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Searched refs:GetQMTotalCharge (Results 1 – 5 of 5) sorted by relevance

/dports/science/libghemical/libghemical-3.0.0/src/
H A Dpop_ana.cpp175 charge[n1] = su->GetModel()->GetQMTotalCharge() / (fGL) atom_counter; in DoPopAna()
H A Dmodel.h294 i32s GetQMTotalCharge(void) { return qm_total_charge; } in GetQMTotalCharge() function
H A Deng1_qm_mopac.cpp93 file << "CHARGE=" << GetSetup()->GetModel()->GetQMTotalCharge() << " "; in eng1_qm_mopac()
H A Deng1_qm_mpqc.cpp242 file << " total_charge = " << GetSetup()->GetModel()->GetQMTotalCharge() << endl; in WriteInputFile()
/dports/science/ghemical/ghemical-3.0.0/src/
H A Dgtk_setup_dialog.cpp176 str.setf(ios::showpos); str << prj->GetQMTotalCharge() << ends; in gtk_setup_dialog()