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Searched refs:enthalpy_eV (Results 1 – 2 of 2) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dgulpformat.cpp96 double enthalpy_eV, pv_eV; in ReadMolecule() local
312 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()
H A Dvaspformat.cpp171 double enthalpy_eV, pv_eV; in ReadMolecule() local
430 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()