Searched refs:EV_TO_KCAL_PER_MOL (Results 1 – 10 of 10) sorted by relevance
26 #define EV_TO_KCAL_PER_MOL 23.060538 macro299 pmol->SetEnergy(atof(vs[4].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()305 pmol->SetEnergy(atof(vs[3].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()338 pmol->SetEnergy((enthalpy_eV - pv_eV) * EV_TO_KCAL_PER_MOL); in ReadMolecule()359 double en_kcal_per_mole = enthalpy_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()360 double pv_kcal_per_mole = pv_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()
26 #define EV_TO_KCAL_PER_MOL 23.060538 macro165 enthalpy = atof(vs[4].c_str()) * EV_TO_KCAL_PER_MOL; in ReadMolecule()198 pv_ev = pv / EV_TO_KCAL_PER_MOL; in ReadMolecule()199 enthalpy_ev = enthalpy / EV_TO_KCAL_PER_MOL; in ReadMolecule()
29 #define EV_TO_KCAL_PER_MOL 23.060538 macro280 double en_eV = enthalpy / EV_TO_KCAL_PER_MOL; in ReadMolecule()281 double pv_eV = pv / EV_TO_KCAL_PER_MOL; in ReadMolecule()
32 #define EV_TO_KCAL_PER_MOL 23.060538 macro437 pmol->SetEnergy(atof(vs[4].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()556 double en_kcal_per_mole = enthalpy_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()557 double pv_kcal_per_mole = pv_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()
26 #define EV_TO_KCAL_PER_MOL 23.060538 macro387 pmol->SetEnergy(atof(vs[3].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()
48 #define EV_TO_KCAL_PER_MOL 23.060538 macro226 mol.SetEnergy(energy * EV_TO_KCAL_PER_MOL); in ReadMolecule()627 mol.SetEnergy(atof(vs[3].c_str()) * EV_TO_KCAL_PER_MOL); in ReadMolecule()
19 #define EV_TO_KCAL_PER_MOL 14.4 macro
258 return Taper * EV_TO_KCAL_PER_MOL / denom; in calculate_H()
56 static constexpr double EV_TO_KCAL_PER_MOL = 14.4; variable692 return Taper * EV_TO_KCAL_PER_MOL / denom; in calculate_H()
41 #define EV_TO_KCAL_PER_MOL 14.4 macro700 return taper * EV_TO_KCAL_PER_MOL / denom; in calculate_H_k()