schrodinger.application.prime.gui.analyze_energy module¶
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class
schrodinger.application.prime.gui.analyze_energy.AnalyzeEnergyOptions(parent=None, **kwargs)¶ Bases:
schrodinger.ui.qt.appframework2.settings.BaseOptionsPanel-
CRYSTAL_ENVIRON= 'crystal_environ'¶
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DEFAULT_ENVIRON= 'default_environ'¶
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DIELECTRIC= 'dielectric'¶
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MEMBRANE_ENVIRON= 'membrane_environ'¶
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checkDielectric()¶
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setPanelOptions()¶
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setUpMembrane()¶ Launch the Membrane GUI panel in response to the user clicking the “Set Up Membrane” button
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setup()¶
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class
schrodinger.application.prime.gui.analyze_energy.AnalyzeEnergyWidget(parent=None)¶ Bases:
PyQt5.QtWidgets.QWidget-
SOLVATION= OrderedDict([('VSGB', 'vsgb'), ('Vacuum', 'vac'), ('Chloroform', 'chloroform')])¶
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reset()¶
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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 analyzeRaises: PXerror – If the energy analysis fails
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setup()¶
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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
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