Searched refs:RandomRotorSearch (Results 1 – 11 of 11) sorted by relevance
/dports/science/openbabel/openbabel-3.1.1/src/ops/ |
H A D | conformer.cpp | 181 pFF->RandomRotorSearch(numConformers, 10, rings); in Do()
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/dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
H A D | forcefield.h | 1114 void RandomRotorSearch(unsigned int conformers, unsigned int geomSteps = 2500,
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/dports/science/openbabel/openbabel-3.1.1/src/ |
H A D | forcefield.cpp | 1546 void OBForceField::RandomRotorSearch(unsigned int conformers, unsigned int geomSteps, in RandomRotorSearch() function in OpenBabel::OBForceField
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/dports/science/openbabel/openbabel-3.1.1/scripts/perl/ |
H A D | OpenBabel.pm | 4187 *RandomRotorSearch = *Chemistry::OpenBabelc::OBForceField_RandomRotorSearch;
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H A D | openbabel-perl.cpp | 23890 …arg4 = static_cast< bool >(val4); (arg1)->RandomRotorSearch(arg2,arg3,arg4); ST(argvi) = sv_newmor… in XS() 23904 …arg3 = static_cast< unsigned int >(val3); (arg1)->RandomRotorSearch(arg2,arg3); ST(argvi) = sv_new… in XS() 23914 …arg2 = static_cast< unsigned int >(val2); (arg1)->RandomRotorSearch(arg2); ST(argvi) = sv_newmorta… in XS()
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/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
H A D | openbabel.py | 3483 OBForceField.RandomRotorSearch = new_instancemethod(_openbabel.OBForceField_RandomRotorSearch, None…
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H A D | openbabel-python.cpp | 35391 …arg4 = static_cast< bool >(val4); (arg1)->RandomRotorSearch(arg2,arg3,arg4); resultobj = SWIG_Py_V… in _wrap_OBForceField_RandomRotorSearch__SWIG_0() 35404 …arg3 = static_cast< unsigned int >(val3); (arg1)->RandomRotorSearch(arg2,arg3); resultobj = SWIG_P… in _wrap_OBForceField_RandomRotorSearch__SWIG_1() 35414 …arg2 = static_cast< unsigned int >(val2); (arg1)->RandomRotorSearch(arg2); resultobj = SWIG_Py_Voi… in _wrap_OBForceField_RandomRotorSearch__SWIG_2()
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/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/ |
H A D | openbabel-csharp.cpp | 11554 arg4 = jarg4 ? true : false; (arg1)->RandomRotorSearch(arg2,arg3,arg4); } in CSharp_OpenBabel_OBForceField_RandomRotorSearch__SWIG_0() 11558 (arg1)->RandomRotorSearch(arg2,arg3); } in CSharp_OpenBabel_OBForceField_RandomRotorSearch__SWIG_1() 11561 arg2 = (unsigned int)jarg2; (arg1)->RandomRotorSearch(arg2); } in CSharp_OpenBabel_OBForceField_RandomRotorSearch__SWIG_2()
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/dports/science/openbabel/openbabel-3.1.1/scripts/java/ |
H A D | openbabel-java.cpp | 10420 …arg3 = (unsigned int)jarg3; arg4 = jarg4 ? true : false; (arg1)->RandomRotorSearch(arg2,arg3,arg… in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1RandomRotorSearch_1_1SWIG_10() 10424 arg3 = (unsigned int)jarg3; (arg1)->RandomRotorSearch(arg2,arg3); } in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1RandomRotorSearch_1_1SWIG_11() 10427 …OpenBabel::OBForceField **)&jarg1; arg2 = (unsigned int)jarg2; (arg1)->RandomRotorSearch(arg2); } in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1RandomRotorSearch_1_1SWIG_12()
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/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/ |
H A D | openbabel-ruby.cpp | 34294 …arg4 = static_cast< bool >(val4); (arg1)->RandomRotorSearch(arg2,arg3,arg4); return Qnil; fail: re… in _wrap_OBForceField_random_rotor_search__SWIG_0() 34306 …arg3 = static_cast< unsigned int >(val3); (arg1)->RandomRotorSearch(arg2,arg3); return Qnil; fail:… in _wrap_OBForceField_random_rotor_search__SWIG_1() 34316 …arg2 = static_cast< unsigned int >(val2); (arg1)->RandomRotorSearch(arg2); return Qnil; fail: retu… in _wrap_OBForceField_random_rotor_search__SWIG_2()
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/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
H A D | openbabel-R.cpp | 25918 …arg3 = static_cast< unsigned int >(val3); (arg1)->RandomRotorSearch(arg2,arg3); r_ans = R_NilValue… in R_swig_OBForceField_RandomRotorSearch__SWIG_0() 25928 …arg2 = static_cast< unsigned int >(val2); (arg1)->RandomRotorSearch(arg2); r_ans = R_NilValue; vma… in R_swig_OBForceField_RandomRotorSearch__SWIG_1()
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