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Searched refs:OBGenericData (Results 1 – 25 of 58) sorted by relevance

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/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dgeneric.h45 class OBAPI OBCommentData : public OBGenericData
112 class OBAPI OBPairData : public OBGenericData
153 class OBAPI OBSetData : public OBGenericData
156 std::vector<OBGenericData *> _vdata;
162 void AddData(OBGenericData *d) in AddData()
177 OBGenericData *GetData(const char *s) in GetData()
179 std::vector<OBGenericData*>::iterator i; in GetData()
191 std::vector<OBGenericData*>::iterator i; in GetData()
219 void DeleteData(OBGenericData *gd) in DeleteData()
297 class OBAPI OBUnitCell: public OBGenericData
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H A Dbase.h188 class OBAPI OBGenericData
195 OBGenericData(const std::string attr = "undefined",
209 virtual OBGenericData* Clone(OBBase* /*parent*/) const in Clone()
211 virtual ~OBGenericData() {} in ~OBGenericData()
235 typedef std::vector<OBGenericData*>::iterator OBDataIterator;
246 std::vector<OBGenericData*>::iterator m; in ~OBBase()
300 void DeleteData(OBGenericData*);
306 void SetData(OBGenericData *d) in SetData()
322 OBGenericData *GetData(const char *);
330 std::vector<OBGenericData*> GetData(DataOrigin source);
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H A Dkinetics.h36 class OBRateData : public OBGenericData
44 virtual OBGenericData* Clone(OBBase* parent) const{return new OBRateData(*this);} in Clone()
48 OBRateData():OBGenericData("Rate data", RateData) in OBRateData()
134 class OBNasaThermoData : public OBGenericData
144 virtual OBGenericData* Clone(OBBase* parent) const{return new OBNasaThermoData(*this);} in Clone()
H A Dalias.h52 class OBCOMMON AliasData : public OBGenericData
61 AliasData(): OBGenericData("Alias", AliasDataType){ } in AliasData()
63 virtual OBGenericData* Clone(OBBase* /*parent*/) const{return new AliasData(*this);} in Clone()
H A Drotamer.h35 class OBAPI OBRotamerList : public OBGenericData
60 virtual OBGenericData* Clone(OBBase* parent) const;
H A Dgriddata.h39 class OBAPI OBGridData : public OBGenericData
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dbase.cpp129 OBGenericData *OBBase::GetData(const string &s) in GetData()
141 OBGenericData *OBBase::GetData(const char *s) in GetData()
152 OBGenericData *OBBase::GetData(const unsigned int dt) in GetData()
163 std::vector<OBGenericData *> matches; in GetAllData()
174 std::vector<OBGenericData*> OBBase::GetData(DataOrigin source) in GetData()
186 void OBBase::CloneData(OBGenericData *d) in CloneData()
193 OBGenericData *clone = d->Clone(this); in CloneData()
202 vector<OBGenericData*> vdata; in DeleteData()
212 void OBBase::DeleteData(vector<OBGenericData*> &vg) in DeleteData()
214 vector<OBGenericData*> vdata; in DeleteData()
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H A Dgeneric.cpp166 OBGenericData::OBGenericData(const std::string attr, const unsigned int type, in OBGenericData() function in OpenBabel::OBGenericData
200 OBGenericData(src), _data(src._data) in OBCommentData()
234 OBGenericData("PairData", OBGenericDataType::PairData) in OBPairData()
255 OBGenericData("UnitCell", OBGenericDataType::UnitCell), in OBUnitCell()
264 OBGenericData("UnitCell", OBGenericDataType::UnitCell), in OBUnitCell()
758 OBGenericData(src._attr, src._type, src._source), in OBSymmetryData()
819 : OBGenericData(src), //chain to base class in OBRingData()
856 OBGenericData::operator =(src); in operator =()
1030 : OBGenericData(src), _angles(src._angles) in OBAngleData()
1292 : OBGenericData(src), _torsions(src._torsions) in OBTorsionData()
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H A Ddata_utilities.cpp105 std::vector<OpenBabel::OBGenericData*> obdata = mol.GetData(); in extract_thermochemistry()
106 for(std::vector<OpenBabel::OBGenericData*>::iterator j = obdata.begin(); (j<obdata.end()); ++j) in extract_thermochemistry()
H A Dreactionfacade.cpp192 OBGenericData *data = atom->GetData(idtype); in GetId()
218 OBGenericData *data; in IsValid()
303 OBGenericData *data = atom->GetData(idtype); in SetId()
H A Dobmolecformat.cpp363 vector<OBGenericData*>::iterator igd; in MakeCombinedMolecule()
368 OBGenericData* pData = pNewMol->GetData(datatype); in MakeCombinedMolecule()
377 OBGenericData* pCopiedData = (*igd)->Clone(pNewMol); in MakeCombinedMolecule()
/dports/science/openbabel/openbabel-3.1.1/test/
H A Dstereoperceptiontest.cpp28 std::vector<OBGenericData *> stereoData = mol.GetAllData(OBGenericDataType::StereoData); in test_singleTetrahedral()
32 …for (std::vector<OBGenericData*>::iterator data = stereoData.begin(); data != stereoData.end(); ++… in test_singleTetrahedral()
83 std::vector<OBGenericData *> stereoData = mol.GetAllData(OBGenericDataType::StereoData); in test_singleCisTrans()
87 …for (std::vector<OBGenericData*>::iterator data = stereoData.begin(); data != stereoData.end(); ++… in test_singleCisTrans()
171 std::vector<OBGenericData *> stereoData = mol.GetAllData(OBGenericDataType::StereoData); in test_noStereo()
H A Dsmilestest.cpp33 std::vector<OBGenericData *> stereoData = mol.GetAllData(OBGenericDataType::StereoData); in testTetrahedralStereo1()
76 std::vector<OBGenericData *> stereoData = mol.GetAllData(OBGenericDataType::StereoData); in genericSmilesCanonicalTest()
84 …for (std::vector<OBGenericData*>::iterator data = stereoData.begin(); data != stereoData.end(); ++… in genericSmilesCanonicalTest()
175 …for (std::vector<OBGenericData*>::iterator data = stereoData.begin(); data != stereoData.end(); ++… in genericSmilesCanonicalTest()
/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/
H A Dopenbabel-csharp.cpp5132 OpenBabel::OBGenericData **arg2 = 0 ; OpenBabel::OBGenericData *temp2 = 0 ; in CSharp_OpenBabel_VectorpData_Add()
5181 OpenBabel::OBGenericData **arg3 = 0 ; OpenBabel::OBGenericData *temp3 = 0 ; in CSharp_OpenBabel_VectorpData_setitem()
5205 OpenBabel::OBGenericData **arg3 = 0 ; OpenBabel::OBGenericData *temp3 = 0 ; in CSharp_OpenBabel_VectorpData_Insert()
5233 OpenBabel::OBGenericData **arg1 = 0 ; int arg2 ; OpenBabel::OBGenericData *temp1 = 0 ; in CSharp_OpenBabel_VectorpData_Repeat()
5262 OpenBabel::OBGenericData **arg2 = 0 ; OpenBabel::OBGenericData *temp2 = 0 ; bool result; in CSharp_OpenBabel_VectorpData_Contains()
5269 OpenBabel::OBGenericData **arg2 = 0 ; OpenBabel::OBGenericData *temp2 = 0 ; int result; in CSharp_OpenBabel_VectorpData_IndexOf()
5276 OpenBabel::OBGenericData **arg2 = 0 ; OpenBabel::OBGenericData *temp2 = 0 ; int result; in CSharp_OpenBabel_VectorpData_LastIndexOf()
5283 OpenBabel::OBGenericData **arg2 = 0 ; OpenBabel::OBGenericData *temp2 = 0 ; bool result; in CSharp_OpenBabel_VectorpData_Remove()
6587 …OpenBabel::OBGenericData *result = 0 ; result = (OpenBabel::OBGenericData *)new OpenBabel::OBGener… in CSharp_OpenBabel_new_OBGenericData__SWIG_3()
6590 …OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; arg1 = (OpenBabel::OBGenericData… in CSharp_OpenBabel_delete_OBGenericData()
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/dports/science/openbabel/openbabel-3.1.1/scripts/
H A Dopenbabel-mono.i235 SWIG_STD_VECTOR_SPECIALIZE_MINIMUM(OBGenericData, OpenBabel::OBGenericData*);
236 %template (vectorpData) std::vector<OpenBabel::OBGenericData*>;
259 %extend OpenBabel::OBGenericData {
H A Dopenbabel-perl.i121 VECTORTEMPLATE_WRAP(pOBGenericData, OpenBabel::OBGenericData*)
127 OpenBabel::OB ## subclass *to ## subclass(OpenBabel::OBGenericData *data) { in subclass()
133 OpenBabel::AliasData *toAliasData(OpenBabel::OBGenericData *data) { in toAliasData()
H A Dopenbabel-php.i160 VECTORTEMPLATE_WRAP(pOBGenericData, OpenBabel::OBGenericData*)
170 OpenBabel::OB ## subclass *to ## subclass(OpenBabel::OBGenericData *data) { in subclass()
176 OpenBabel::AliasData *toAliasData(OpenBabel::OBGenericData *data) { in toAliasData()
H A Dopenbabel-csharp.i162 %typemap(cscode) OpenBabel::OBGenericData
165 public virtual DType Downcast<DType>() where DType : OBGenericData
173 …System.Reflection.MethodInfo castMethod = typeof(OBGenericData).GetMethod(castMethodName, System.R…
717 %template (VectorpData) std::vector<OpenBabel::OBGenericData*>;
793 %csmethodmodifiers OpenBabel::OBGenericData::To ## subclass() "private";
794 %extend OpenBabel::OBGenericData {
/dports/science/openbabel/openbabel-3.1.1/src/stereo/
H A Dfacade.cpp138 std::vector<OBGenericData *> stereoData = m_mol->GetAllData(OBGenericDataType::StereoData); in InitMaps()
140 std::vector<OBGenericData*>::iterator data; in InitMaps()
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dmdlformat.cpp972 OBGenericData *data = atom->GetData("Atom Class"); in GetNumberedRGroup()
1009 OBGenericData* gd = mol.GetData("MOL Chiral Flag"); in GetChiralFlagFromGenericData()
1029 std::vector<OBGenericData *> stereoData = mol.GetAllData(OBGenericDataType::StereoData); in GetChiralFlagFromGenericData()
1030 std::vector<OBGenericData*>::iterator data; in GetChiralFlagFromGenericData()
1193 OBGenericData *data = atom->GetData("Atom Class"); in WriteMolecule()
1389 vector<OBGenericData*>::iterator k; in WriteMolecule()
1390 vector<OBGenericData*> vdata = mol.GetData(); in WriteMolecule()
1805 std::vector<OBGenericData*> vdata = mol.GetAllData(OBGenericDataType::StereoData); in GetParity()
1848 std::vector<OBGenericData*> vdata = mol.GetAllData(OBGenericDataType::StereoData); in TetStereoFromParity()
1972 std::vector<OBGenericData*>::iterator data; in CisTransFromUpDown()
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/dports/science/openbabel/openbabel-3.1.1/scripts/java/
H A Dopenbabel-java.cpp1229 …std::vector< OpenBabel::OBGenericData * > *arg1 = (std::vector< OpenBabel::OBGenericData * > *) 0 ; in Java_org_openbabel_openbabel_1javaJNI_vectorpOBGenericData_1reserve()
1457 jlong jresult = 0 ; OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; in Java_org_openbabel_openbabel_1javaJNI_toExternalBondData()
1470 jlong jresult = 0 ; OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; in Java_org_openbabel_openbabel_1javaJNI_toNasaThermoData()
2532 result = (OpenBabel::OBGenericData *)new OpenBabel::OBGenericData(arg1,arg2); in Java_org_openbabel_openbabel_1javaJNI_new_1OBGenericData_1_1SWIG_11()
2539 …result = (OpenBabel::OBGenericData *)new OpenBabel::OBGenericData(arg1); *(OpenBabel::OBGenericDat… in Java_org_openbabel_openbabel_1javaJNI_new_1OBGenericData_1_1SWIG_12()
2543 …result = (OpenBabel::OBGenericData *)new OpenBabel::OBGenericData(); *(OpenBabel::OBGenericData **… in Java_org_openbabel_openbabel_1javaJNI_new_1OBGenericData_1_1SWIG_13()
2546 jlong jresult = 0 ; OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; in Java_org_openbabel_openbabel_1javaJNI_OBGenericData_1Clone()
2549 result = (OpenBabel::OBGenericData *)((OpenBabel::OBGenericData const *)arg1)->Clone(arg2); in Java_org_openbabel_openbabel_1javaJNI_OBGenericData_1Clone()
2552 OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; (void)jenv; (void)jcls; in Java_org_openbabel_openbabel_1javaJNI_delete_1OBGenericData()
2670 …or< OpenBabel::OBGenericData * > **)&jresult = new std::vector< OpenBabel::OBGenericData * >((cons… in Java_org_openbabel_openbabel_1javaJNI_OBBase_1GetAllData()
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/dports/science/openbabel/openbabel-3.1.1/include/openbabel/stereo/
H A Dstereo.h321 class OBAPI OBStereoBase : public OBGenericData
331 OBGenericData("StereoData", OBGenericDataType::StereoData, perceived), in OBStereoBase()
H A Dsquareplanar.h237 OBGenericData* Clone(OBBase *mol) const;
H A Dcistrans.h269 OBGenericData* Clone(OBBase *mol) const;
/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/
H A Dopenbabel-ruby.cpp7944 …:OBGenericData*,std::allocator< OpenBabel::OBGenericData * > >* r = new std::vector< OpenBabel::OB… in std_vector_Sl_OpenBabel_OBGenericData_Sm__Sg__select()
8085 …:OBGenericData*,std::allocator< OpenBabel::OBGenericData * > >* r = new std::vector< OpenBabel::OB… in std_vector_Sl_OpenBabel_OBGenericData_Sm__Sg__reject()
8103 …OBGenericData*,std::allocator< OpenBabel::OBGenericData * > >::value_type val = swig::as<std::vect… in std_vector_Sl_OpenBabel_OBGenericData_Sm__Sg__unshift()
14812 …::OBGenericData*,std::allocator< OpenBabel::OBGenericData * > > *ptr = (std::vector< OpenBabel::OB… in _wrap_VectorpOBGenericData___setitem____SWIG_1()
14946 …::OBGenericData*,std::allocator< OpenBabel::OBGenericData * > > *ptr = (std::vector< OpenBabel::OB… in _wrap_new_VectorpOBGenericData__SWIG_1()
14952 …std::vector< OpenBabel::OBGenericData * > *)new std::vector< OpenBabel::OBGenericData * >((std::ve… in _wrap_new_VectorpOBGenericData__SWIG_1()
15007 OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; in _wrap_to_angle_data()
15016 OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; in _wrap_to_comment_data()
15025 OpenBabel::OBGenericData *arg1 = (OpenBabel::OBGenericData *) 0 ; void *argp1 = 0 ; int res1 = 0 ; in _wrap_to_conformer_data()
17342 result = (OpenBabel::OBGenericData *)((OpenBabel::OBGenericData const *)arg1)->Clone(arg2); in _wrap_OBGenericData_clone()
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