Class AnalyzeEnergyWidget

PyQt4.QtGui.QWidget --+
                      |
                     AnalyzeEnergyWidget

Instance Methods

[hide private]

__init__(self, parent=None)

setup(self)

reset(self)

bool

_checkProtPrep(self, struc)
Make sure that the protein contains hydrogens.

bool

_checkMembrane(self, struc)
Make sure that there is membrane data present if the user has specified the membrane environment.

bool

validateWorkspace(self)
Make sure that the workspace structure is acceptable input for energy analysis.

bool or str

_workspaceValidation(self)
Make sure that the workspace structure is acceptable input for energy analysis

runSingleStruc(self, struc)
Run energy analysis on the specified structure and load the result into the project table

dict

_getArgs(self)
Get the appropriate Prime arguments

Class Variables

[hide private]

SOLVATION = OrderedDict((("VSGB", "vsgb"), ("Vacuum", "vac"), ...

Method Details

[hide private]

_checkProtPrep(self, struc)

Make sure that the protein contains hydrogens. If it doesn't, tell the user to run the Protein Preparation Wizard.

Parameters:

struc (schrodinger.structure.Structure) - The structure to check

Returns: bool

True if the protein contains hydrogens. False otherwise.

_checkMembrane(self, struc)

Make sure that there is membrane data present if the user has specified the membrane environment.

Parameters:

struc (schrodinger.structure.Structure) - The structure to check

Returns: bool

False if a membrane environment is selected but the structure does not contain membrane data. True otherwise.

validateWorkspace(self)

Make sure that the workspace structure is acceptable input for energy analysis. If it isn't, display an error dialog explaining why.

Returns: bool: True if the structure is acceptable. False otherwise.

_workspaceValidation(self)

Make sure that the workspace structure is acceptable input for energy analysis

Returns: bool or str

If the structure is acceptable, return True. If the structure is not acceptable, returns either:

An error message to display to the user
False if nothing needs to be displayed to the user

runSingleStruc(self, struc)

Run energy analysis on the specified structure and load the result into the project table

Parameters:

struc (schrodinger.structure.Structure
@raise PXerror: If the energy analysis fails
) - The structure to analyze

_getArgs(self)

Get the appropriate Prime arguments

Returns: dict: A dictionary of Prime arguments

Class Variable Details

[hide private]

SOLVATION

Value:

OrderedDict((("VSGB", "vsgb"), ("Vacuum", "vac"), ("Chloroform", "chlo
roform")))