Package schrodinger :: Package application :: Package desmond :: Module gui

[frames] | no frames]

Module gui

GUI code for the Desmond panels.

Classes

[hide private]

HorizontalBar

TempItemDelegate
Class for allowing the data in the TableModel to be modified.

TableModel
Class for storing the window table information.

PosResDelegate
Class for allowing the data in the PosResModel to be modified

_BaseAslRow
Base class for PosResRow and AtomGroupRow.

PosResRow

PosResModel
Class for storing the window table information.

_MdcBase
The Advanced options dialogs and their tab widgets subclass this class.

IntegrationTab
Frame for the Integration tab of the Mdc Advanced Options dialogs

EnsembleTab
Frame for the Ensemble tab of the Advanced Options dialog.

InteractionTab
Frame for the Interaction frame of the Advanced Options dialog.

RestraintsTab
Frame for the Restraints tab of the Advanced Options dialog

OutputTab
Frame for the Output tab of the Advanced Options dialog

RandVelFrame
Frame for the "Randomize velocities" group of the Misc tab of Advanced dialog.

_AtomGroup
Represents the data of the atom group table? Of the Misc tab of the Advanced Options dialog

AtomGroupDelegate
Class for allowing the data in the AtomGroupModel to be modified.

AtomGroupRow

AtomGroupModel
Class for storing the window table information.

AtomGroupFrame
Frame for the "Atom group" box of the Misc tab of the Advanced Options dialog.

MdcMiscTab
Frame for the Misc tab of Mdc Advanced Options dialogs.

_BaseAdvancedDialog
Subclass shared by MinAdvancedDialog and MdcAdvancedDialog.

MinAdvancedDialog
Advanced Minimization options dialog for Desmond panels

MdcAdvancedDialog
Advanced Options dialog for Mdc Desmond panels

MinimizerFrame
Group box "Minimizer" of the "Minimization" tab of Advanced Options dialog.

MinOutputFrame
Group box "Output" of the "Minimization" tab of Advanced Options dialog.

MinimizationTab
Frame for the Minimization tab of the Advanced Options dialog.

MinMiscTab
Frame for the Misc Tab of Advanced Options dialog of Minimization GUI.

InputGroup
Group Frame for showing the widgets for loading the system model.

SimOptionsFrame
Responsible for drawing the simulation options widgets, including simulation time, recording intervals and the number of frames.

EnsembleClassFrame
Frame that includes the Ensemble class pull-down menu and the entry fields correspondint to it.

RelaxFrame
Frame that includes the "Relax model..." check box and the relaxation protocol entry field.

AdvOptionsFrame
Frame for the "Advanced Options" button.

_BaseGroup
Inherited by MdGroup and MinimizeGroup, so therefore by all Simulation frames

MdGroup
Molecular Dynamics group

DesmondBasicConfigDialog
This is identical to Appframework.ConfigDialog except adds platform check for localhost jobs

GuiApp
Base class of several Desmond panel GUI's (see its subclasses below).

DesmondGuiConfigDialog
This Config Dialog supports enumerating GPGPU's and showing them to the user.

SingleGpuDesmondGuiConfigDialog

DesmondRestGuiConfigDialog

Functions

[hide private]

error_dialog(master, msg)
Pops out a dialog showing the error message (`msg').

warning_dialog(master, msg)
Pops out a dialog showing the warning message (`msg').

cms.Cms or None

get_model_from_pt_row(row)
Check that a specified PT row contains a valid Desmond system and if so return the system loaded from the row's cms_file attribute.

process_loaded_model(model)
Utility function for processing models getting loaded for various jobs.

str

get_in_cms_from_cpt(cpt_path, cfg=None)
Return the -in.cms file associated with a cpt file.

Variables

[hide private]

__doc__ = ...

maestro = schrodinger.get_maestro()

DES_SCRATCH_ENTRY_NUM_PROP = 'i_des_scratch_entry_num'

DES_SCRATCH_ATOM_NUM_PROP = 'i_des_scratch_atom_num'

DES_FULLSYS_ID_PROP = 'i_des_fullsystem_id'

COMP_CT_TYPE_PROP = 's_ffio_ct_type'

NOSE_HOOVER = 'Nose-Hoover chain'

__package__ = 'schrodinger.application.desmond'

Function Details

[hide private]

error_dialog(master, msg)

Pops out a dialog showing the error message (`msg'). This function just provides a uniform way for doing the job.

warning_dialog(master, msg)

Pops out a dialog showing the warning message (`msg'). This function just provides a uniform way for doing the job.

get_model_from_pt_row(row)

Check that a specified PT row contains a valid Desmond system and if so return the system loaded from the row's cms_file attribute.

Parameters:

row (schrodinger.project.ProjectRow) - Row of the Project Table to process

Returns: cms.Cms or None

The cms.Cms loaded from the PT's cms_file attribute if possible, None otherwise.

process_loaded_model(model)

Utility function for processing models getting loaded for various jobs.

Sets full system ID for each atom in the component CTs.

Parameters:

model (cms.Cms) - Model to be processed

get_in_cms_from_cpt(cpt_path, cfg=None)

Return the -in.cms file associated with a cpt file.

Parameters:

cpt_path (str) - Full path to the cpt file
cfg (sea.Map or None) - Optional config to check. If not specified, the config will be extracted from the cpt.

Returns: str

Path to related -in.cms file

Variables Details

[hide private]

doc

Value:

"""
GUI code for the Desmond panels.

Copyright Schrodinger, LLC. All rights reserved.

"""