Package schrodinger :: Package application :: Package jaguar :: Package gui :: Module utils

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Module utils

Utility functions and classes for the Jaguar GUIs

Classes

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JaguarSettingError
An exception indicating that there was an error with the user-specified Jaguar settings

JaguarSettingWarning
A warning indicating that a user-specified Jaguar settings could not be loaded into the GUI

EnhancedComboBox
A combo box for use in the Jaguar GUI with several Pythonic enhancements

PropertiesTableWidget
A QTableWidget for the Properties table on the Properties tab

WorkspaceInclusionCheckBox
A checkbox that is skinned to look like the Project Table workspace inclusion checkbox.

Functions

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count_num_strucs(input_selector)
Count the number of structures currently specified in the input selector widget.

find_key_for_value(mydict, value)
This function finds key corresponding to a given value in a dictionary.

float

validate_le_float_input(widget, msg=None)
This function checks whether a given line edit widget has a valid input.

catch_jag_errors(func)
A decorator that will display any JaguarSettingErrors in an error dialog.

bool

warn_about_mmjag_unknowns(jag_input, parent=None)
If the JaguarInput object contains any unknown keywords, warn the user about the unknowns and ask them if they want to continue.

apply_jaguar_atom_naming(struc)
Apply jaguar unique atom naming to all atoms in the specified structure

int

calculate_num_protons(struc)
Calculate the number of protons in the specified structure

Variables

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THEORY_DFT = 'DFT'

THEORY_HF = 'HF'

THEORY_LMP2 = 'LMP2'

MOLECULAR_CHARGE_PROP = 'i_m_Molecular_charge'

SPIN_MULT_PROP = 'i_m_Spin_multiplicity'

__package__ = 'schrodinger.application.jaguar.gui'

Function Details

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count_num_strucs(input_selector)

Count the number of structures currently specified in the input selector widget. Since Jaguar can't accept more than three structures, this function will return 4 for all values >= 4.

Parameters:

input_selector (schrodinger.ui.qt.appframework.JobInputFrame) - The input selector widget

find_key_for_value(mydict, value)

This function finds key corresponding to a given value in a dictionary. We assume here that values in a given dictionary are unique.

Parameters:

mydict (dict) - dictionary
value - value in dictionary. It can be any hashable type.

Returns:

key, which can be any type.

validate_le_float_input(widget, msg=None)

This function checks whether a given line edit widget has a valid input. If it does it will return a float value. Otherwise an exception will be raised. This function should only be used for line edits used to enter float numbers.

Parameters:

widget (QLineEdit) - line edit widget
msg (str) - text of exception error message

Returns: float

valid float number

catch_jag_errors(func)

A decorator that will display any JaguarSettingErrors in an error dialog.

Returns:

If the decorated function raised a JaguarSettingError, False will be returned. Otherwise, the return value of the decorated function will be returned.

Decorators:

@decorator.decorator

warn_about_mmjag_unknowns(jag_input, parent=None)

If the JaguarInput object contains any unknown keywords, warn the user about the unknowns and ask them if they want to continue.

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - The JaguarInput object to check for unknown keywords
parent (PyQt4.QtGui.QWidget) - The Qt parent widget for the warning dialog

Returns: bool

True if we should continue (either there were no unknown keywords, or there were but the user wants to continue). False if we should cancel.

apply_jaguar_atom_naming(struc)

Apply jaguar unique atom naming to all atoms in the specified structure

Parameters:

struc (schrodinger.structure.Structure) - The structure to apply atom naming to

calculate_num_protons(struc)

Calculate the number of protons in the specified structure

Parameters:

struc (schrodinger.structure.Structure) - The structure to calculate protons in

Returns: int

The number of protons