Searched refs:enthalpy_eV (Results 1 – 2 of 2) sorted by relevance
96 double enthalpy_eV, pv_eV; in ReadMolecule() local312 enthalpy_eV = atof(vs[3].c_str()); in ReadMolecule()332 enthalpy_eV = atof(vs[4].c_str()); 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()365 snprintf(tag, BUFF_SIZE, "%f", enthalpy_eV); in ReadMolecule()
171 double enthalpy_eV, pv_eV; in ReadMolecule() local430 enthalpy_eV = atof(vs[4].c_str()); in ReadMolecule()556 double en_kcal_per_mole = enthalpy_eV * EV_TO_KCAL_PER_MOL; in ReadMolecule()562 snprintf(tag, BUFF_SIZE, "%f", enthalpy_eV); in ReadMolecule()