| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | data_utilities.cpp | 59 OpenBabel::OBRotationData* rd; in extract_thermochemistry()
61 rd = (OpenBabel::OBRotationData*)mol.GetData("RotationData"); in extract_thermochemistry()
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | gaussformat.cpp | 492 OBRotationData::RType RotorType = OBRotationData::UNKNOWN; in ReadMolecule()
1027 RotorType = OBRotationData::ASYMMETRIC; in ReadMolecule()
1029 RotorType = OBRotationData::SYMMETRIC; in ReadMolecule()
1031 RotorType = OBRotationData::LINEAR; in ReadMolecule()
1033 RotorType = OBRotationData::UNKNOWN; in ReadMolecule()
1345 OBRotationData* rd = new OBRotationData; in ReadMolecule()
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | generic.h | 1010 class OBAPI OBRotationData: public OBGenericData
1014 OBRotationData(): OBGenericData("RotationData", OBGenericDataType::RotationData){} in OBRotationData() function
1015 virtual ~OBRotationData(){}; in ~OBRotationData()
1017 {return new OBRotationData(*this);} in Clone()
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/xml/ |
| H A D | cmlformat.cpp | 433 OBRotationData* rd = new OBRotationData; in DoElement()
434 … rd->SetData(OBRotationData::UNKNOWN, rotConsts, 1);//rotor type and symmetry number unknown in DoElement()
2351 OBRotationData* rd = (OBRotationData*)mol.GetData(OBGenericDataType::RotationData); in WriteRotationData()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
| H A D | openbabel.py | 1473 class OBRotationData(OBGenericData): class
1484 OBRotationData.SetData = new_instancemethod(_openbabel.OBRotationData_SetData, None, OBRotationData)
1485 OBRotationData.GetRotConsts = new_instancemethod(_openbabel.OBRotationData_GetRotConsts, None, OBRo…
1486 OBRotationData.GetSymmetryNumber = new_instancemethod(_openbabel.OBRotationData_GetSymmetryNumber, …
1487 OBRotationData.GetRotorType = new_instancemethod(_openbabel.OBRotationData_GetRotorType, None, OBRo…
1489 OBRotationData_swigregister(OBRotationData)
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| H A D | openbabel-python.cpp | 7290 return (OpenBabel::OBRotationData *) data; in toRotationData()
20756 result = (OpenBabel::OBRotationData *)new OpenBabel::OBRotationData(); in _wrap_new_OBRotationData()
20760 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void *argp1 = 0 ; int res1 = 0… in _wrap_delete_OBRotationData()
20768 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; OpenBabel::OBRotationData::RTy… in _wrap_OBRotationData_SetData()
20786 …PyObject *resultobj = 0; OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void … in _wrap_OBRotationData_GetRotConsts()
20790 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in _wrap_OBRotationData_GetRotConsts()
20795 …PyObject *resultobj = 0; OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void … in _wrap_OBRotationData_GetSymmetryNumber()
20799 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in _wrap_OBRotationData_GetSymmetryNumber()
20803 …PyObject *resultobj = 0; OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void … in _wrap_OBRotationData_GetRotorType()
20807 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in _wrap_OBRotationData_GetRotorType()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/ |
| H A D | openbabel-csharp.i | 204 DISABLE_DOWNCAST(OBRotationData);
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| /dports/science/openbabel/openbabel-3.1.1/scripts/csharp/ |
| H A D | openbabel-csharp.cpp | 2756 return (OpenBabel::OBRotationData *) self; in OpenBabel_OBGenericData_ToRotationData()
7596 …result = (OpenBabel::OBRotationData *)new OpenBabel::OBRotationData(); jresult = (void *)result; … in CSharp_OpenBabel_new_OBRotationData()
7598 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; arg1 = (OpenBabel::OBRotationD… in CSharp_OpenBabel_delete_OBRotationData()
7600 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; OpenBabel::OBRotationData::RTy… in CSharp_OpenBabel_OBRotationData_SetData()
7602 …arg2 = (OpenBabel::OBRotationData::RType)jarg2; argp3 = (std::vector< double > *)jarg3; if (!arg… in CSharp_OpenBabel_OBRotationData_SetData()
7606 OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; std::vector< double > result; in CSharp_OpenBabel_OBRotationData_GetRotConsts()
7607 …arg1 = (OpenBabel::OBRotationData *)jarg1; result = ((OpenBabel::OBRotationData const *)arg1)->Ge… in CSharp_OpenBabel_OBRotationData_GetRotConsts()
7610 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; int result; arg1 = (OpenBabel:… in CSharp_OpenBabel_OBRotationData_GetSymmetryNumber()
7613 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; OpenBabel::OBRotationData::RTy… in CSharp_OpenBabel_OBRotationData_GetRotorType()
7614 arg1 = (OpenBabel::OBRotationData *)jarg1; in CSharp_OpenBabel_OBRotationData_GetRotorType()
[all …]
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| /dports/science/openbabel/openbabel-3.1.1/scripts/java/ |
| H A D | openbabel-java.cpp | 652 return (OpenBabel::OBRotationData *) data; in toRotationData()
1489 …result = (OpenBabel::OBRotationData *)toRotationData(arg1); *(OpenBabel::OBRotationData **)&jresul… in Java_org_openbabel_openbabel_1javaJNI_toRotationData()
3723 …result = (OpenBabel::OBRotationData *)new OpenBabel::OBRotationData(); *(OpenBabel::OBRotationData… in Java_org_openbabel_openbabel_1javaJNI_new_1OBRotationData()
3726 OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; (void)jenv; (void)jcls; in Java_org_openbabel_openbabel_1javaJNI_delete_1OBRotationData()
3729 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; OpenBabel::OBRotationData::RTy… in Java_org_openbabel_openbabel_1javaJNI_OBRotationData_1SetData()
3731 arg1 = *(OpenBabel::OBRotationData **)&jarg1; arg2 = (OpenBabel::OBRotationData::RType)jarg2; in Java_org_openbabel_openbabel_1javaJNI_OBRotationData_1SetData()
3736 …jlong jresult = 0 ; OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; std::vecto… in Java_org_openbabel_openbabel_1javaJNI_OBRotationData_1GetRotConsts()
3741 …jint jresult = 0 ; OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; int result;… in Java_org_openbabel_openbabel_1javaJNI_OBRotationData_1GetSymmetryNumber()
3745 jint jresult = 0 ; OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; in Java_org_openbabel_openbabel_1javaJNI_OBRotationData_1GetRotorType()
3746 …OpenBabel::OBRotationData::RType result; (void)jenv; (void)jcls; (void)jarg1_; arg1 = *(OpenBabel:… in Java_org_openbabel_openbabel_1javaJNI_OBRotationData_1GetRotorType()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/perl/ |
| H A D | openbabel-perl.cpp | 2423 return (OpenBabel::OBRotationData *) data; in toRotationData()
10136 result = (OpenBabel::OBRotationData *)new OpenBabel::OBRotationData(); in XS()
10139 XS(_wrap_delete_OBRotationData) { { OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *)… in XS()
10146 XS(_wrap_OBRotationData_SetData) { { OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *… in XS()
10167 …S(_wrap_OBRotationData_GetRotConsts) { { OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationD… in XS()
10172 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in XS()
10177 …ap_OBRotationData_GetSymmetryNumber) { { OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationD… in XS()
10182 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in XS()
10186 …S(_wrap_OBRotationData_GetRotorType) { { OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationD… in XS()
10191 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in XS()
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| H A D | OpenBabel.pm | 2030 package Chemistry::OpenBabel::OBRotationData;
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 3427 return (OpenBabel::OBRotationData *) data; in toRotationData()
11629 …; VMAXTYPE r_vmax = vmaxget() ; result = (OpenBabel::OBRotationData *)new OpenBabel::OBRotationDat… in R_swig_new_OBRotationData()
11632 …wig_delete_OBRotationData ( SEXP self) { OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationD… in R_swig_delete_OBRotationData()
11640 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; OpenBabel::OBRotationData::RTy… in R_swig_OBRotationData_SetData()
11655 …ouble,std::allocator< double > > result; OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationD… in R_swig_OBRotationData_GetRotConsts()
11659 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in R_swig_OBRotationData_GetRotConsts()
11664 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void *argp1 = 0 ; int res1 = 0… in R_swig_OBRotationData_GetSymmetryNumber()
11668 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in R_swig_OBRotationData_GetSymmetryNumber()
11672 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void *argp1 = 0 ; int res1 = 0… in R_swig_OBRotationData_GetRotorType()
11676 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in R_swig_OBRotationData_GetRotorType()
[all …]
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| /dports/science/openbabel/openbabel-3.1.1/scripts/ruby/ |
| H A D | openbabel-ruby.cpp | 8169 return (OpenBabel::OBRotationData *) data; in toRotationData()
20775 …result = (OpenBabel::OBRotationData *)new OpenBabel::OBRotationData(); DATA_PTR(self) = result; re… in _wrap_new_OBRotationData()
20779 OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *)self; in free_OpenBabel_OBRotationData()
20784 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; OpenBabel::OBRotationData::RTy… in _wrap_OBRotationData_set_data()
20801 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void *argp1 = 0 ; int res1 = 0… in _wrap_OBRotationData_get_rot_consts()
20806 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in _wrap_OBRotationData_get_rot_consts()
20811 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void *argp1 = 0 ; int res1 = 0… in _wrap_OBRotationData_get_symmetry_number()
20816 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in _wrap_OBRotationData_get_symmetry_number()
20820 …OpenBabel::OBRotationData *arg1 = (OpenBabel::OBRotationData *) 0 ; void *argp1 = 0 ; int res1 = 0… in _wrap_OBRotationData_get_rotor_type()
20825 arg1 = reinterpret_cast< OpenBabel::OBRotationData * >(argp1); in _wrap_OBRotationData_get_rotor_type()
[all …]
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