From dbd43506f2fede63e749614db346eada88873e31 Mon Sep 17 00:00:00 2001 From: Jesper Friis Date: Sun, 31 Jan 2021 23:35:36 +0100 Subject: [PATCH 1/2] Made fractional position A, B and C ordered --- crystallography.ttl | 22 +++++++++++++++------- 1 file changed, 15 insertions(+), 7 deletions(-) diff --git a/crystallography.ttl b/crystallography.ttl index 2a40867..1cc57e1 100644 --- a/crystallography.ttl +++ b/crystallography.ttl @@ -57,6 +57,10 @@ See https://www.iucr.org/resources/cif/dictionaries/cif_core""" ; :EMMO_216efd86_d095_49db_bc74_c9f808577940 rdf:type owl:Class ; rdfs:subClassOf :EMMO_78a3d6f9_0bbd_4b44_a9a9_baf3df276a06 , emmo:EMMO_faab3f84_e475_4a46_af9c_7d249f0b9aef , + [ rdf:type owl:Restriction ; + owl:onProperty emmo:EMMO_52d08d7d_e9e4_43e5_8508_d353e7e3a23a ; + owl:someValuesFrom :EMMO_e2a89e11_0cab_40c6_9e0b_a391585255c6 + ] , [ rdf:type owl:Restriction ; owl:onProperty emmo:EMMO_8ef3cd6d_ae58_4a8d_9fc0_ad8f49015cd0 ; owl:someValuesFrom emmo:EMMO_18d180e4_5e3e_42f7_820c_e08951223486 @@ -399,6 +403,10 @@ The setting number does not appear in the CIF core dictionary, but is included i :EMMO_b2b8e17f_c6d0_4bdf_94f8_ebf7870df669 rdf:type owl:Class ; rdfs:subClassOf :EMMO_78a3d6f9_0bbd_4b44_a9a9_baf3df276a06 , emmo:EMMO_faab3f84_e475_4a46_af9c_7d249f0b9aef , + [ rdf:type owl:Restriction ; + owl:onProperty emmo:EMMO_52d08d7d_e9e4_43e5_8508_d353e7e3a23a ; + owl:someValuesFrom :EMMO_216efd86_d095_49db_bc74_c9f808577940 + ] , [ rdf:type owl:Restriction ; owl:onProperty emmo:EMMO_8ef3cd6d_ae58_4a8d_9fc0_ad8f49015cd0 ; owl:someValuesFrom emmo:EMMO_18d180e4_5e3e_42f7_820c_e08951223486 @@ -473,14 +481,14 @@ Mathematically it is described by a rotation followed by a translation."""@en ; owl:someValuesFrom emmo:EMMO_2ff07b07_c447_490f_903a_f6a72a12d7bf ] , [ rdf:type owl:Restriction ; - owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; + owl:onProperty emmo:EMMO_2a9fcd79_bc67_4b1a_8e64_9dfe505a0007 ; owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ; - owl:onClass :EMMO_216efd86_d095_49db_bc74_c9f808577940 + owl:onClass :EMMO_b2b8e17f_c6d0_4bdf_94f8_ebf7870df669 ] , [ rdf:type owl:Restriction ; owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ; - owl:onClass :EMMO_b2b8e17f_c6d0_4bdf_94f8_ebf7870df669 + owl:onClass :EMMO_216efd86_d095_49db_bc74_c9f808577940 ] , [ rdf:type owl:Restriction ; owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; @@ -712,10 +720,10 @@ The commonly used Hermann-Mauguin symbol determines the space-group type uniquel skos:prefLabel "PrimitiveUnitCell"@en . -[ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger +[ owl:qualifiedCardinality "3"^^xsd:nonNegativeInteger ] . -[ owl:qualifiedCardinality "3"^^xsd:nonNegativeInteger +[ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ] . [ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger @@ -739,7 +747,7 @@ The commonly used Hermann-Mauguin symbol determines the space-group type uniquel [ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ] . -[ owl:qualifiedCardinality "3"^^xsd:nonNegativeInteger +[ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ] . [ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger @@ -754,7 +762,7 @@ The commonly used Hermann-Mauguin symbol determines the space-group type uniquel [ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ] . -[ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger +[ owl:qualifiedCardinality "3"^^xsd:nonNegativeInteger ] . ### Generated by the OWL API (version 4.5.9.2019-02-01T07:24:44Z) https://github.com/owlcs/owlapi From 34ef156566dd3082fb7ba17ee4a2ec04b8691f62 Mon Sep 17 00:00:00 2001 From: Jesper Friis Date: Mon, 1 Feb 2021 14:19:32 +0100 Subject: [PATCH 2/2] Added FranctionalPositionVector with spatial direct parts FranctionalPositionA, FranctionalPositionB and FranctionalPositionC. Changed FractionalPositionA to a real. --- crystallography.ttl | 51 +++++++++++++++++++++++++++------------------ 1 file changed, 31 insertions(+), 20 deletions(-) diff --git a/crystallography.ttl b/crystallography.ttl index 1cc57e1..37ca0bf 100644 --- a/crystallography.ttl +++ b/crystallography.ttl @@ -56,14 +56,10 @@ See https://www.iucr.org/resources/cif/dictionaries/cif_core""" ; ### http://emmo.info/crystallography/crystallography#EMMO_216efd86_d095_49db_bc74_c9f808577940 :EMMO_216efd86_d095_49db_bc74_c9f808577940 rdf:type owl:Class ; rdfs:subClassOf :EMMO_78a3d6f9_0bbd_4b44_a9a9_baf3df276a06 , - emmo:EMMO_faab3f84_e475_4a46_af9c_7d249f0b9aef , + emmo:EMMO_18d180e4_5e3e_42f7_820c_e08951223486 , [ rdf:type owl:Restriction ; owl:onProperty emmo:EMMO_52d08d7d_e9e4_43e5_8508_d353e7e3a23a ; owl:someValuesFrom :EMMO_e2a89e11_0cab_40c6_9e0b_a391585255c6 - ] , - [ rdf:type owl:Restriction ; - owl:onProperty emmo:EMMO_8ef3cd6d_ae58_4a8d_9fc0_ad8f49015cd0 ; - owl:someValuesFrom emmo:EMMO_18d180e4_5e3e_42f7_820c_e08951223486 ] ; :EMMO_eb6c14cd_f958_489a_8f1a_e9de7c056702 "_atom_site_fract_y" ; :EMMO_ece80b49_c611_4626_965f_5beb93159c7e "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html" ; @@ -299,6 +295,29 @@ See https://www.iucr.org/resources/cif/dictionaries/cif_core""" ; skos:prefLabel "Shape3x3Matrix"@en . +### http://emmo.info/crystallography/crystallography#EMMO_8e25efeb_90cb_4392_aff2_0987687724b4 +:EMMO_8e25efeb_90cb_4392_aff2_0987687724b4 rdf:type owl:Class ; + rdfs:subClassOf :EMMO_78a3d6f9_0bbd_4b44_a9a9_baf3df276a06 , + emmo:EMMO_2ff07b07_c447_490f_903a_f6a72a12d7bf , + [ rdf:type owl:Restriction ; + owl:onProperty emmo:EMMO_2a9fcd79_bc67_4b1a_8e64_9dfe505a0007 ; + owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ; + owl:onClass :EMMO_b2b8e17f_c6d0_4bdf_94f8_ebf7870df669 + ] , + [ rdf:type owl:Restriction ; + owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; + owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ; + owl:onClass :EMMO_216efd86_d095_49db_bc74_c9f808577940 + ] , + [ rdf:type owl:Restriction ; + owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; + owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ; + owl:onClass :EMMO_e2a89e11_0cab_40c6_9e0b_a391585255c6 + ] ; + emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 "Three real numbers corresponding to fractional positions along the lattice vectors."@en ; + skos:prefLabel "FractionalPositionVector"@en . + + ### http://emmo.info/crystallography/crystallography#EMMO_931eb95d_d8ee_41c4_93ae_3d22df839bce :EMMO_931eb95d_d8ee_41c4_93ae_3d22df839bce rdf:type owl:Class ; rdfs:subClassOf :EMMO_78a3d6f9_0bbd_4b44_a9a9_baf3df276a06 , @@ -402,14 +421,10 @@ The setting number does not appear in the CIF core dictionary, but is included i ### http://emmo.info/crystallography/crystallography#EMMO_b2b8e17f_c6d0_4bdf_94f8_ebf7870df669 :EMMO_b2b8e17f_c6d0_4bdf_94f8_ebf7870df669 rdf:type owl:Class ; rdfs:subClassOf :EMMO_78a3d6f9_0bbd_4b44_a9a9_baf3df276a06 , - emmo:EMMO_faab3f84_e475_4a46_af9c_7d249f0b9aef , + emmo:EMMO_18d180e4_5e3e_42f7_820c_e08951223486 , [ rdf:type owl:Restriction ; owl:onProperty emmo:EMMO_52d08d7d_e9e4_43e5_8508_d353e7e3a23a ; owl:someValuesFrom :EMMO_216efd86_d095_49db_bc74_c9f808577940 - ] , - [ rdf:type owl:Restriction ; - owl:onProperty emmo:EMMO_8ef3cd6d_ae58_4a8d_9fc0_ad8f49015cd0 ; - owl:someValuesFrom emmo:EMMO_18d180e4_5e3e_42f7_820c_e08951223486 ] ; :EMMO_eb6c14cd_f958_489a_8f1a_e9de7c056702 "_atom_site_fract_x" ; :EMMO_ece80b49_c611_4626_965f_5beb93159c7e "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html" ; @@ -478,7 +493,7 @@ Mathematically it is described by a rotation followed by a translation."""@en ; rdfs:subClassOf emmo:EMMO_faab3f84_e475_4a46_af9c_7d249f0b9aef , [ rdf:type owl:Restriction ; owl:onProperty emmo:EMMO_8ef3cd6d_ae58_4a8d_9fc0_ad8f49015cd0 ; - owl:someValuesFrom emmo:EMMO_2ff07b07_c447_490f_903a_f6a72a12d7bf + owl:someValuesFrom :EMMO_8e25efeb_90cb_4392_aff2_0987687724b4 ] , [ rdf:type owl:Restriction ; owl:onProperty emmo:EMMO_2a9fcd79_bc67_4b1a_8e64_9dfe505a0007 ; @@ -528,11 +543,7 @@ Mathematically it is described by a rotation followed by a translation."""@en ; ### http://emmo.info/crystallography/crystallography#EMMO_e2a89e11_0cab_40c6_9e0b_a391585255c6 :EMMO_e2a89e11_0cab_40c6_9e0b_a391585255c6 rdf:type owl:Class ; rdfs:subClassOf :EMMO_78a3d6f9_0bbd_4b44_a9a9_baf3df276a06 , - emmo:EMMO_faab3f84_e475_4a46_af9c_7d249f0b9aef , - [ rdf:type owl:Restriction ; - owl:onProperty emmo:EMMO_8ef3cd6d_ae58_4a8d_9fc0_ad8f49015cd0 ; - owl:someValuesFrom emmo:EMMO_18d180e4_5e3e_42f7_820c_e08951223486 - ] ; + emmo:EMMO_18d180e4_5e3e_42f7_820c_e08951223486 ; :EMMO_eb6c14cd_f958_489a_8f1a_e9de7c056702 "_atom_site_fract_z" ; :EMMO_ece80b49_c611_4626_965f_5beb93159c7e "https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_fract_.html" ; emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 "Fractional position of a site along the c direction." ; @@ -720,7 +731,7 @@ The commonly used Hermann-Mauguin symbol determines the space-group type uniquel skos:prefLabel "PrimitiveUnitCell"@en . -[ owl:qualifiedCardinality "3"^^xsd:nonNegativeInteger +[ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ] . [ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger @@ -744,7 +755,7 @@ The commonly used Hermann-Mauguin symbol determines the space-group type uniquel [ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ] . -[ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger +[ owl:qualifiedCardinality "3"^^xsd:nonNegativeInteger ] . [ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger @@ -759,10 +770,10 @@ The commonly used Hermann-Mauguin symbol determines the space-group type uniquel [ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ] . -[ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger +[ owl:qualifiedCardinality "3"^^xsd:nonNegativeInteger ] . -[ owl:qualifiedCardinality "3"^^xsd:nonNegativeInteger +[ owl:qualifiedCardinality "1"^^xsd:nonNegativeInteger ] . ### Generated by the OWL API (version 4.5.9.2019-02-01T07:24:44Z) https://github.com/owlcs/owlapi