schrodinger.application.prime.gui.analyze_energy module¶
- class schrodinger.application.prime.gui.analyze_energy.AnalyzeEnergyWidget(parent=None)¶
Bases:
schrodinger.ui.qt.widgetmixins.basicmixins.MessageBoxMixin,PyQt6.QtWidgets.QWidget- SOLVATION = {'Chloroform': 'chloroform', 'VSGB': 'vsgb', 'Vacuum': 'vac'}¶
- __init__(parent=None)¶
- 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
- sanitizeCustomOPLSDir()¶
Sanitize the forcefield selector’s custom OPLS dir choice allowing it to be reset to not using one if it could not be ‘sanitized’.
- Returns
whether the validated custom OPLS dir should be used.
- Return type
bool
- getCustomOPLSDir()¶
Return OPLSDIR suitable for passing to jobcontrol through -OPLSDIR or None if usage of a custom directory is not selected.
- Return type
str
- Returns
string of OPLS dir or None custom forcefield not selected
- 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
- getArgList()¶
- Returns
the list of arguments for a
Prime.run_primecall
- 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()¶
Make sure that the dielectric line edit has a valid value
- setUpMembrane()¶
Launch the Membrane GUI panel in response to the user clicking the “Set Up Membrane” button