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Searched refs:enthalpyPD_pv (Results 1 – 3 of 3) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dpwscfformat.cpp271 OBPairData *enthalpyPD_pv = new OBPairData(); in ReadMolecule() local
275 enthalpyPD_pv->SetAttribute("Enthalpy PV term (kcal/mol)"); in ReadMolecule()
285 enthalpyPD_pv->SetValue(tag); in ReadMolecule()
291 pmol->SetData(enthalpyPD_pv); in ReadMolecule()
H A Dgulpformat.cpp352 OBPairData *enthalpyPD_pv = new OBPairData(); in ReadMolecule() local
356 enthalpyPD_pv->SetAttribute("Enthalpy PV term (kcal/mol)"); in ReadMolecule()
364 enthalpyPD_pv->SetValue(tag); in ReadMolecule()
370 pmol->SetData(enthalpyPD_pv); in ReadMolecule()
H A Dvaspformat.cpp549 OBPairData *enthalpyPD_pv = new OBPairData(); in ReadMolecule() local
553 enthalpyPD_pv->SetAttribute("Enthalpy PV term (kcal/mol)"); in ReadMolecule()
561 enthalpyPD_pv->SetValue(tag); in ReadMolecule()
567 pmol->SetData(enthalpyPD_pv); in ReadMolecule()