Searched refs:LineSearchTakeStep (Results 1 – 10 of 10) sorted by relevance
| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | forcefield.cpp | 2438 LineSearchTakeStep(origCoords, direction, step); in Newton2NumLineSearch()
2451 LineSearchTakeStep(origCoords, direction, step+delta); in Newton2NumLineSearch()
2455 LineSearchTakeStep(origCoords, direction, step+delta*2.0); in Newton2NumLineSearch()
2474 LineSearchTakeStep(origCoords, direction, step); in Newton2NumLineSearch()
2485 LineSearchTakeStep(origCoords, direction, opt_step); in Newton2NumLineSearch()
2494 void OBForceField::LineSearchTakeStep(double* origCoords, double *direction, double step) in LineSearchTakeStep() function in OpenBabel::OBForceField
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | forcefield.h | 1252 void LineSearchTakeStep(double *origCoords, double *direction, double step);
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| /dports/science/openbabel/openbabel-3.1.1/scripts/perl/ |
| H A D | OpenBabel.pm | 4195 *LineSearchTakeStep = *Chemistry::OpenBabelc::OBForceField_LineSearchTakeStep;
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| H A D | openbabel-perl.cpp | 24199 …arg4 = static_cast< double >(val4); (arg1)->LineSearchTakeStep(arg2,arg3,arg4); ST(argvi) = sv_new… in XS()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
| H A D | openbabel.py | 3493 OBForceField.LineSearchTakeStep = new_instancemethod(_openbabel.OBForceField_LineSearchTakeStep, No…
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| H A D | openbabel-python.cpp | 35710 …arg4 = static_cast< double >(val4); (arg1)->LineSearchTakeStep(arg2,arg3,arg4); resultobj = SWIG_P… in _wrap_OBForceField_LineSearchTakeStep()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/csharp/ |
| H A D | openbabel-csharp.cpp | 11620 arg4 = (double)jarg4; (arg1)->LineSearchTakeStep(arg2,arg3,arg4); } in CSharp_OpenBabel_OBForceField_LineSearchTakeStep()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/java/ |
| H A D | openbabel-java.cpp | 10508 arg3 = *(double **)&jarg3; arg4 = (double)jarg4; (arg1)->LineSearchTakeStep(arg2,arg3,arg4); } in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1LineSearchTakeStep()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 26110 …(arg1)->LineSearchTakeStep(arg2,arg3,arg4); r_ans = R_NilValue; free(arg2); free(arg3); vmaxset(r_… in R_swig_OBForceField_LineSearchTakeStep()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/ruby/ |
| H A D | openbabel-ruby.cpp | 34517 …arg4 = static_cast< double >(val4); (arg1)->LineSearchTakeStep(arg2,arg3,arg4); return Qnil; fail:… in _wrap_OBForceField_line_search_take_step()
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