def test_Wittreich_Aqueous_Dim(self):
lib = GroupLibrary.Load('GRWAqueous2018')
descriptors = lib.GetDescriptors('C(=O)([Pt])O')
thermochem = lib.Estimate(descriptors, 'thermochem')
GroupDict = {'CO(O)(Pt)+O(CO)(H)': 1.0}
H = thermochem.get_H(500, 'kJ/mol')
self.assertAlmostEqual(H, -447.23102885789655)
self.assertEqual(descriptors, GroupDict)
def test_GU_Aq(self):
lib = GroupLibrary.Load('GuSolventGA2017Aq')
descriptors = lib.GetDescriptors('C(=O)([Pt])O')
thermochem = lib.Estimate(descriptors, 'thermochem')
GroupDict = {'CO(O)(Pt)+O(CO)(H)': 1.0}
HoRT = thermochem.get_HoRT(500)
self.assertAlmostEqual(HoRT, -109.86212002776878)
self.assertEqual(descriptors, GroupDict)
def test_Wittreich_Aqueous_ND(self):
lib = GroupLibrary.Load('GRWAqueous2018')
descriptors = lib.GetDescriptors('C(=O)([Pt])O')
thermochem = lib.Estimate(descriptors, 'thermochem')
GroupDict = {'CO(O)(Pt)+O(CO)(H)': 1.0}
HoRT = thermochem.get_HoRT(500)
self.assertAlmostEqual(HoRT, -107.57909464133714)
self.assertEqual(descriptors, GroupDict)
def test_Salciccioli(self):
lib = GroupLibrary.Load('SalciccioliGA2012')
descriptors = lib.GetDescriptors('C([Pt])C[Pt]')
thermochem = lib.Estimate(descriptors, 'thermochem')
GroupDict = {'C(C)(H)2(Pt)': 2, 'surface-ring strain': 0.217}
HoRT = thermochem.get_HoRT(298.15)
self.assertAlmostEqual(HoRT, 37.62494617247582)
self.assertEqual(descriptors, GroupDict)
def test_BensonGA(self):
lib = GroupLibrary.Load('BensonGA')
descriptors = lib.GetDescriptors('C1CO1')
thermochem = lib.Estimate(descriptors, 'thermochem')
GroupDict = {'C(C)(H)2(O)': 2, 'O(C)2': 1, 'Oxirane': 1}
HoRT = thermochem.get_HoRT(298.15)
self.assertAlmostEqual(HoRT, -21.09467743150278)
self.assertEqual(descriptors, GroupDict)
def test_Wittreich_Surface_Dim(self):
lib = GroupLibrary.Load('GRWSurface2018')
descriptors = lib.GetDescriptors('[Pt]C([Pt])C([Pt])([Pt])C=O')
thermochem = lib.Estimate(descriptors, 'thermochem')
GroupDict = {
'C(C)(H)(Pt)2': 1,
'C(C)(CO)(Pt)2': 1,
'CO(C)(H)': 1,
'CPt2CPt2': 1,
'CCPt2': 1,
'surface-ring strain': 0.392
}
H = thermochem.get_H(750, 'kcal/mol')
self.assertAlmostEqual(H, -20.005853103142883)
self.assertEqual(descriptors, GroupDict)
def test_Wittreich_Surface_ND(self):
lib = GroupLibrary.Load('GRWSurface2018')
descriptors = lib.GetDescriptors('[Pt]C([Pt])C([Pt])([Pt])C=O')
thermochem = lib.Estimate(descriptors, 'thermochem')
GroupDict = {
'C(C)(H)(Pt)2': 1,
'C(C)(CO)(Pt)2': 1,
'CO(C)(H)': 1,
'CPt2CPt2': 1,
'CCPt2': 1,
'surface-ring strain': 0.392
}
HoRT = thermochem.get_HoRT(750)
self.assertAlmostEqual(HoRT, -13.423119203382337)
self.assertEqual(descriptors, GroupDict)
from pgradd.GroupAdd.Library import GroupLibrary
import pgradd.ThermoChem
lib = GroupLibrary.Load('GuSolventGA2017Aq')
descriptors = lib.GetDescriptors('C(=O)([Pt])O')
#descriptors = lib.GetDescriptors('C=C')
print(descriptors)
thermochem = lib.Estimate(descriptors,'thermochem')
print((thermochem.get_HoRT(500)))