Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module properties_tab :: Class PropertiesTabBase

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Class PropertiesTabBase

PyQt4.QtGui.QWidget --+    
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       base_tab.BaseTab --+
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                         PropertiesTabBase

Instance Methods

[hide private]

setup(self)
Common setup for all properties tabs.

_createValidators(self)
This function creates validators for various line edit widgets in the properties tab.

_createSubTabMapping(self)
This function creates some map of rows to sub tab object.

dict

getMmJagKeywords(self)
This function returns dictionary of mmjag keywords for this tab.

loadSettings(self, keywords)
This function restores this tab from the keywords dictionary

theoryOrBasisUpdated(self, theory_level, dft_functional, spin_treatment, excited_state, basis, hamiltonian)
Respond to the user changing the level of theory or the basis set.

updatePropertiesTable(self)
This function enables and disables rows in the properties table depending on current theory and theory options.

list

getAllowedRows(self)
This function returns list of property rows that need to be enabled.

enableRows(self)
This function updates properties table to enable rows that were specified in self.allowed_rows member variable.

filterRowsByExcitedState(self)
If self.excited_states variable is True remove certain properties from list of enabled rows stored in self.allowed_rows.

getSpecialProperties(self)
This function returns a list of checked properties that can not be calculated for entries with spin multiplicity > 1.

list

_getCheckedProperties(self, input_rows)
This function checks whether any of properties in a supplied list are checked and returns a list of names of these properties.

tuple

getSettingsAffectedBySpinTreatment(self)
Get all mmjag values that need to be set on a per-structure basis dependent on the spin treatment and the spin multiplicity.

Inherited from base_tab.BaseTab: __init__, activate, deactivate, error, getDefaultKeywords, loadPerAtomSettings, reset, saveSettings, validate, warning

Inherited from base_tab.BaseTab (private): _populateUi

Class Variables

[hide private]

str NAME = "Properties"
The name of the tab

str HELP_TOPIC = "JAGUAR_TOPIC_PROPERTIES_FOLDER"
The help topic for the tab

ES_EXCLUDE_ROWS = [VIBRATIONAL_ROW, POLARIZABILITY_ROW, NMR_RO...

LMP2_ROWS = [VIBRATIONAL_ROW, SURFACES_ROW, ESP_ROW, NBO_ROW, ...

Inherited from base_tab.BaseTab: UI_MODULES

Instance Variables

[hide private]

Inherited from base_tab.BaseTab: input_selector, task_name, ui

Method Details

[hide private]

setup(self)

Common setup for all properties tabs.

Overrides: base_tab.BaseTab.setup

_createSubTabMapping(self)

This function creates some map of rows to sub tab object. We can also add connections to specific tabs here as well.

getMmJagKeywords(self)

This function returns dictionary of mmjag keywords for this tab.

Returns: dict

mmjag keywords dictionary

Raises:

schrodinger.application.jaguar.gui.utils.JaguarSettingError - If any settings are invalid.

Overrides: base_tab.BaseTab.getMmJagKeywords

loadSettings(self, keywords)

This function restores this tab from the keywords dictionary

Parameters:

keywords (dict) - mmjag keywrods dictionary

Overrides: base_tab.BaseTab.loadSettings

theoryOrBasisUpdated(self, theory_level, dft_functional, spin_treatment, excited_state, basis, hamiltonian)

Respond to the user changing the level of theory or the basis set.

Parameters:

theory (str) - The current level of theory. Must be one of "DFT", "HF" or "LMP2"
dft_functional (str or NoneType) - If c{theory} is "DFT", the currently selected functional level. If theory is not "DFT" or if the user has not specified a functional level, should be None.
spin_unrestricted (bool) - True if the spin restriction option is set to 'Unrestricted' in the theory tab. If theory is "LMP2", should be None.
excited_state (bool) - Whether the excited state check box is checked in the theory tab. If theory is "LMP2", should be None.
basis (str) - The currently selected basis set without the polarization or diffuse levels (i.e. "6-31G" rather than "6-31G**+")
hamiltonian (str) - The current Hamiltonian setting from the theory tab.

updatePropertiesTable(self)

This function enables and disables rows in the properties table depending on current theory and theory options. It needs to be defined for each subclass.

getAllowedRows(self)

This function returns list of property rows that need to be enabled. This function needs to be reimplemented in derived classes.

Returns: list: list property rows that should be enabled

getSpecialProperties(self)

This function returns a list of checked properties that can not be calculated for entries with spin multiplicity > 1. This function needs to be implemented in derived classes.

_getCheckedProperties(self, input_rows)

This function checks whether any of properties in a supplied list are checked and returns a list of names of these properties.

Parameters:

input_rows (list) - list of property row numbers

Returns: list

list of property names

getSettingsAffectedBySpinTreatment(self)

Get all mmjag values that need to be set on a per-structure basis dependent on the spin treatment and the spin multiplicity.

Returns: tuple

A tuple of

A dictionary of {keyword: value} for all settings required for an unrestricted spin treatment
A dictionary of {keyword: value} for all settings required for a restricted spin treatment

Class Variable Details

[hide private]

ES_EXCLUDE_ROWS

Value:

[VIBRATIONAL_ROW, POLARIZABILITY_ROW, NMR_ROW, VCD_ROW, RAMAN_ROW]

LMP2_ROWS

Value:

[VIBRATIONAL_ROW, SURFACES_ROW, ESP_ROW, NBO_ROW, RAMAN_ROW]