Package schrodinger :: Package application :: Package mcpro :: Module modelsystemwizard

Module modelsystemwizard

Classes

ModelSystem
This is where all information regarding the model system are stored.

_SysSpec
Class for drawing and managing the `Model system' panel

_FileSelection
This widget includes three components: an entry field, a browse button, and a checkbutton.

_Import
Class for drawing and managing the `Import' panel Changes in this panel will in turn cause change in the display-option panel and navigation bar.

_DispOpt
Class for drawing and managing the `Display' panel that contains all the toggles of displaying the structures.

_ChopCap
Class for drawing and managing the `Chop/Cap protein' panel

_Neut
Class for drawing and managing the `Neutralize system' panel

_Flex
Class for drawing and managing the `Constrain molecules' panel

_Monitor
Class for drawing and managing the `Monitor system creation' panel

ModelSystemPanel
Class to draw the model-system-creation panel

Functions

[hide private]

_restrict_entryfield(text, entryfield)
For the `EntryField' widget: we prevent the user from inputing a ' ' or '/'.

_error_dialog(msg)
Pops out a dialog showing the error message (`msg').

_warning_dialog(msg)
Pops out a dialog showing the warning message (`msg').

_check_hydrogen(ct, fname)
Checks for proper hydrogen treatment of the CT (`ct').

_gen_pert_movie(lig1, lig2, n_pert=10, bnd_tol=BND_TOL, ang_tol=ANG_TOL, dih_tol=DIH_TOL)
Displays as movie a series (`n_per' number) of CT's mapping the perturbation from `lig1' to `lig2'.

_remove_file(fname)
Deletes an existing file whose name is `fname'.

_remove_tmpfiles(basename)
Removes all temporary files.

_run_command(master, command)
Executes the `command', waiting until it finishes and returning what is returned from the subprocess.

Variables

[hide private]

__doc__ = ...

_version = "$Revision: 1.51.2.1 $"

_is_testing = False
hash(x)

_win = None
hash(x)

_callback = []

standard_residues_hash = {"ACE": 1, "ALA": 1, "VAL": 1, "PHE":...

BND_TOL = 0.01

ANG_TOL = 0.1

DIH_TOL = 0.1

Function Details

[hide private]

_error_dialog(msg)

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

_warning_dialog(msg)

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

_check_hydrogen(ct, fname)

Checks for proper hydrogen treatment of the CT (`ct'). If there is problem in the CT, an error dialog will pop out telling the problem. Returns `True' if all fine, `False' otherwise.

_remove_file(fname)

Deletes an existing file whose name is `fname'. No effect if the file does not exist.

_run_command(master, command)

Executes the `command', waiting until it finishes and returning what is returned from the subprocess. During the execution process, the ion is automatically changed to the `watch' type of icon and to the normal icon when the subprocess is finished.

Variables Details

[hide private]

doc

Value:

"""
Classes developed to provide a graphical user interface to generating 
Model
Systems needed by MCPRO+.  

Copyright Schrodinger, LLC. All rights reserved.

"""

standard_residues_hash

Value:

{"ACE": 1, "ALA": 1, "VAL": 1, "PHE": 1, "PRO": 1, "MET": 1, "ILE": 1,
 "LEU": 1, "ASP": 1, "GLU": 1, "LYS": 1, "ARG": 1, "SER": 1, "THR": 1,
 "TYR": 1, "HIS": 1, "CYS": 1, "CYX": 1, "ASN": 1, "GLN": 1, "TRP": 1,
 "GLY": 1, "HIP": 1, "NMA": 1, "HID": 1, "HIE": 1, "HIP": 1, "ASH": 1,
 "GLH": 1, "ARN": 1, "LYN": 1}