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MacroModel GUI components with Maestro look and feel that are designed to plug and play with the schrodinger.ui.appframework.AppFramework class. The primary use for this module is to create custom work-flow scripts which use MacroModel. See also schrodinger.application.macromodel for a package which is used to handle the setting up and running of MacroModel jobs. To date there are components for setting, there is an emphasis on supporting job types which are not available natively from Maestro: Potential energy settings (common to all jobs): PotentialFrame Minimization settings: MiniFrame Selection of a substructure file: SbcFrame Setup of a loop prediction job: LoopFrame Setup of an atom set interaction job: Aset This module also has a utility function to convert select jobparam keywords into ComUtil attributes. A particular frame may have more options/widgets (w) than you need to support in your application, so you may want call w.pack_forget() on unwanted elements. Copyright Schrodinger, LLC. All rights reserved.
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PotentialFrame A Potential Energy Surface description widget. |
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MiniFrame A frame which provides controls to setup a MacroModel minimization job. |
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SbcFrame A file selection widget for selecting substructure (*.sbc) files. |
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LoopFrame A GUI component to support setting up of LOOP loop searching jobs in MacroModel. |
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AsetFrame A graphical component to set up Atom Set Interaction (ASET) jobs in MacroModel. |
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_version = "$Revision: 1.7 $"
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Modifies a macromodel.utils.ComUtil instance with jobparam keywords. This function translates jobparam keywords into OPCD dictionary arguments in a schrodinger.applications.macromodel.ComUtil instance. Recognized keywords have the form: "MACROMODEL_USE_KEYWD" or "MACROMODEL_OPCD_DICT". The KEYWD is a lowercase attribute, OPCD is uppercase. |
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