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Searched refs:OBMatrixData (Results 1 – 12 of 12) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dgeneric.h1061 class OBAPI OBMatrixData: public OBGenericData
1064 OBMatrixData(): OBGenericData("MatrixData", OBGenericDataType::MatrixData){} in OBMatrixData() function
1065 virtual ~OBMatrixData(){}; in ~OBMatrixData()
1067 {return new OBMatrixData(*this);} in Clone()
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dgaussformat.cpp681 OpenBabel::OBMatrixData *quadrupoleMoment = new OpenBabel::OBMatrixData; in ReadMolecule()
708 OpenBabel::OBMatrixData *pol_tensor = new OpenBabel::OBMatrixData; in ReadMolecule()
H A Dnwchemformat.cpp293 OBMatrixData* quadrupole_moment = new OBMatrixData; in ReadMultipoleMoment()
/dports/science/openbabel/openbabel-3.1.1/scripts/
H A Dopenbabel-csharp.i198 DISABLE_DOWNCAST(OBMatrixData);
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A Dopenbabel.py1503 class OBMatrixData(OBGenericData): class
1510 OBMatrixData.SetData = new_instancemethod(_openbabel.OBMatrixData_SetData, None, OBMatrixData)
1511 OBMatrixData.GetData = new_instancemethod(_openbabel.OBMatrixData_GetData, None, OBMatrixData)
1513 OBMatrixData_swigregister(OBMatrixData)
H A Dopenbabel-python.cpp7254 OpenBabel::OBMatrixData *toMatrixData(OpenBabel::OBGenericData *data) { in toMatrixData()
7255 return (OpenBabel::OBMatrixData *) data; in toMatrixData()
14431 OpenBabel::OBMatrixData *result = 0 ; if (!args) SWIG_fail; swig_obj[0] = args; in _wrap_toMatrixData()
20889 …OpenBabel::OBMatrixData *result = 0 ; if (!SWIG_Python_UnpackTuple(args,"new_OBMatrixData",0,0,0))… in _wrap_new_OBMatrixData()
20890 result = (OpenBabel::OBMatrixData *)new OpenBabel::OBMatrixData(); in _wrap_new_OBMatrixData()
20894 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; P… in _wrap_delete_OBMatrixData()
20902 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; OpenBabel::matrix3x3 arg2 ; void *… in _wrap_OBMatrixData_SetData()
20907 arg1 = reinterpret_cast< OpenBabel::OBMatrixData * >(argp1); { in _wrap_OBMatrixData_SetData()
20916 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; P… in _wrap_OBMatrixData_GetData()
20920 …arg1 = reinterpret_cast< OpenBabel::OBMatrixData * >(argp1); result = ((OpenBabel::OBMatrixData co… in _wrap_OBMatrixData_GetData()
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/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/
H A Dopenbabel-csharp.cpp2737 SWIGINTERN OpenBabel::OBMatrixData *OpenBabel_OBGenericData_ToMatrixData(OpenBabel::OBGenericData *… in OpenBabel_OBGenericData_ToMatrixData()
2738 return (OpenBabel::OBMatrixData *) self; in OpenBabel_OBGenericData_ToMatrixData()
6639 …OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; OpenBabel::OBMatrixData *result … in CSharp_OpenBabel_OBGenericData_ToMatrixData()
6640 …arg1 = (OpenBabel::OBGenericData *)jarg1; result = (OpenBabel::OBMatrixData *)OpenBabel_OBGeneric… in CSharp_OpenBabel_OBGenericData_ToMatrixData()
7634 …TDCALL CSharp_OpenBabel_new_OBMatrixData() { void * jresult ; OpenBabel::OBMatrixData *result = 0 ; in CSharp_OpenBabel_new_OBMatrixData()
7635 …result = (OpenBabel::OBMatrixData *)new OpenBabel::OBMatrixData(); jresult = (void *)result; retu… in CSharp_OpenBabel_new_OBMatrixData()
7637 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; arg1 = (OpenBabel::OBMatrixData *)… in CSharp_OpenBabel_delete_OBMatrixData()
7639 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; OpenBabel::matrix3x3 arg2 ; OpenBa… in CSharp_OpenBabel_OBMatrixData_SetData()
7640 arg1 = (OpenBabel::OBMatrixData *)jarg1; argp2 = (OpenBabel::matrix3x3 *)jarg2; if (!argp2) { in CSharp_OpenBabel_OBMatrixData_SetData()
7644 OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; OpenBabel::matrix3x3 result; in CSharp_OpenBabel_OBMatrixData_GetData()
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/dports/science/openbabel/openbabel-3.1.1/scripts/java/
H A Dopenbabel-java.cpp626 OpenBabel::OBMatrixData *toMatrixData(OpenBabel::OBGenericData *data) { in toMatrixData()
627 return (OpenBabel::OBMatrixData *) data; in toMatrixData()
1468 …result = (OpenBabel::OBMatrixData *)toMatrixData(arg1); *(OpenBabel::OBMatrixData **)&jresult = re… in Java_org_openbabel_openbabel_1javaJNI_toMatrixData()
3773 …result = (OpenBabel::OBMatrixData *)new OpenBabel::OBMatrixData(); *(OpenBabel::OBMatrixData **)&j… in Java_org_openbabel_openbabel_1javaJNI_new_1OBMatrixData()
3776 OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; (void)jenv; (void)jcls; in Java_org_openbabel_openbabel_1javaJNI_delete_1OBMatrixData()
3777 arg1 = *(OpenBabel::OBMatrixData **)&jarg1; delete arg1; } in Java_org_openbabel_openbabel_1javaJNI_delete_1OBMatrixData()
3779 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; OpenBabel::matrix3x3 arg2 ; OpenBa… in Java_org_openbabel_openbabel_1javaJNI_OBMatrixData_1SetData()
3785 …jlong jresult = 0 ; OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; OpenBabel::mat… in Java_org_openbabel_openbabel_1javaJNI_OBMatrixData_1GetData()
3786 (void)jcls; (void)jarg1_; arg1 = *(OpenBabel::OBMatrixData **)&jarg1; in Java_org_openbabel_openbabel_1javaJNI_OBMatrixData_1GetData()
3787 result = ((OpenBabel::OBMatrixData const *)arg1)->GetData(); in Java_org_openbabel_openbabel_1javaJNI_OBMatrixData_1GetData()
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/dports/science/openbabel/openbabel-3.1.1/scripts/perl/
H A Dopenbabel-perl.cpp2397 OpenBabel::OBMatrixData *toMatrixData(OpenBabel::OBGenericData *data) { in toMatrixData()
2398 return (OpenBabel::OBMatrixData *) data; in toMatrixData()
4174 int argvi = 0; OpenBabel::OBMatrixData *result = 0 ; dXSARGS; if ((items < 1) || (items > 1)) { in XS()
4178 …rpret_cast< OpenBabel::OBGenericData * >(argp1); result = (OpenBabel::OBMatrixData *)toMatrixData(… in XS()
10263 …"Usage: new_OBMatrixData();"); } result = (OpenBabel::OBMatrixData *)new OpenBabel::OBMatrixData(… in XS()
10266 XS(_wrap_delete_OBMatrixData) { { OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; v… in XS()
10272 XS(_wrap_OBMatrixData_SetData) { { OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; … in XS()
10277 arg1 = reinterpret_cast< OpenBabel::OBMatrixData * >(argp1); { in XS()
10284 XS(_wrap_OBMatrixData_GetData) { { OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; … in XS()
10289 …arg1 = reinterpret_cast< OpenBabel::OBMatrixData * >(argp1); result = ((OpenBabel::OBMatrixData co… in XS()
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H A DOpenBabel.pm2114 package Chemistry::OpenBabel::OBMatrixData;
/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/
H A Dopenbabel-R.cpp3401 OpenBabel::OBMatrixData *toMatrixData(OpenBabel::OBGenericData *data) { in toMatrixData()
3402 return (OpenBabel::OBMatrixData *) data; in toMatrixData()
6959 SWIGEXPORT SEXP R_swig_toMatrixData ( SEXP data) { OpenBabel::OBMatrixData *result = 0 ; in R_swig_toMatrixData()
11717 SWIGEXPORT SEXP R_swig_new_OBMatrixData ( ) { OpenBabel::OBMatrixData *result = 0 ; unsigned int r_… in R_swig_new_OBMatrixData()
11718 …e ; VMAXTYPE r_vmax = vmaxget() ; result = (OpenBabel::OBMatrixData *)new OpenBabel::OBMatrixData(… in R_swig_new_OBMatrixData()
11721 … R_swig_delete_OBMatrixData ( SEXP self) { OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixDat… in R_swig_delete_OBMatrixData()
11728 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; OpenBabel::matrix3x3 arg2 ; void *… in R_swig_OBMatrixData_SetData()
11732 arg1 = reinterpret_cast< OpenBabel::OBMatrixData * >(argp1); { in R_swig_OBMatrixData_SetData()
11740 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; u… in R_swig_OBMatrixData_GetData()
11744 …arg1 = reinterpret_cast< OpenBabel::OBMatrixData * >(argp1); result = ((OpenBabel::OBMatrixData co… in R_swig_OBMatrixData_GetData()
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/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/
H A Dopenbabel-ruby.cpp8143 OpenBabel::OBMatrixData *toMatrixData(OpenBabel::OBGenericData *data) { in toMatrixData()
8144 return (OpenBabel::OBMatrixData *) data; in toMatrixData()
15054 OpenBabel::OBMatrixData *result = 0 ; VALUE vresult = Qnil; if ((argc < 1) || (argc > 1)) { in _wrap_to_matrix_data()
20906 …E _wrap_new_OBMatrixData(int argc, VALUE *argv, VALUE self) { OpenBabel::OBMatrixData *result = 0 ; in _wrap_new_OBMatrixData()
20908 …result = (OpenBabel::OBMatrixData *)new OpenBabel::OBMatrixData(); DATA_PTR(self) = result; return… in _wrap_new_OBMatrixData()
20911 OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *)self; in free_OpenBabel_OBMatrixData()
20916 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; OpenBabel::matrix3x3 arg2 ; void *… in _wrap_OBMatrixData_set_data()
20921 arg1 = reinterpret_cast< OpenBabel::OBMatrixData * >(argp1); { in _wrap_OBMatrixData_set_data()
20929 …OpenBabel::OBMatrixData *arg1 = (OpenBabel::OBMatrixData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; O… in _wrap_OBMatrixData_get_data()
20934 …arg1 = reinterpret_cast< OpenBabel::OBMatrixData * >(argp1); result = ((OpenBabel::OBMatrixData co… in _wrap_OBMatrixData_get_data()
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