Searched refs:targetmol (Results 1 – 5 of 5) sorted by relevance
| /dports/science/openbabel/openbabel-3.1.1/src/math/ |
| H A D | align.cpp | 59 …OBAlign::OBAlign(const OBMol &refmol, const OBMol &targetmol, bool includeH, bool symmetry) : _met… in OBAlign() argument
64 SetTargetMol(targetmol); in OBAlign()
139 void OBAlign::SetTargetMol(const OBMol &targetmol) { in SetTargetMol() argument
140 _ptargetmol = &targetmol; in SetTargetMol()
143 for (unsigned int i=1; i<=targetmol.NumAtoms(); ++i) { in SetTargetMol()
144 atom = targetmol.GetAtom(i); in SetTargetMol()
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/math/ |
| H A D | align.h | 77 OBAlign(const OBMol &refmol, const OBMol &targetmol, bool includeH=false, bool symmetry=true);
109 void SetTargetMol(const OBMol &targetmol);
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| /dports/science/xdrawchem/xdrawchem-a3f74c34eb09fa72ee16848ec6901049ca5309d5/xdrawchem/ |
| H A D | render2d_event.cpp | 115 tmp_pt2->set(targetmol->BoundingBoxAll().center()); in molInfo()
121 targetmol->SelectAll(); in molSelect()
129 targetmol->SelectAll(); in molCut()
136 targetmol->SelectAll(); in molCopy()
323 targetmol = c->insideMolecule(tmp_pt2); in mousePressEvent()
324 if (targetmol != 0) { in mousePressEvent()
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| H A D | render2d.h | 319 Molecule *targetmol; variable
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 27293 SWIGEXPORT SEXP R_swig_new_OBAlign__SWIG_3 ( SEXP refmol, SEXP targetmol, SEXP includeH, SEXP symme… in R_swig_new_OBAlign__SWIG_3() argument
27302 …res2 = SWIG_R_ConvertPtr(targetmol, &argp2, SWIGTYPE_p_OpenBabel__OBMol, 0 ); if (!SWIG_IsOK(res2… in R_swig_new_OBAlign__SWIG_3()
27311 SWIGEXPORT SEXP R_swig_new_OBAlign__SWIG_4 ( SEXP refmol, SEXP targetmol, SEXP includeH) { OpenBabe… in R_swig_new_OBAlign__SWIG_4() argument
27319 …res2 = SWIG_R_ConvertPtr(targetmol, &argp2, SWIGTYPE_p_OpenBabel__OBMol, 0 ); if (!SWIG_IsOK(res2… in R_swig_new_OBAlign__SWIG_4()
27327 SWIGEXPORT SEXP R_swig_new_OBAlign__SWIG_5 ( SEXP refmol, SEXP targetmol) { OpenBabel::OBAlign *res… in R_swig_new_OBAlign__SWIG_5() argument
27335 …res2 = SWIG_R_ConvertPtr(targetmol, &argp2, SWIGTYPE_p_OpenBabel__OBMol, 0 ); if (!SWIG_IsOK(res2… in R_swig_new_OBAlign__SWIG_5()
27400 SWIGEXPORT SEXP R_swig_OBAlign_SetTargetMol ( SEXP self, SEXP targetmol) { OpenBabel::OBAlign *arg1… in R_swig_OBAlign_SetTargetMol() argument
27406 …res2 = SWIG_R_ConvertPtr(targetmol, &argp2, SWIGTYPE_p_OpenBabel__OBMol, 0 ); if (!SWIG_IsOK(res2… in R_swig_OBAlign_SetTargetMol()
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