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Searched refs:IgnoreCalculation (Results 1 – 14 of 14) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dforcefield.h1461 static bool IgnoreCalculation(int a, int b);
1463 static bool IgnoreCalculation(int a, int b, int c);
1465 static bool IgnoreCalculation(int a, int b, int c, int d);
/dports/science/openbabel/openbabel-3.1.1/src/forcefields/
H A Dforcefieldghemical.cpp39 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
104 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c)) { in Compute()
174 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c, idx_d)) { in Compute()
255 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
329 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
H A Dforcefielduff.cpp51 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
118 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c)) { in Compute()
244 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c, idx_d)) { in Compute()
341 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c, idx_d)) { in Compute()
413 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
504 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
H A Dforcefieldgaff.cpp40 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
105 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c)) { in Compute()
175 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c, idx_d)) { in Compute()
277 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c, idx_d)) { in Compute()
351 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
426 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
H A Dforcefieldmmff94.cpp108 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
202 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c)) { in Compute()
319 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c)) { in Compute()
454 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c, idx_d)) { in Compute()
566 if (OBForceField::IgnoreCalculation(idx_a, idx_b, idx_c, idx_d)) { in Compute()
656 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
757 if (OBForceField::IgnoreCalculation(idx_a, idx_b)) { in Compute()
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dforcefield.cpp386 bool OBForceField::IgnoreCalculation(int a, int b) in IgnoreCalculation() function in OpenBabel::OBForceField
399 bool OBForceField::IgnoreCalculation(int a, int b, int c) in IgnoreCalculation() function in OpenBabel::OBForceField
401 if (OBForceField::IgnoreCalculation(a, c)) in IgnoreCalculation()
409 bool OBForceField::IgnoreCalculation(int a, int b, int c, int d) in IgnoreCalculation() function in OpenBabel::OBForceField
411 if (OBForceField::IgnoreCalculation(a, b, c)) in IgnoreCalculation()
/dports/science/openbabel/openbabel-3.1.1/scripts/perl/
H A DOpenBabel.pm4211 *IgnoreCalculation = *Chemistry::OpenBabelc::OBForceField_IgnoreCalculation;
H A Dopenbabel-perl.cpp24669 …arg2 = static_cast< int >(val2); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in XS()
24681 …arg3 = static_cast< int >(val3); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in XS()
24695 …arg4 = static_cast< int >(val4); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in XS()
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A Dopenbabel.py3397 IgnoreCalculation = staticmethod(_openbabel.OBForceField_IgnoreCalculation) variable in OBForceField
H A Dopenbabel-python.cpp36073 …arg2 = static_cast< int >(val2); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in _wrap_OBForceField_IgnoreCalculation__SWIG_0()
36084 …arg3 = static_cast< int >(val3); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in _wrap_OBForceField_IgnoreCalculation__SWIG_1()
36097 …arg4 = static_cast< int >(val4); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in _wrap_OBForceField_IgnoreCalculation__SWIG_2()
/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/
H A Dopenbabel-csharp.cpp11718 …result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,arg2); jresult = result; return jr… in CSharp_OpenBabel_OBForceField_IgnoreCalculation__SWIG_0()
11721 …arg3 = (int)jarg3; result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,arg2,arg3); jre… in CSharp_OpenBabel_OBForceField_IgnoreCalculation__SWIG_1()
11725 …arg3 = (int)jarg3; arg4 = (int)jarg4; result = (bool)OpenBabel::OBForceField::IgnoreCalculation(… in CSharp_OpenBabel_OBForceField_IgnoreCalculation__SWIG_2()
/dports/science/openbabel/openbabel-3.1.1/scripts/java/
H A Dopenbabel-java.cpp10608 …result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,arg2); jresult = (jboolean)result; … in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1IgnoreCalculation_1_1SWIG_10()
10611 …arg2 = (int)jarg2; arg3 = (int)jarg3; result = (bool)OpenBabel::OBForceField::IgnoreCalculation(… in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1IgnoreCalculation_1_1SWIG_11()
10616 …result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,arg2,arg3,arg4); jresult = (jboolea… in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1IgnoreCalculation_1_1SWIG_12()
/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/
H A Dopenbabel-R.cpp26333 …result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,arg2); r_ans = Rf_ScalarLogical(res… in R_swig_OBForceField_IgnoreCalculation__SWIG_0()
26338 …result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,arg2,arg3); r_ans = Rf_ScalarLogica… in R_swig_OBForceField_IgnoreCalculation__SWIG_1()
26344 …result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,arg2,arg3,arg4); r_ans = Rf_ScalarL… in R_swig_OBForceField_IgnoreCalculation__SWIG_2()
/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/
H A Dopenbabel-ruby.cpp34860 …arg2 = static_cast< int >(val2); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in _wrap_OBForceField_ignore_calculation__SWIG_0()
34872 …arg3 = static_cast< int >(val3); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in _wrap_OBForceField_ignore_calculation__SWIG_1()
34886 …arg4 = static_cast< int >(val4); result = (bool)OpenBabel::OBForceField::IgnoreCalculation(arg1,ar… in _wrap_OBForceField_ignore_calculation__SWIG_2()