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
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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
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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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