genx_relatives:latest launcher.py find --ref-directory /media/ref --cores 8 --directory /media/runs/khazar --flow ibis --real-run +docker run --rm --privileged -it -v /media:/media -v /etc/localtime:/etc/localtime:ro \ + genx_relatives:latest launcher.py find \ + --ref-directory /media/ref --cores 8 --directory /media/runs/khazar \ + --flow ibis --real-run ``` #### Test result From 5e63f04d82dd763d6289070ccaaf8157b1113042 Mon Sep 17 00:00:00 2001 From: kosar <52824960+Jahysama@users.noreply.github.com> Date: Tue, 17 May 2022 16:25:07 +0300 Subject: [PATCH 122/129] edited -seed description --- launcher.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/launcher.py b/launcher.py index 39256646..ad9dbb5d 100644 --- a/launcher.py +++ b/launcher.py @@ -264,7 +264,7 @@ def get_parser_args(): '--seed', default=randint(0, 10**7), type=int, - help='Pedsim pedigree structures simulation integer seed. Seed is random by default.') + help='Random seed for Ped-sim pedigree simulation. The default value is randomly generated.') args = parser.parse_args() From 94889c536c8ec786d4146b384e154090572cc5aa Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Wed, 18 May 2022 15:17:45 +0300 Subject: [PATCH 123/129] add file --- CHANGELOG.md | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 CHANGELOG.md diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 00000000..9c854f74 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,23 @@ +# Changelog + +## [v1.6] - 2022-05-20 + +### Added + +- New workflow for simulation of a big relatives dataset (~500k samples) was added. It's available via `simbig` command of the pipeline launcher. +- Support multiple cores for the preprocessing (`preprocess`) workflow. +- IBD segments weighting feature was added, see `compute-weight-mask` workflow and `--weight-mask` parameter of the pipeline launcher. +- Several options for better control of the samples filtering were added: `--missing-samples`, `--alt-hom-samples`, `--het-samples`. +- Random seed parameter was added for the Ped-sim simulation. + +### Changed + +- GRAPE flows were renamed in the pipeline launcnher: `ibis_king` -> `ibis-king`, `germline -> germline-king`. +- `readme.md` and the GRAPE scheme were updated and actualized. +- Singularity support was removed in favour of conda environments. +- Code refactoring and clean up. + +### Fixed + +- Fix `germline-king` simulation flow. +- Fix `java command not found` during the `reference` workflow evaluation. From 104985c860f82af3157d530e2762a9c16f35e038 Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Wed, 18 May 2022 15:18:29 +0300 Subject: [PATCH 124/129] add 1.5.2 version release info --- CHANGELOG.md | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 9c854f74..2af0d639 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -21,3 +21,15 @@ - Fix `germline-king` simulation flow. - Fix `java command not found` during the `reference` workflow evaluation. + +## [v1.5.2] - 2021-12-24 + +### Added + +With `--flow ibis_king` grape now calculates IBD1 and IBD2 shares from KING data for the 0-3 degrees. + +### Fixed + +- Fixed a bug with parsing ERSA output for large datasets. +- Fixed a bug with setting every values for some rows in relatives.tsv to 2. +- Fixed `total_seg_len` and `total_seg_len_ibd2` calculation. Now `total_seg_len` corresponds to only ibd1 segments. From 37187d3303337e115c05311cbb45dbb2acc146cd Mon Sep 17 00:00:00 2001 From: TechWriter81 Date: Wed, 18 May 2022 15:24:27 +0300 Subject: [PATCH 125/129] add previous releases info --- CHANGELOG.md | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 2af0d639..1187a1e1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -33,3 +33,35 @@ With `--flow ibis_king` grape now calculates IBD1 and IBD2 shares from KING data - Fixed a bug with parsing ERSA output for large datasets. - Fixed a bug with setting every values for some rows in relatives.tsv to 2. - Fixed `total_seg_len` and `total_seg_len_ibd2` calculation. Now `total_seg_len` corresponds to only ibd1 segments. + +## [v1.5.1] - 2021-12-13 + +### Fixed + +- Bundle downloading hotfix. +- File verification hotfix for reference workflow. + +## [v1.5] - 2021-12-01 + +### Changed + +- Removed singularity from all workflows. +- Many intermediate files are now temporary. This significantly reduces working folder size. + +### Fixed + +- Fixed removal of duplicate SNPs. +- ERSA-only workflow now correctly detects duplicates or monozygotic twins. + +## Dockstore Release - 2021-09-28 + +### Added + +- Dockstore support +- Small and full bundle reference downloading from azure + +### Changed + +- ERSA can handle 100k samples. +- Preprocessing saves phasing information in vcf input. +- MAF filter is now consistent across different inputs. From 173862e6391fb7436d9bff0b009f1de83b08a0ef Mon Sep 17 00:00:00 2001 From: TechWriter81 <103496054+TechWriter81@users.noreply.github.com> Date: Wed, 18 May 2022 15:33:05 +0300 Subject: [PATCH 126/129] Update CHANGELOG.md Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 1187a1e1..079679b4 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -19,7 +19,7 @@ ### Fixed -- Fix `germline-king` simulation flow. +- Fixed `germline-king` simulation flow. - Fix `java command not found` during the `reference` workflow evaluation. ## [v1.5.2] - 2021-12-24 From 00850b8511937feee1111757f284238bc2fb9ec6 Mon Sep 17 00:00:00 2001 From: TechWriter81 <103496054+TechWriter81@users.noreply.github.com> Date: Wed, 18 May 2022 15:33:19 +0300 Subject: [PATCH 127/129] Update CHANGELOG.md Co-authored-by: Misha Lebedev <43742053+josephkott@users.noreply.github.com> --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 079679b4..1c5dda98 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -20,7 +20,7 @@ ### Fixed - Fixed `germline-king` simulation flow. -- Fix `java command not found` during the `reference` workflow evaluation. +- Fixed `java command not found` during the `reference` workflow evaluation. ## [v1.5.2] - 2021-12-24 From 33d02f6b6fc97988bae60a0415d7d777219a43cc Mon Sep 17 00:00:00 2001 From: Ubuntu Date: Wed, 18 May 2022 15:45:21 +0000 Subject: [PATCH 128/129] change default num_batches value in config.yaml file --- config.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/config.yaml b/config.yaml index b172162b..fd4742e4 100644 --- a/config.yaml +++ b/config.yaml @@ -5,7 +5,7 @@ ibis_min_snp: 500 zero_seg_count: 0.5 zero_seg_len: 5.0 alpha: 0.01 -num_batches: 10 +num_batches: 1 samples_file: samples.tsv vcf_file: vcf/merged.vcf.gz use_simulated_ibd: False From 18186236189cba48eb9a7f1c376d1cfa2d80d10e Mon Sep 17 00:00:00 2001 From: Misha Lebedev Date: Thu, 19 May 2022 15:34:11 +0000 Subject: [PATCH 129/129] fix typo in chhangelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 1c5dda98..bbe0f7c4 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,7 +12,7 @@ ### Changed -- GRAPE flows were renamed in the pipeline launcnher: `ibis_king` -> `ibis-king`, `germline -> germline-king`. +- GRAPE flows were renamed in the pipeline launcnher: `ibis_king` -> `ibis-king`, `germline` -> `germline-king`. - `readme.md` and the GRAPE scheme were updated and actualized. - Singularity support was removed in favour of conda environments. - Code refactoring and clean up.

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