Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module solvation_tab
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Module solvation_tab

Classes [hide private]
  SolventTab
The Solvent tab used in the pKa panel
  SolvationTab
The Solvation tab, which includes solvent model and gas-phase reference energy
Functions [hide private]
 
different(value1, value2)
Return True if the given float values are different from each other (tiny differences are not considered).
Variables [hide private]
  Solvent = namedtuple("Solvent", ("name", "keyvalue", "dielectr...
  ALL_SOLVENTS = [Solvent("Water", mm.MMJAG_SOLVENT_WATER, 80.37...
  SOLVENTS_BY_NAME = {solvent.name: solvent for solvent in ALL_S...
  ALL_SOLVENT_KEYVALUES = [solvent.keyvalue for solvent in ALL_S...
Variables Details [hide private]

Solvent

Value:
namedtuple("Solvent", ("name", "keyvalue", "dielectric", "radius", "we\
ight", "density"))

ALL_SOLVENTS

Value:
[Solvent("Water", mm.MMJAG_SOLVENT_WATER, 80.37, 1.4, 18.02, 0.99823),\
 Solvent("Acetonitrile", mm.MMJAG_SOLVENT_ACETONITRILE, 37.5, 2.19, 41\
.05, 0.777), Solvent("Benzene", mm.MMJAG_SOLVENT_BENZENE, 2.284, 2.60,\
 78.12, 0.87865), Solvent("Carbon tetrachloride", mm.MMJAG_SOLVENT_CAR\
BON_TETRACHLORIDE, 2.238, 2.67, 153.82, 1.5940), Solvent("Chlorobenzen\
e", mm.MMJAG_SOLVENT_CHLOROBENZENE, 5.708, 2.72, 112.56, 1.1058), Solv\
ent("Chloroform", mm.MMJAG_SOLVENT_CHLOROFORM, 4.806, 2.52, 119.38, 1.\
4832), Solvent("Cyclohexane", mm.MMJAG_SOLVENT_CYCLOHEXANE, 2.023, 2.7\
...

SOLVENTS_BY_NAME

Value:
{solvent.name: solvent for solvent in ALL_SOLVENTS}

ALL_SOLVENT_KEYVALUES

Value:
[solvent.keyvalue for solvent in ALL_SOLVENTS]