| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | groformat.cpp | 172 OBVectorData* velocity; in ReadMolecule()
260 velocity = new OBVectorData(); in ReadMolecule()
392 OBVectorData* vector; in WriteMolecule()
429 vector = (OBVectorData*) atom->GetData("Velocity"); in WriteMolecule()
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| H A D | jaguarformat.cpp | 178 OBVectorData *dipoleMoment = new OBVectorData; in ReadMolecule()
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| H A D | molproformat.cpp | 240 OBVectorData *dipoleMoment = new OBVectorData; in ReadMolecule()
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| H A D | qchemformat.cpp | 322 OBVectorData *dmData = new OBVectorData; in ReadMolecule()
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| H A D | fchkformat.cpp | 249 OBVectorData *dipoleMoment = new OBVectorData; in ReadMolecule()
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| H A D | mopacformat.cpp | 87 OBVectorData *dipoleMoment = nullptr; in ReadMolecule()
358 dipoleMoment = new OBVectorData; in ReadMolecule()
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| H A D | nwchemformat.cpp | 289 OBVectorData* dipole_moment = new OBVectorData; in ReadMultipoleMoment()
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| H A D | gamessformat.cpp | 450 OBVectorData* dipoleMoment = new OBVectorData; in ReadMolecule()
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| H A D | adfformat.cpp | 156 OBVectorData *dipoleMoment = new OBVectorData; in ReadMolecule()
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| H A D | gaussformat.cpp | 660 OBVectorData *dipoleMoment = new OBVectorData; in ReadMolecule()
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | generic.h | 1040 class OBAPI OBVectorData: public OBGenericData
1043 OBVectorData(): OBGenericData("VectorData", OBGenericDataType::VectorData){} in OBVectorData() function
1044 virtual ~OBVectorData(){}; in ~OBVectorData()
1046 {return new OBVectorData(*this);} in Clone()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/ |
| H A D | openbabel-csharp.i | 210 DISABLE_DOWNCAST(OBVectorData);
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| /dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
| H A D | openbabel.py | 1491 class OBVectorData(OBGenericData): class
1498 OBVectorData.SetData = new_instancemethod(_openbabel.OBVectorData_SetData, None, OBVectorData)
1499 OBVectorData.GetData = new_instancemethod(_openbabel.OBVectorData_GetData, None, OBVectorData)
1501 OBVectorData_swigregister(OBVectorData)
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| H A D | openbabel-python.cpp | 7319 OpenBabel::OBVectorData *toVectorData(OpenBabel::OBGenericData *data) { in toVectorData()
7320 return (OpenBabel::OBVectorData *) data; in toVectorData()
14536 OpenBabel::OBVectorData *result = 0 ; if (!args) SWIG_fail; swig_obj[0] = args; in _wrap_toVectorData()
20823 result = (OpenBabel::OBVectorData *)new OpenBabel::OBVectorData(); in _wrap_new_OBVectorData()
20827 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; P… in _wrap_delete_OBVectorData()
20835 …PyObject *resultobj = 0; OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; double ar… in _wrap_OBVectorData_SetData__SWIG_0()
20850 …PyObject *resultobj = 0; OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; OpenBabel… in _wrap_OBVectorData_SetData__SWIG_1()
20854 arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); { in _wrap_OBVectorData_SetData__SWIG_1()
20870 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; P… in _wrap_OBVectorData_GetData()
20874 …arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); result = ((OpenBabel::OBVectorData co… in _wrap_OBVectorData_GetData()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/csharp/ |
| H A D | openbabel-csharp.cpp | 2770 SWIGINTERN OpenBabel::OBVectorData *OpenBabel_OBGenericData_ToVectorData(OpenBabel::OBGenericData *… in OpenBabel_OBGenericData_ToVectorData()
2771 return (OpenBabel::OBVectorData *) self; in OpenBabel_OBGenericData_ToVectorData()
6684 …OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; OpenBabel::OBVectorData *result … in CSharp_OpenBabel_OBGenericData_ToVectorData()
7618 …result = (OpenBabel::OBVectorData *)new OpenBabel::OBVectorData(); jresult = (void *)result; retu… in CSharp_OpenBabel_new_OBVectorData()
7620 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; arg1 = (OpenBabel::OBVectorData *)… in CSharp_OpenBabel_delete_OBVectorData()
7622 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; double arg2 ; double arg3 ; double… in CSharp_OpenBabel_OBVectorData_SetData__SWIG_0()
7623 …arg1 = (OpenBabel::OBVectorData *)jarg1; arg2 = (double)jarg2; arg3 = (double)jarg3; arg4 = (do… in CSharp_OpenBabel_OBVectorData_SetData__SWIG_0()
7626 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; OpenBabel::vector3 arg2 ; OpenBabe… in CSharp_OpenBabel_OBVectorData_SetData__SWIG_1()
7627 arg1 = (OpenBabel::OBVectorData *)jarg1; argp2 = (OpenBabel::vector3 *)jarg2; if (!argp2) { in CSharp_OpenBabel_OBVectorData_SetData__SWIG_1()
7631 OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; OpenBabel::vector3 result; in CSharp_OpenBabel_OBVectorData_GetData()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/java/ |
| H A D | openbabel-java.cpp | 681 OpenBabel::OBVectorData *toVectorData(OpenBabel::OBGenericData *data) { in toVectorData()
682 return (OpenBabel::OBVectorData *) data; in toVectorData()
1515 …result = (OpenBabel::OBVectorData *)toVectorData(arg1); *(OpenBabel::OBVectorData **)&jresult = re… in Java_org_openbabel_openbabel_1javaJNI_toVectorData()
3751 …result = (OpenBabel::OBVectorData *)new OpenBabel::OBVectorData(); *(OpenBabel::OBVectorData **)&j… in Java_org_openbabel_openbabel_1javaJNI_new_1OBVectorData()
3754 OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; (void)jenv; (void)jcls; in Java_org_openbabel_openbabel_1javaJNI_delete_1OBVectorData()
3755 arg1 = *(OpenBabel::OBVectorData **)&jarg1; delete arg1; } in Java_org_openbabel_openbabel_1javaJNI_delete_1OBVectorData()
3757 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; double arg2 ; double arg3 ; double… in Java_org_openbabel_openbabel_1javaJNI_OBVectorData_1SetData_1_1SWIG_10()
3761 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; OpenBabel::vector3 arg2 ; OpenBabe… in Java_org_openbabel_openbabel_1javaJNI_OBVectorData_1SetData_1_1SWIG_11()
3767 …jlong jresult = 0 ; OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; OpenBabel::vec… in Java_org_openbabel_openbabel_1javaJNI_OBVectorData_1GetData()
3768 (void)jcls; (void)jarg1_; arg1 = *(OpenBabel::OBVectorData **)&jarg1; in Java_org_openbabel_openbabel_1javaJNI_OBVectorData_1GetData()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/perl/ |
| H A D | openbabel-perl.cpp | 2452 OpenBabel::OBVectorData *toVectorData(OpenBabel::OBGenericData *data) { in toVectorData()
2453 return (OpenBabel::OBVectorData *) data; in toVectorData()
10196 …"Usage: new_OBVectorData();"); } result = (OpenBabel::OBVectorData *)new OpenBabel::OBVectorData(… in XS()
10199 XS(_wrap_delete_OBVectorData) { { OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; v… in XS()
10205 XS(_wrap_OBVectorData_SetData__SWIG_0) { { OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData… in XS()
10211 arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); in XS()
10222 XS(_wrap_OBVectorData_SetData__SWIG_1) { { OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData… in XS()
10227 arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); { in XS()
10254 XS(_wrap_OBVectorData_GetData) { { OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; … in XS()
10259 …arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); result = ((OpenBabel::OBVectorData co… in XS()
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| H A D | OpenBabel.pm | 2075 package Chemistry::OpenBabel::OBVectorData;
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 3456 OpenBabel::OBVectorData *toVectorData(OpenBabel::OBGenericData *data) { in toVectorData()
3457 return (OpenBabel::OBVectorData *) data; in toVectorData()
7047 SWIGEXPORT SEXP R_swig_toVectorData ( SEXP data) { OpenBabel::OBVectorData *result = 0 ; in R_swig_toVectorData()
11680 …e ; VMAXTYPE r_vmax = vmaxget() ; result = (OpenBabel::OBVectorData *)new OpenBabel::OBVectorData(… in R_swig_new_OBVectorData()
11683 … R_swig_delete_OBVectorData ( SEXP self) { OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorDat… in R_swig_delete_OBVectorData()
11690 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; double arg2 ; double arg3 ; double… in R_swig_OBVectorData_SetData__SWIG_0()
11698 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; OpenBabel::vector3 arg2 ; void *ar… in R_swig_OBVectorData_SetData__SWIG_1()
11702 arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); { in R_swig_OBVectorData_SetData__SWIG_1()
11710 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; u… in R_swig_OBVectorData_GetData()
11714 …arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); result = ((OpenBabel::OBVectorData co… in R_swig_OBVectorData_GetData()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/ruby/ |
| H A D | openbabel-ruby.cpp | 8198 OpenBabel::OBVectorData *toVectorData(OpenBabel::OBGenericData *data) { in toVectorData()
8199 return (OpenBabel::OBVectorData *) data; in toVectorData()
15153 OpenBabel::OBVectorData *result = 0 ; VALUE vresult = Qnil; if ((argc < 1) || (argc > 1)) { in _wrap_to_vector_data()
20843 …result = (OpenBabel::OBVectorData *)new OpenBabel::OBVectorData(); DATA_PTR(self) = result; return… in _wrap_new_OBVectorData()
20846 OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *)self; in free_OpenBabel_OBVectorData()
20851 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; double arg2 ; double arg3 ; double… in _wrap_OBVectorData_set_data__SWIG_0()
20865 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; OpenBabel::vector3 arg2 ; void *ar… in _wrap_OBVectorData_set_data__SWIG_1()
20870 arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); { in _wrap_OBVectorData_set_data__SWIG_1()
20885 …OpenBabel::OBVectorData *arg1 = (OpenBabel::OBVectorData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; O… in _wrap_OBVectorData_get_data()
20890 …arg1 = reinterpret_cast< OpenBabel::OBVectorData * >(argp1); result = ((OpenBabel::OBVectorData co… in _wrap_OBVectorData_get_data()
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