OBConformerData (reference) in projects: dports

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Searched refs:OBConformerData (Results 1 – 17 of 17) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A D	generic.h	`527 class OBAPI OBConformerData: public OBGenericData 544 OBConformerData(); 545 OBConformerData(const OBConformerData &); 546 virtual OBGenericData* Clone(OBBase* /parent/) const{return new OBConformerData(*this);} in Clone() 547 ~OBConformerData() {} in ~OBConformerData() 549 OBConformerData &operator=(const OBConformerData &);`
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A D	dlpolyformat.cpp	`325 OBConformerData * conformer = new OBConformerData(); in ReadMolecule() 497 OBConformerData * conformer = new OBConformerData(); in ReadMolecule()`
H A D	lpmdformat.cpp	`249 OBConformerData * conformer = new OBConformerData(); in ReadMolecule() 356 OBConformerData * conformer = (OBConformerData*)mol.GetData(OBGenericDataType::ConformerData); in WriteMolecule()`
H A D	gamessformat.cpp	`236 OBConformerData* confData = new OBConformerData(); in ReadMolecule()`
H A D	gaussformat.cpp	`480 OBConformerData *confData = new OBConformerData(); in ReadMolecule()`
/dports/science/openbabel/openbabel-3.1.1/src/
H A D	generic.cpp	`775 OBConformerData::OBConformerData() : in OBConformerData() function in OpenBabel::OBConformerData 779 OBConformerData::OBConformerData(const OBConformerData &src) : in OBConformerData() function in OpenBabel::OBConformerData 787 OBConformerData & OBConformerData::operator=(const OBConformerData &src) in operator =()`
H A D	mol.cpp	`3664 SetData(new OBConformerData); in SetEnergies() 3665 OBConformerData cd = (OBConformerData) GetData(OBGenericDataType::ConformerData); in SetEnergies() 3672 SetData(new OBConformerData); in GetEnergies() 3673 OBConformerData cd = (OBConformerData) GetData(OBGenericDataType::ConformerData); in GetEnergies() 3682 SetData(new OBConformerData); in GetEnergy() 3683 OBConformerData cd = (OBConformerData) GetData(OBGenericDataType::ConformerData); in GetEnergy()`
H A D	forcefield.cpp	`1036 mol.SetData(new OBConformerData); in GetCoordinates() 1037 OBConformerData cd = (OBConformerData) mol.GetData(OBGenericDataType::ConformerData); in GetCoordinates() 1082 mol.SetData(new OBConformerData); in GetConformers() 1083 OBConformerData cd = (OBConformerData) mol.GetData(OBGenericDataType::ConformerData); in GetConformers()`
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A D	openbabel.py	1273 class OBConformerData(OBGenericData): class 1280 OBConformerData.SetDimension = new_instancemethod(_openbabel.OBConformerData_SetDimension, None, OB… 1281 OBConformerData.SetEnergies = new_instancemethod(_openbabel.OBConformerData_SetEnergies, None, OBCo… 1282 OBConformerData.SetForces = new_instancemethod(_openbabel.OBConformerData_SetForces, None, OBConfor… 1283 OBConformerData.SetVelocities = new_instancemethod(_openbabel.OBConformerData_SetVelocities, None, … 1285 OBConformerData.SetData = new_instancemethod(_openbabel.OBConformerData_SetData, None, OBConformerD… 1286 OBConformerData.GetDimension = new_instancemethod(_openbabel.OBConformerData_GetDimension, None, OB… 1287 OBConformerData.GetEnergies = new_instancemethod(_openbabel.OBConformerData_GetEnergies, None, OBCo… 1288 OBConformerData.GetForces = new_instancemethod(_openbabel.OBConformerData_GetForces, None, OBConfor… 1289 OBConformerData.GetVelocities = new_instancemethod(_openbabel.OBConformerData_GetVelocities, None, … [all …]
H A D	openbabel-python.cpp	19265 result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData(); in _wrap_new_OBConformerData__SWIG_0() 19276 …result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData((OpenBabel::OBConformerData … in _wrap_new_OBConformerData__SWIG_1() 19295 PyObject resultobj = 0; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_SetDimension() 19312 PyObject resultobj = 0; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_SetEnergies() 19324 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_SetForces() 19337 PyObject resultobj = 0; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_SetVelocities() 19350 PyObject resultobj = 0; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_SetDisplacements() 19363 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_SetData() 19375 …PyObject resultobj = 0; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; voi… in _wrap_OBConformerData_GetDimension() 19385 …PyObject resultobj = 0; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; voi… in _wrap_OBConformerData_GetEnergies() [all …]
/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/
H A D	openbabel-csharp.cpp	2729 return (OpenBabel::OBConformerData ) self; in OpenBabel_OBGenericData_ToConformerData() 7112 …OpenBabel::OBConformerData result = 0 ; result = (OpenBabel::OBConformerData )new OpenBabel::OBC… in CSharp_OpenBabel_new_OBConformerData__SWIG_0() 7115 …OpenBabel::OBConformerData arg1 = 0 ; OpenBabel::OBConformerData result = 0 ; arg1 = (OpenBabel:… in CSharp_OpenBabel_new_OBConformerData__SWIG_1() 7119 …result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData((OpenBabel::OBConformerData … in CSharp_OpenBabel_new_OBConformerData__SWIG_1() 7122 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; arg1 = (OpenBabel::OBConform… in CSharp_OpenBabel_delete_OBConformerData() 7125 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; std::vector< unsigned short … in CSharp_OpenBabel_OBConformerData_SetDimension() 7131 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; std::vector< double > arg2 ; in CSharp_OpenBabel_OBConformerData_SetEnergies() 7155 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; std::vector< std::string > a… in CSharp_OpenBabel_OBConformerData_SetData() 7161 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; std::vector< unsigned short … in CSharp_OpenBabel_OBConformerData_GetDimension() 7165 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; std::vector< double > result; in CSharp_OpenBabel_OBConformerData_GetEnergies() [all …]
/dports/science/openbabel/openbabel-3.1.1/scripts/
H A D	openbabel-csharp.i	`195 DISABLE_DOWNCAST(OBConformerData);`
/dports/science/openbabel/openbabel-3.1.1/scripts/java/
H A D	openbabel-java.cpp	612 return (OpenBabel::OBConformerData ) data; in toConformerData() 1454 …result = (OpenBabel::OBConformerData )toConformerData(arg1); (OpenBabel::OBConformerData )&jre… in Java_org_openbabel_openbabel_1javaJNI_toConformerData() 3133 …result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData(); (OpenBabel::OBConformerD… in Java_org_openbabel_openbabel_1javaJNI_new_1OBConformerData_1_1SWIG_10() 3140 …result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData((OpenBabel::OBConformerData … in Java_org_openbabel_openbabel_1javaJNI_new_1OBConformerData_1_1SWIG_11() 3143 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; (void)jenv; (void)jcls; in Java_org_openbabel_openbabel_1javaJNI_delete_1OBConformerData() 3152 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; std::vector< double > arg2 ; in Java_org_openbabel_openbabel_1javaJNI_OBConformerData_1SetEnergies() 3179 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; std::vector< std::string > a… in Java_org_openbabel_openbabel_1javaJNI_OBConformerData_1SetData() 3185 jlong jresult = 0 ; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in Java_org_openbabel_openbabel_1javaJNI_OBConformerData_1GetDimension() 3195 jlong jresult = 0 ; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in Java_org_openbabel_openbabel_1javaJNI_OBConformerData_1GetForces() 3201 jlong jresult = 0 ; OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in Java_org_openbabel_openbabel_1javaJNI_OBConformerData_1GetVelocities() [all …]
/dports/science/openbabel/openbabel-3.1.1/scripts/perl/
H A D	openbabel-perl.cpp	8617 result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData(); in XS() 8628 …result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData((OpenBabel::OBConformerData … in XS() 8649 …_wrap_OBConformerData_SetDimension) { { OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformer… in XS() 8661 …(_wrap_OBConformerData_SetEnergies) { { OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformer… in XS() 8674 XS(_wrap_OBConformerData_SetForces) { { OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerD… in XS() 8688 …wrap_OBConformerData_SetVelocities) { { OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformer… in XS() 8702 …p_OBConformerData_SetDisplacements) { { OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformer… in XS() 8716 XS(_wrap_OBConformerData_SetData) { { OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerDat… in XS() 8729 …_wrap_OBConformerData_GetDimension) { { OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformer… in XS() 8737 …(_wrap_OBConformerData_GetEnergies) { { OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformer… in XS() [all …]
H A D	OpenBabel.pm	`1514 package Chemistry::OpenBabel::OBConformerData;`
/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/
H A D	openbabel-R.cpp	10374 result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData(); in R_swig_new_OBConformerData__SWIG_0() 10385 …result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData((OpenBabel::OBConformerData … in R_swig_new_OBConformerData__SWIG_1() 10389 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; void argp1 = 0 ; int res1 =… in R_swig_delete_OBConformerData() 10397 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in R_swig_OBConformerData_SetDimension() 10422 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in R_swig_OBConformerData_SetForces() 10434 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in R_swig_OBConformerData_SetVelocities() 10446 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in R_swig_OBConformerData_SetDisplacements() 10458 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in R_swig_OBConformerData_SetData() 10471 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; void argp1 = 0 ; int res1 =… in R_swig_OBConformerData_GetDimension() 10488 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; void *argp1 = 0 ; int res1 =… in R_swig_OBConformerData_GetForces() [all …]
/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/
H A D	openbabel-ruby.cpp	19321 …result = (OpenBabel::OBConformerData )new OpenBabel::OBConformerData((OpenBabel::OBConformerData … in _wrap_new_OBConformerData__SWIG_1() 19331 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData )self; in free_OpenBabel_OBConformerData() 19336 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_set_dimension() 19362 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_set_forces() 19378 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_set_velocities() 19394 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_set_displacements() 19410 OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; in _wrap_OBConformerData_set_data() 19421 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; void argp1 = 0 ; int res1 =… in _wrap_OBConformerData_get_dimension() 19430 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; void argp1 = 0 ; int res1 =… in _wrap_OBConformerData_get_energies() 19439 …OpenBabel::OBConformerData arg1 = (OpenBabel::OBConformerData ) 0 ; void argp1 = 0 ; int res1 =… in _wrap_OBConformerData_get_forces() [all …]