schrodinger.application.prime.gui.analyze_energy module

class schrodinger.application.prime.gui.analyze_energy.AnalyzeEnergyWidget(parent=None)

Bases: PyQt5.QtWidgets.QWidget

SOLVATION = {'Chloroform': 'chloroform', 'VSGB': 'vsgb', 'Vacuum': 'vac'}

setup()

reset()

validateWorkspace()

Make sure that the workspace structure is acceptable input for energy analysis. If it isn’t, display an error dialog explaining why.

Returns:True if the structure is acceptable. False otherwise. Return type:bool

runSingleStruc(struc)

Run energy analysis on the specified structure and load the result into the project table

Parameters:struc (schrodinger.structure.Structure) – The structure to analyze Raises:PXerror – If the energy analysis fails

class schrodinger.application.prime.gui.analyze_energy.AnalyzeEnergyOptions(parent=None, **kwargs)

Bases: schrodinger.ui.qt.appframework2.settings.BaseOptionsPanel

DEFAULT_ENVIRON = 'default_environ'

MEMBRANE_ENVIRON = 'membrane_environ'

CRYSTAL_ENVIRON = 'crystal_environ'

DIELECTRIC = 'dielectric'

setPanelOptions()

setup()

Along with the usual af2 setup actions (instantiating widgets and other objects, connecting signals, etc), this is the recommended place for setting aliases.

checkDielectric(**kwargs)

setUpMembrane()

Launch the Membrane GUI panel in response to the user clicking the “Set Up Membrane” button