Package schrodinger :: Package ui :: Module macromodel
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Module macromodel


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.

Classes [hide private]
  PotentialFrame
A Potential Energy Surface description widget.
  MiniFrame
A frame which provides controls to setup a MacroModel minimization job.
  SbcFrame
A file selection widget for selecting substructure (*.sbc) files.
  LoopFrame
A GUI component to support setting up of LOOP loop searching jobs in MacroModel.
  AsetFrame
A graphical component to set up Atom Set Interaction (ASET) jobs in MacroModel.
Functions [hide private]
 
jobparam_to_comutil(j, mcu)
Modifies a macromodel.utils.ComUtil instance with jobparam keywords.
Variables [hide private]
  _version = "$Revision: 1.7 $"
Function Details [hide private]

jobparam_to_comutil(j, mcu)

 

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.