Class VibrationalSubTab

PyQt4.QtCore.QObject --+    
                       |    
              BaseSubTab --+
                           |
                          VibrationalSubTab

This sub tab class is used for Vibrational property.

Instance Methods

[hide private]

setup(self)
This function is called to customize sub tab behavior.

dict

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

_getBasicKeywords(self)
This function returns mmjag keywords for the basic options.

_getScalingKeywords(self)
This function returns mmjag keywords for scaling options.

_getThermochemistryKeywords(self)
This function returns mmjag keywords for thermochemistry options.

_getDefaultKeywords(self)
This function returns default keywords.

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

_loadBasicSettings(self, keywords)
This function loads basic settings from mmjag.

_loadScalingSettings(self, keywords)
This function loads scaling settings from mmjag.

_loadThermochemistrySettings(self, keywords)
This function loads thermochemistry settings from mmjag.

theoryUpdated(self, theory_level, dft_functional, spin_treatment, basis)
This slot is called when basis set is changed in Molecule tab.

Inherited from BaseSubTab: __init__

Class Variables

[hide private]

collections.OrderedDict VIBRATION_MASS_METHOD = OrderedDict((("Most abundant isotopes"...
An OrderedDict of {atomic masses method: mmjag keyword value} used to populate 'Atomic masses' combo box.

NUM_SCALING = 4

Instance Variables

[hide private]

Inherited from BaseSubTab: row_id, spin, theory_level, ui

Method Details

[hide private]

setup(self)

This function is called to customize sub tab behavior. It should be reimplemented for any subclass that has custom features.

Overrides: BaseSubTab.setup: (inherited documentation)

getMmJagKeywords(self, checked)

This function returns dictionary of mmjag keywords for this sub tab. It is only used for tabs that don't have options.

Parameters:

checked - True if property row is 'checked'

Returns: dict

mmjag keywords dictionary

Overrides: BaseSubTab.getMmJagKeywords

(inherited documentation)

loadSettings(self, keywords)

This function restores this sub tab from the keywords dictionary.

Parameters:

keywords - mmjag keywrods dictionary

Overrides: BaseSubTab.loadSettings

(inherited documentation)

theoryUpdated(self, theory_level, dft_functional, spin_treatment, basis)

This slot is called when basis set is changed in Molecule tab. Depending on the type of basis set it would enable or disable 'Pulay SQM' item in the scaling combo box.

Parameters:

theory - The current level of theory. Must be one of "DFT", "HF" or "LMP2"
dft_functional - 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 - Whether the spin-unrestricted check box is checked in the theory tab. If theory is "LMP2", should be None.
basis - The currently selected basis set without the polarization or diffuse levels (i.e. "6-31G" rather than "6-31G**+")

Overrides: BaseSubTab.theoryUpdated

Class Variable Details

[hide private]

VIBRATION_MASS_METHOD

An OrderedDict of {atomic masses method: mmjag keyword value} used to populate 'Atomic masses' combo box.

Type:: collections.OrderedDict

Value:

OrderedDict((("Most abundant isotopes", mm.MMJAG_MASSAV_NO), ("Average
 isotopic masses", mm.MMJAG_MASSAV_AVG)))