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

/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/
H A DAllChem.py323 ff.AddDistanceConstraint(idxI, idxJ, d, d, 100.)
340 ff.AddDistanceConstraint(pIdx, match[i], 0, 0, 100.)
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/Pharm3D/
H A DEmbedLib.py566 ff.AddDistanceConstraint(i, j, minV, maxV, forceConstant)
585 ff.AddDistanceConstraint(i, idx, exVol.exclusionDist, 1000, forceConstant)
590 ff.AddDistanceConstraint(i, idx, bm[exVol.index, i], bm[i, exVol.index], forceConstant)
/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dforcefield.h335 void AddDistanceConstraint(int a, int b, double length);
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp627 void OBFFConstraints::AddDistanceConstraint(int a, int b, double length) in AddDistanceConstraint() function in OpenBabel::OBFFConstraints
/dports/science/openbabel/openbabel-3.1.1/scripts/perl/
H A DOpenBabel.pm4071 *AddDistanceConstraint = *Chemistry::OpenBabelc::OBFFConstraints_AddDistanceConstraint;
H A Dopenbabel-perl.cpp22595 …arg4 = static_cast< double >(val4); (arg1)->AddDistanceConstraint(arg2,arg3,arg4); ST(argvi) = sv_… in XS()
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A Dopenbabel.py3365 OBFFConstraints.AddDistanceConstraint = new_instancemethod(_openbabel.OBFFConstraints_AddDistanceCo…
H A Dopenbabel-python.cpp34252 …arg4 = static_cast< double >(val4); (arg1)->AddDistanceConstraint(arg2,arg3,arg4); resultobj = SWI… in _wrap_OBFFConstraints_AddDistanceConstraint()
/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/
H A Dopenbabel-csharp.cpp11173 (arg1)->AddDistanceConstraint(arg2,arg3,arg4); } in CSharp_OpenBabel_OBFFConstraints_AddDistanceConstraint()
/dports/science/openbabel/openbabel-3.1.1/scripts/java/
H A Dopenbabel-java.cpp9980 arg4 = (double)jarg4; (arg1)->AddDistanceConstraint(arg2,arg3,arg4); } in Java_org_openbabel_openbabel_1javaJNI_OBFFConstraints_1AddDistanceConstraint()
/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/
H A Dopenbabel-R.cpp25078 …(arg1)->AddDistanceConstraint(arg2,arg3,arg4); r_ans = R_NilValue; vmaxset(r_vmax); if(r_nprotect)… in R_swig_OBFFConstraints_AddDistanceConstraint()
/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/
H A Dopenbabel-ruby.cpp33156 …arg4 = static_cast< double >(val4); (arg1)->AddDistanceConstraint(arg2,arg3,arg4); return Qnil; fa… in _wrap_OBFFConstraints_add_distance_constraint()