| /dports/science/openbabel/openbabel-3.1.1/src/forcefields/ |
| H A D | forcefieldgaff.cpp | 585 bondcalc.SetupPointers(); in SetupCalculations()
784 oopcalc.SetupPointers(); in SetupCalculations()
798 oopcalc.SetupPointers(); in SetupCalculations()
812 oopcalc.SetupPointers(); in SetupCalculations()
826 oopcalc.SetupPointers(); in SetupCalculations()
840 oopcalc.SetupPointers(); in SetupCalculations()
854 oopcalc.SetupPointers(); in SetupCalculations()
868 oopcalc.SetupPointers(); in SetupCalculations()
882 oopcalc.SetupPointers(); in SetupCalculations()
896 oopcalc.SetupPointers(); in SetupCalculations()
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| H A D | forcefieldghemical.cpp | 475 bondcalc.SetupPointers(); in SetupCalculations()
490 bondcalc.SetupPointers(); in SetupCalculations()
540 anglecalc.SetupPointers(); in SetupCalculations()
556 anglecalc.SetupPointers(); in SetupCalculations()
622 torsioncalc.SetupPointers(); in SetupCalculations()
673 torsioncalc.SetupPointers(); in SetupCalculations()
776 vdwcalc.SetupPointers(); in SetupCalculations()
828 elecalc.SetupPointers(); in SetupCalculations()
836 bool OBForceFieldGhemical::SetupPointers() in SetupPointers() function in OpenBabel::OBForceFieldGhemical
839 _bondcalculations[i].SetupPointers(); in SetupPointers()
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| H A D | forcefielduff.cpp | 661 vdwcalc.SetupPointers(); in SetupVDWCalculation()
968 bondcalc.SetupPointers(); in SetupCalculations()
1185 anglecalc.SetupPointers(); in SetupCalculations()
1331 torsioncalc.SetupPointers(); in SetupCalculations()
1453 oopcalc.SetupPointers(); in SetupCalculations()
1460 oopcalc.SetupPointers(); in SetupCalculations()
1468 oopcalc.SetupPointers(); in SetupCalculations()
1584 elecalc.SetupPointers(); in SetupElectrostatics()
1591 bool OBForceFieldUFF::SetupPointers() in SetupPointers() function in OpenBabel::OBForceFieldUFF
1600 _oopcalculations[i].SetupPointers(); in SetupPointers()
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| H A D | forcefieldmmff94.cpp | 2763 bondcalc.SetupPointers(); in SetupCalculations()
2773 bondcalc.SetupPointers(); in SetupCalculations()
2930 anglecalc.SetupPointers(); in SetupCalculations()
2984 strbndcalc.SetupPointers(); in SetupCalculations()
3347 torsioncalc.SetupPointers(); in SetupCalculations()
3428 oopcalc.SetupPointers(); in SetupCalculations()
3435 oopcalc.SetupPointers(); in SetupCalculations()
3443 oopcalc.SetupPointers(); in SetupCalculations()
3457 oopcalc.SetupPointers(); in SetupCalculations()
3608 vdwcalc.SetupPointers(); in SetupCalculations()
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| H A D | forcefieldghemical.h | 93 bool SetupPointers();
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| H A D | forcefieldgaff.h | 94 bool SetupPointers();
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| H A D | forcefielduff.h | 102 bool SetupPointers();
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| H A D | forcefieldmmff94.h | 126 bool SetupPointers();
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| /dports/science/openbabel/openbabel-3.1.1/include/openbabel/ |
| H A D | forcefield.h | 156 virtual void SetupPointers() in SetupPointers() function
185 virtual void SetupPointers() in SetupPointers() function
216 void SetupPointers() in SetupPointers() function
665 virtual bool SetupPointers() { return false; } in SetupPointers() function
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | confsearch.cpp | 349 SetupPointers(); in DiverseConfGen()
372 SetupPointers(); in DiverseConfGen()
425 SetupPointers(); in DiverseConfGen()
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| H A D | forcefield.cpp | 1133 SetupPointers(); // update pointers to atom positions in the OBFFCalculation objects in SetConformers()
1256 SetupPointers(); // update pointers to atom positions in the OBFFCalculation objects in SystematicRotorSearchNextConformer()
1263 SetupPointers(); // update pointers to atom positions in the OBFFCalculation objects in SystematicRotorSearchNextConformer()
1330 SetupPointers(); in FastRotorSearch()
1383 SetupPointers(); in FastRotorSearch()
1419 SetupPointers(); in FastRotorSearch()
1522 SetupPointers(); // update pointers to atom positions in the OBFFCalculation objects in RandomRotorSearchNextConformer()
1529 SetupPointers(); // update pointers to atom positions in the OBFFCalculation objects in RandomRotorSearchNextConformer()
1623 SetupPointers(); in WeightedRotorSearch()
1779 SetupPointers(); // update pointers to atom positions in the OBFFCalculation objects in WeightedRotorSearch()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/perl/ |
| H A D | OpenBabel.pm | 3855 *SetupPointers = *Chemistry::OpenBabelc::OBFFCalculation2_SetupPointers;
4134 *SetupPointers = *Chemistry::OpenBabelc::OBForceField_SetupPointers;
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| H A D | openbabel-perl.cpp | 21954 …arg1 = reinterpret_cast< OpenBabel::OBFFCalculation2 * >(argp1); (arg1)->SetupPointers(); ST(argvi… in XS()
22982 …rg1 = reinterpret_cast< OpenBabel::OBForceField * >(argp1); result = (bool)(arg1)->SetupPointers(); in XS()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/ |
| H A D | openbabel.py | 3288 OBFFCalculation2.SetupPointers = new_instancemethod(_openbabel.OBFFCalculation2_SetupPointers, None…
3430 OBForceField.SetupPointers = new_instancemethod(_openbabel.OBForceField_SetupPointers, None, OBForc…
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| H A D | openbabel-python.cpp | 33552 …arg1 = reinterpret_cast< OpenBabel::OBFFCalculation2 * >(argp1); (arg1)->SetupPointers(); resultob… in _wrap_OBFFCalculation2_SetupPointers()
34627 …rg1 = reinterpret_cast< OpenBabel::OBForceField * >(argp1); result = (bool)(arg1)->SetupPointers(); in _wrap_OBForceField_SetupPointers()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/csharp/ |
| H A D | openbabel-csharp.cpp | 10943 (arg1)->SetupPointers(); } in CSharp_OpenBabel_OBFFCalculation2_SetupPointers()
11302 result = (bool)(arg1)->SetupPointers(); jresult = result; return jresult; } in CSharp_OpenBabel_OBForceField_SetupPointers()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/java/ |
| H A D | openbabel-java.cpp | 9713 arg1 = *(OpenBabel::OBFFCalculation2 **)&jarg1; (arg1)->SetupPointers(); } in Java_org_openbabel_openbabel_1javaJNI_OBFFCalculation2_1SetupPointers()
10130 (void)jarg1_; arg1 = *(OpenBabel::OBForceField **)&jarg1; result = (bool)(arg1)->SetupPointers(); in Java_org_openbabel_openbabel_1javaJNI_OBForceField_1SetupPointers()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/ |
| H A D | openbabel-R.cpp | 24494 …arg1 = reinterpret_cast< OpenBabel::OBFFCalculation2 * >(argp1); (arg1)->SetupPointers(); r_ans = … in R_swig_OBFFCalculation2_SetupPointers()
25369 …rg1 = reinterpret_cast< OpenBabel::OBForceField * >(argp1); result = (bool)(arg1)->SetupPointers(); in R_swig_OBForceField_SetupPointers()
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| /dports/science/openbabel/openbabel-3.1.1/scripts/ruby/ |
| H A D | openbabel-ruby.cpp | 32470 …arg1 = reinterpret_cast< OpenBabel::OBFFCalculation2 * >(argp1); (arg1)->SetupPointers(); return Q… in _wrap_OBFFCalculation2_setup_pointers()
33530 …rg1 = reinterpret_cast< OpenBabel::OBForceField * >(argp1); result = (bool)(arg1)->SetupPointers(); in _wrap_OBForceField_setup_pointers()
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