Searched defs:chargeSum (Results 1 – 6 of 6) sorted by relevance
53 ergo_real chargeSum; member
114 ergo_real chargeSum = 0; in generate_multipoles_for_groups() local
218 ergo_real chargeSum = 0; in create_nuclei_mm_tree() local
88 double[] chargeSum = new double[5]; in calculate() local
1176 double chargeSum = fabs((static_cast<MMFF::MMFFMolProperties *>( in o3aMMFFScoringFunc() local
2309 ergo_real chargeSum = 0; in do_mulliken_atomic_charges() local2338 ergo_real chargeSum = 0; in do_mulliken_spin_densities() local