From 08dcc2c53c3927a1b57a68a1ae316a671ebf1238 Mon Sep 17 00:00:00 2001 From: jinhzhou <136213734+jinhzhou@users.noreply.github.com> Date: Tue, 6 Aug 2024 21:55:48 +0000 Subject: [PATCH] Generating dsDNA with sticky ends (Example provided) (#111) Update generate-sa.py to support generation of dsDNA with sticky ends and add an example to show its functionalities --- .gitignore | 1 + .../README.md | 92 ++++++ .../STICKY_ENDS_dsDNA_CIRCULARIZATION/ext.dat | 35 +++ .../final_struct.png | Bin 0 -> 165047 bytes .../initial_struct.png | Bin 0 -> 161200 bytes .../STICKY_ENDS_dsDNA_CIRCULARIZATION/input | 34 +++ .../sticky_sequence.txt | 1 + .../visualization.ipynb | 98 +++++++ utils/generate-sa.py | 263 +++++++++++++----- 9 files changed, 458 insertions(+), 66 deletions(-) create mode 100644 examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/README.md create mode 100644 examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/ext.dat create mode 100644 examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/final_struct.png create mode 100644 examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/initial_struct.png create mode 100644 examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/input create mode 100644 examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/sticky_sequence.txt create mode 100644 examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/visualization.ipynb diff --git a/.gitignore b/.gitignore index ee12dc18f..e8e8ffa22 100644 --- a/.gitignore +++ b/.gitignore @@ -36,6 +36,7 @@ build/ pybuild/ cuda/ docs/oxpy/doctrees +venv/ test/**/*energy*.dat test/**/last_conf.dat diff --git a/examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/README.md b/examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/README.md new file mode 100644 index 000000000..bfb267ee2 --- /dev/null +++ b/examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/README.md @@ -0,0 +1,92 @@ +# Linear dsDNA with sticky ends + +Author: Jinhuang Zhou +Last update: Aug 2024 + +The config and topology files are in the "classic" format. + +## Purpose + +This example seeks to demonstrate the generation and circularization of a linear dsDNA with sticky ends. + +We define a linear dsDNA with sticky ends as a linear dsDNA with two overhanging sequences on either ends (for a visual explanation, take a look at initial_struct.png). + +This example uses the external force called mutual traps to facilitate faster circularization (the mutual traps file is called ext.dat). To read more on external forces and mutual traps, head to the official documentation page: (https://lorenzo-rovigatti.github.io/oxDNA/forces.html) + +Other than the seed and print_conf_interval options found in the input file, the rest of the simulation input options are the exact same as the simulation input options found in the CIR_ASSEMBLY example (note the lack of refresh_vel and log_file; they were deleted in this input file since it was not used in the CIR_ASSEMBLY input file). + +*Note: Circularization did not occur even with mutual traps likely because the length of the dsDNA with sticky ends (35 bp) is too short. + +## How to generate a linear dsDNA with sticky ends + +First create a .txt file. In this example, we chose to name the file sticky_sequence.txt. + +The format of sticky sequences is: + + STICKY 4 TTTTGGGGGGGGGGGGGGGGGGGGAGCTGCAGTCC AAAA + +Format: STICKY length_of_sticky_overhang complete_first_strand_seq sec_overhang_seq + +The first strand in the above example is TTTTGGGGGGGGGGGGGGGGGGGGAGCTGCAGTCC. + +The sticky end sequence of the first strand is TTTT. + +The sticky end sequence of the second strand is AAAA. + +The keyword STICKY denotes that the following sequence in the same line will be a sticky sequence. + +The number after STICKY denotes the length of the sticky end. + +In the above example, the sticky ends are TTTT and AAAA (they must match). In this example the length is 4. + +It is important to note that the sticky ends do not have to be complementary. + +The code will automatically generate the complementary sequences making up the second strand after the "sticky end" of the first strand. In the above example, the code will automatically generate the complementary sequence to GGGGGGGGGGGGGGGGGGGGAGCTGCAGTCC. The complementary sequence makes up the second strand. The user should not type the complementary sequence that make up the second strand. + +## Generate and Run Instructions + +To generate your own intial configuration, the initial positions, orientation, and etc of each nucleotide in the model, write the following in the terminal: + +```../../utils/generate-sa.py 40. sequences``` + +*Note: Format: path/to/generate-sa.py side_length_of_model_box path/to/sequences_file +*Note: Make sure you are in the STICKY_ENDS_dsDNA_CIRCULARIZATION directory. +*Note: ../../utils/generate-sa.py simply means the path to the generate-sa.py file +*Note: the 40 specifies the side length of the box in the model. + +Running the above command will generate generated.dat, generated.dat.pyidx, and generated.top files. + +Read more on those files here: https://lorenzo-rovigatti.github.io/oxDNA/configurations.html#configuration-file. + +To run the model using the provided input file, type the following into the command line: + +```../../build/bin/oxDNA ../../examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/input``` + +*Note: Format: path/to/oxDNA_executable path/to/input_file +*Note: Make sure the build path is correct +*Note: Make sure all dependencies are installed properly. + +## Outputs + +The simulation will output the following files: + +trajectory.dat - contains the information of the positions, orientations, and etc of all nucleotides in the simulation. It prints every 1e3 time steps as specified in the input file by the option print_conf_interval = 1e3. + +last_conf.dat - This file contains the information of the positions, orientations, and etc of all nucleotides at the last printed time step of the simulation. + +energy.dat - contains the information of the energy of the overall system. It prints every 1e3 time steps as specified in the input file by the option print_energy_every = 1e3. + +Since the original simulation was not run with a set seed, the output files ran by the user will be different than the output files provided in the example directory. + +## Visualization + +visualization.ipynb is a file that aids in visualizing the simulation. To see the initial configuration of the system. Simply run the first block of code (press the triangle button on the left). It will generate an interactive visualization in the white block below. Double click on a nucleotide to center it to the screen. + +*Note: Make sure generated.dat and generated.top exists before running the visualization code. + +The second block of code visualizes the final configuration of the system. Run it in the same way as the first block of code. + +*Note: Make sure generated.top and last_conf.dat exists in this example directory. + +initial_struct.png and final_png are in the examples directory for viewing pleasure. + diff --git a/examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/ext.dat b/examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/ext.dat new file mode 100644 index 000000000..37a4260ba --- /dev/null +++ b/examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/ext.dat @@ -0,0 +1,35 @@ +{ +type=mutual_trap +r0 = 1.2 +stiff = 0.5 +particle = 0 +ref_particle = 24 +PBC=0 +} + +{ +type=mutual_trap +r0 = 1.2 +stiff = 0.5 +particle = 24 +ref_particle = 0 +PBC=0 +} + +{ +type=mutual_trap +r0 = 1.2 +stiff = 0.5 +particle = 1 +ref_particle = 25 +PBC=0 +} + +{ +type=mutual_trap +r0 = 1.2 +stiff = 0.5 +particle = 25 +ref_particle = 1 +PBC=0 +} diff --git a/examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/final_struct.png b/examples/STICKY_ENDS_dsDNA_CIRCULARIZATION/final_struct.png new file mode 100644 index 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23.068 0.16388066 -0.48927938 0.85659139 -0.63667866 -0.71572691 -0.28701093\\n21.729 21.129 22.903 -0.30908964 -0.10412509 0.94531559 -0.63667866 -0.71572691 -0.28701093\\n21.694 20.595 22.953 -0.66463163 0.32058806 0.67489858 -0.63667866 -0.71572691 -0.28701093'], {type : 'text/plain'}));t_ext.push(\"dat\");frame.contentWindow.postMessage({message : 'iframe_drop',files: t_files, ext: t_ext, inbox_settings : ['None', 'None'] }, \"https://sulcgroup.github.io/oxdna-viewer/\");}" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "from oxDNA_analysis_tools.UTILS.RyeReader import describe, get_confs, inbox\n", + "from oxDNA_analysis_tools.UTILS.oxview import oxdna_conf, from_path\n", + "\n", + "#initial visualization\n", + "\n", + "#load and inbox\n", + "ti, di = describe(\"generated.top\", \"generated.dat\")\n", + "conf = inbox(get_confs(ti,di, 0,1)[0])\n", + "# display\n", + "obj = oxdna_conf(ti, conf, inbox_settings=[\"None\",\"None\"])" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "WARNING: The old topology format is depreciated and future tools may not support it. Please update to the new topology format for future simulations.\n" + ] + }, + { + "data": { + "text/html": [ + "" + ], + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "# post sim\n", + "\n", + "#load and inbox\n", + "ti, di = describe(\"generated.top\", \"last_conf.dat\")\n", + "conf = inbox(get_confs(ti,di, 0,1)[0])\n", + "# display\n", + "obj = oxdna_conf(ti, conf, inbox_settings=[\"None\",\"None\"])" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "venv", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/utils/generate-sa.py b/utils/generate-sa.py index 356321dba..5795551be 100755 --- a/utils/generate-sa.py +++ b/utils/generate-sa.py @@ -29,15 +29,14 @@ def partition(s, d): else: return s, "", "" + # every defined macro in model.h must be imported in this module def import_model_constants(): PI = np.pi model = os.path.join(os.path.dirname(__file__), "../src/model.h") f = open(model) for line in f.readlines(): - # line = line.strip().partition("//")[0].strip() line = (partition (line.strip (), "//")[0]).strip () - #macro = line.partition("#define ")[2].strip().split(" ", 1) macro = (partition (line, "#define ")[2]).strip().split(" ", 1) if len(macro) > 1: key, val = [x.strip() for x in macro] @@ -69,11 +68,15 @@ def import_model_constants(): newa1s = [] newa3s = [] + def add_strands (mynewpositions, mynewa1s, mynewa3s): + ''' + Populates positions, a1s, a3s, with values from their respective mynewpos, mynewa1s, + mynewa3s arrays + Ensures each nt doesn't overlap with any other upon generation + ''' overlap = False - #print len (mynewpositions), "@@@" - for i in range(len(positions)): p = positions[i] pa1 = a1s[i] @@ -89,7 +92,6 @@ def add_strands (mynewpositions, mynewa1s, mynewa3s): dr = p_pos_back - q_pos_back dr -= box * np.rint (dr / box) - #print RC2_BACK, np.dot (dr, dr) if np.dot(dr, dr) < RC2_BACK: overlap = True @@ -154,13 +156,15 @@ def get_rotation_matrix(axis, anglest): [olc*x*y+st*z, olc*y*y+ct, olc*y*z-st*x], [olc*x*z-st*y, olc*y*z+st*x, olc*z*z+ct]]) + class StrandGenerator (object): def generate(self, bp, sequence=None, start_pos=np.array([0, 0, 0]), dir=np.array([0, 0, 1]), perp=False, double=True, rot=0.): mynewpositions, mynewa1s, mynewa3s = [], [], [] - #assert (len (newpositions) == 0) - # we need a numpy array for these + start_pos = np.array(start_pos, dtype=float) + dir = np.array(dir, dtype=float) + if sequence == None: sequence = np.random.randint(0, 4, bp) elif len(sequence) != bp: @@ -184,29 +188,22 @@ def generate(self, bp, sequence=None, start_pos=np.array([0, 0, 0]), dir=np.arra v1 -= dir * (np.dot(dir, v1)) v1 /= np.sqrt(sum(v1*v1)) else: - v1 = perp; - + v1 = perp + # and we need to generate a rotational matrix R0 = get_rotation_matrix(dir, rot) #R = get_rotation_matrix(dir, np.deg2rad(35.9)) R = get_rotation_matrix(dir, [1, "bp"]) - #ns1 = base.Strand() - a1 = v1 a1 = np.dot (R0, a1) rb = np.array(start_pos) a3 = dir for i in range(bp): - #ns1.add_nucleotide(base.Nucleotide(rb - base.CM_CENTER_DS * a1, a1, a3, sequence[i])) rcdm = rb - CM_CENTER_DS * a1 mynewpositions.append (rcdm) mynewa1s.append(a1) mynewa3s.append(a3) - #print >> outfile, rcdm[0], rcdm[1], rcdm[2], - #print >> outfile, a1[0], a1[1], a1[2], - #print >> outfile, a3[0], a3[1], a3[2], - #print >> outfile, 0., 0., 0., 0., 0., 0. # v and L if i != bp-1: a1 = np.dot(R, a1) rb += a3 * BASE_BASE @@ -215,24 +212,104 @@ def generate(self, bp, sequence=None, start_pos=np.array([0, 0, 0]), dir=np.arra a1 = -a1 a3 = -dir R = R.transpose() - #ns2 = base.Strand() - for i in range(bp): - #ns2.add_nucleotide(base.Nucleotide(rb - base.CM_CENTER_DS * a1, a1, a3, sequence2[i])) + for _ in range(bp): rcdm = rb - CM_CENTER_DS * a1 mynewpositions.append (rcdm) mynewa1s.append (a1) mynewa3s.append (a3) - #print >> outfile, rcdm[0], rcdm[1], rcdm[2], - #print >> outfile, a1[0], a1[1], a1[2], - #print >> outfile, a3[0], a3[1], a3[2], - #print >> outfile, 0., 0., 0., 0., 0., 0. # v and L a1 = np.dot(R, a1) rb += a3 * BASE_BASE - #print "eccoce", len(mynewpositions) assert (len (mynewpositions) > 0) return [mynewpositions, mynewa1s, mynewa3s] + + + def generate_sticky(self, top_bp, bot_bp, bot_seq_start_nn, start_pos=np.array([0, 0, 0]), dir=np.array([0, 0, 1]), perp=False, rot=0.): + mynewpositions, mynewa1s, mynewa3s = [], [], [] + + start_pos = np.array(start_pos, dtype = float) + + dir = np.array(dir, dtype = float) + + # normal vector to the dir respect to top strand + dir_norm = np.sqrt(np.dot(dir, dir)) + if dir_norm < 1e-10: + print("STICKY: direction must be a valid vector, defaulting to (0,0,1)", file = sys.stderr) + dir = np.array([0,0,1]) + else: + dir /= dir_norm + + if perp is None or perp is False: + v1 = np.random.random_sample(3) + v1 -= dir * (np.dot(dir, v1)) + v1 /= np.sqrt(sum(v1*v1)) + else: + v1 = perp + + # rotational matrix + R0 = get_rotation_matrix(dir, rot) + R = get_rotation_matrix(dir, [1, "bp"]) + + a1 = v1 + a1 = np.dot(R0, a1) + rb = np.array(start_pos) + a3 = dir + + # generates the position of all nt for the top stand seq + for _ in range(top_bp): + rcdm = rb - (CM_CENTER_DS * a1) + mynewpositions.append(rcdm) + mynewa1s.append(a1) + mynewa3s.append(a3) + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + # adjusting the position such that we start at the end of the bottom strand seq's + # sticky end + for _ in range(int(bot_seq_start_nn) - 1): + rcdm = rb - (CM_CENTER_DS * a1) + a1 = np.dot(R, a1) + rb += a3 * BASE_BASE + + # reversing the direction of generation to meet anti-parallel condition + a1 = -a1 + a3 = -dir + R = R.transpose() + + # generates the position of all nt for the bottom strand seq + for _ in range(bot_bp): + rcdm = rb - CM_CENTER_DS * a1 + mynewpositions.append (rcdm) + mynewa1s.append (a1) + mynewa3s.append (a3) + a1 = np.dot(R, a1) + rb += a3 * (BASE_BASE) + + assert (len (mynewpositions) > 0) + + return [mynewpositions, mynewa1s, mynewa3s] + + +# helper function to avoid code repeition in the read_strands() function +def topo_file_helper(nt_count: int, strand_count: int, output_file, strand): + print(strand_count, strand[0], -1, nt_count + 1, file=output_file) + nt_count += 1 + for i in range (1, len(strand) - 1): + print(strand_count, strand[i], nt_count - 1, nt_count + 1, file=output_file) + nt_count += 1 + print(strand_count, strand[-1], nt_count - 1, -1, file=output_file) + nt_count += 1 + strand_count += 1 + return nt_count, strand_count + + +# helper function to avoid code repeition in the read_strands() function +def initial_strand_gen_randomizer(): + cdm = np.random.random_sample(3) * box + axis = np.random.random_sample(3) + axis /= np.sqrt(np.dot(axis, axis)) + return cdm, axis def read_strands(filename): @@ -241,6 +318,8 @@ def read_strands(filename): Reads a text file with the following format: - Each line contains the sequence for a single strand (A,C,T,G) - Lines begining in DOUBLE produce double stranded DNA + - Lines beginning in STICKY produce a dsDNA with sticky ends, sticky ends have the same length + - We define sticky end as the end strand of a linear dsDNA without its complementary strand Ex: Two ssDNA (single stranded DNA) ATATATA @@ -250,9 +329,20 @@ def read_strands(filename): DOUBLE AGGGCT CCTGTA + Ex: one sticky dsDNA + STICKY 4 TTTTGAGACACG AAAA + + The number after STICKY denotes the length of the sticky end + + In the above example, the sticky ends are TTTT and AAAA (they must match in length), they + do not have to be the same sequence + + The code will automatically generate the complementary sequences making up the second strand + after the "sticky end" of the first strand + + The first strand in the above example is TTTTGAGACACG + """ - # prendiamo le sequenze da un file; ogni riga uno strand; se e' un - # double strand, ci deve essere DOUBLE davanti try: infile = open (filename) @@ -278,6 +368,23 @@ def read_strands(filename): print("## Found duplex of %i bases" % (length), file=sys.stderr) nnucl += 2 * length nstrands += 2 + elif line[:6] == 'STICKY': + parsed_line = line.split() + + top_strand_seq = parsed_line[2] + bot_strand_seq = parsed_line[3] + top_strand_len = len(top_strand_seq) + bot_strand_len = len(bot_strand_seq) + + len_complement = 0 + if int(parsed_line[1]) != 0: + len_complement = top_strand_len - (int(parsed_line[1])) + + total_len = top_strand_len + bot_strand_len + len_complement + + print("## Found sticky duplex of %i total bases" % (total_len), file = sys.stderr) + nnucl += total_len + nstrands += 2 else: line = line.split()[0] print("## Found single strand of %i bases" % (len(line)), file=sys.stderr) @@ -304,38 +411,37 @@ def read_strands(filename): continue if line[:6] == 'DOUBLE': line = line.split()[1].upper() - print(myns, line[0], -1, mynn + 1, file=out) - mynn += 1 - for i in range (1, len(line) - 1): - print(myns, line[i], mynn - 1, mynn + 1, file=out) - mynn += 1 - print(myns, line[-1], mynn - 1, -1, file=out) - mynn += 1 - myns += 1 + mynn, myns = topo_file_helper(mynn, myns, out, line) # get the compl sequence in numbers seq = [3 - base_to_number[x] for x in line] # put it back in letters line = [number_to_base[x] for x in seq[::-1]] - print(myns, line[0], -1, mynn + 1, file=out) - mynn += 1 - for i in range (1, len(line) - 1): - print(myns, line[i], mynn - 1, mynn + 1, file=out) - mynn += 1 - print(myns, line[-1], mynn - 1, -1, file=out) - mynn += 1 - myns += 1 + mynn, myns = topo_file_helper(mynn, myns, out, line) + + elif line[:6] == 'STICKY': + splited_line = line.split() + + bot_start_nn = int(splited_line[1]) + assert bot_start_nn > 0, "bot strand nt start # must > 0, maybe use double?" + + top_strand_seq = splited_line[2].upper() + mynn, myns = topo_file_helper(mynn, myns, out, top_strand_seq) + + # bottom seq + bot_strand_hang = list(splited_line[3].upper()) + assert len(bot_strand_hang) == bot_start_nn, "the length of the stickey ends must be equal" + + truncated_top_seq = splited_line[2][(bot_start_nn):] + bot_strand_seq_in_numbers = [3 - base_to_number[x] for x in truncated_top_seq] + bot_strand_seq = bot_strand_hang + [number_to_base[x] for x in bot_strand_seq_in_numbers[::-1]] + + mynn, myns = topo_file_helper(mynn, myns, out, bot_strand_seq) + else: line = line.split()[0].upper() - print(myns, line[0], -1, mynn + 1, file=out) - mynn += 1 - for i in range (1, len(line) - 1): - print(myns, line[i], mynn - 1, mynn + 1, file=out) - mynn += 1 - print(myns, line[-1], mynn -1, -1, file=out) - mynn += 1 - myns += 1 + mynn, myns = topo_file_helper(mynn, myns, out, line) out.close () infile.seek (0) @@ -345,40 +451,63 @@ def read_strands(filename): nlines = len(lines) i = 1 for line in lines: - #print "AAA", i, len(positions) line = line.upper().strip() # skip empty lines - if len(line) == 0: continue + if len(line) == 0: + continue if line[:6] == 'DOUBLE': line = line.split()[1] seq = [base_to_number[x] for x in line] length = len(line) print("## Adding duplex of %i bases" % (length), file=sys.stderr) - cdm = np.random.random_sample(3) * box - axis = np.random.random_sample(3) - axis /= np.sqrt(np.dot(axis, axis)) + + cdm, axis = initial_strand_gen_randomizer() newpositions, newa1s, newa3s = double.generate(len(line), sequence=seq, dir=axis, start_pos=cdm, double=True) + while not add_strands(newpositions, newa1s, newa3s): - cdm = np.random.random_sample(3) * box - axis = np.random.random_sample(3) - axis /= np.sqrt(np.dot(axis, axis)) + cdm, axis = initial_strand_gen_randomizer() newpositions, newa1s, newa3s = double.generate(len(line), sequence=seq, dir=axis, start_pos=cdm, double=True) print("## trying %i" % (i), file=sys.stderr) - #print >> sys.stderr, "## done line %i / %i" % (i, nlines) + print("## done line %i / %i, now at %i/%i" % (i, nlines, len(positions), nnucl), file=sys.stderr) + elif line[:6] == 'STICKY': + splited_line = line.split() + + bot_start_nn = splited_line[1] + top_strand_seq = splited_line[2] + bot_strand_seq = splited_line[3] + + top_bp_len = len(top_strand_seq) + + len_complement = 0 + if int(bot_start_nn) != 0: + len_complement = top_strand_len - (int(bot_start_nn)) + + bot_bp_len = len(bot_strand_seq) + len_complement + total_len = top_strand_len + bot_bp_len + + print("## Adding sticky duplex of %i bases" % (total_len), file = sys.stderr) + + cdm, axis = initial_strand_gen_randomizer() + newpositions, newa1s, newa3s = double.generate_sticky(top_bp_len, bot_bp_len, bot_start_nn, start_pos=cdm, dir=axis) + + while not add_strands(newpositions, newa1s, newa3s): + cdm, axis = initial_strand_gen_randomizer() + newpositions, newa1s, newa3s = double.generate_sticky(top_bp_len, bot_bp_len, bot_start_nn, start_pos=cdm, dir=axis) + print("## tryin %i" % i, file = sys.stderr) + + print("## done line %i / %i, now at %i / %i" % (i, nlines, len(positions), nnucl), file = sys.stderr) else: seq = [base_to_number[x] for x in line] - cdm = np.random.random_sample(3) * box - axis = np.random.random_sample(3) - axis /= np.sqrt(np.dot(axis, axis)) + cdm, axis = initial_strand_gen_randomizer() print("## Adding single strand of %i bases" % (len(line)), file=sys.stderr) newpositions, newa1s, newa3s = double.generate(len(line), sequence=seq, dir=axis, start_pos=cdm, double=False) + while not add_strands(newpositions, newa1s, newa3s): - cdm = np.random.random_sample(3) * box - axis = np.random.random_sample(3) - axis /= np.sqrt(np.dot(axis, axis)) + cdm, axis = initial_strand_gen_randomizer() newpositions, newa1s, newa3s = double.generate(len(line), sequence=seq, dir=axis, start_pos=cdm, double=False) print("## trying %i" % (i), file=sys.stderr) + print("## done line %i / %i, now at %i/%i" % (i, nlines, len(positions), nnucl), file=sys.stderr) #print "AAA", i, len(positions) @@ -396,6 +525,9 @@ def read_strands(filename): print("Could not open generated.dat for writing. Aborting", file=sys.stderr) sys.exit(5) + # print("---") + # print(positions) + print("t = 0", file=outfile) print("b = ", box_side, box_side, box_side, file=outfile) print("E = 0. 0. 0.", file=outfile) @@ -410,4 +542,3 @@ def read_strands(filename): read_strands (infile) -