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Searched defs:chargeSum (Results 1 – 6 of 6) sorted by relevance

/dports/science/ergo/ergo-3.8/source/integrals/
H A Dorganize_distrs_mm.h53 ergo_real chargeSum; member
H A Dorganize_distrs_mm.cc114 ergo_real chargeSum = 0; in generate_multipoles_for_groups() local
H A Dintegrals_1el_potential.cc218 ergo_real chargeSum = 0; in create_nuclei_mm_tree() local
/dports/science/cdk/cdk-cdk-2.3/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/
H A DAutocorrelationDescriptorCharge.java88 double[] chargeSum = new double[5]; in calculate() local
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolAlign/
H A DO3AAlignMolecules.cpp1176 double chargeSum = fabs((static_cast<MMFF::MMFFMolProperties *>( in o3aMMFFScoringFunc() local
/dports/science/ergo/ergo-3.8/source/scf/
H A Dscf_utils.cc2309 ergo_real chargeSum = 0; in do_mulliken_atomic_charges() local
2338 ergo_real chargeSum = 0; in do_mulliken_spin_densities() local