Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module transition_state_tab :: Class TransitionStateMixin

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Class TransitionStateMixin

object --+
         |
        TransitionStateMixin

Known Subclasses:

TransitionStateTab

Instance Methods

[hide private]

setup(self)

repopulateSearchAlongCombo(self, search_method)
Replace the contents of the search along combo boxes based on the current search method

searchAlongChanged(self)
Respond to the user changing the search along method by updating the status of the eigenvector input widgets

dict

_getSearchAlongAndHessianKeywords(self)
Get the keywords for the search along and Hessian settings

_loadSearchMethod(self, jag_input)
Load the search method settings

_loadSearchAlong(self, jag_input)
Load the search along settings

_loadHessianRefinement(self, jag_input)
Load the hessian refinement settings

getMmJagKeywords(self)

loadSettings(self, jag_input)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __init__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

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NAME = 'Transition State'

HELP_TOPIC = 'JAGUAR_TOPIC_TRANSITION_STATE_FOLDER'

SA_LOWEST_HESSIAN = 'Lowest Hessian eigenvector'

SA_LOWEST_NON_TORSIONAL = 'Lowest non-torsional mode'

SA_LOWEST_BOND_STRETCH = 'Lowest bond-stretch mode'

SA_RP_PATH = 'Reactant-product path'

SA_USER = 'User-selected eigenvector'

SEARCH_ALONG_VALUES = {'Lowest Hessian eigenvector': 0, 'Lowes...

STANDARD_SEARCH_ALONG = ('Lowest Hessian eigenvector', 'Lowest...

ALL_SEARCH_ALONG = (('Lowest Hessian eigenvector', 'Lowest non...

SEARCH_STANDARD = 0
hash(x)

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

_getSearchAlongAndHessianKeywords(self)

Get the keywords for the search along and Hessian settings

Returns: dict: A keyword dictionary

_loadSearchMethod(self, jag_input)

Load the search method settings

Should be defined for subclasses that have multiple search methods

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

_loadSearchAlong(self, jag_input)

Load the search along settings

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

_loadHessianRefinement(self, jag_input)

Load the hessian refinement settings

Parameters:

jag_input (schrodinger.application.jaguar.input.JaguarInput) - A JaguarInput object containing the settings to load

Class Variable Details

[hide private]

SEARCH_ALONG_VALUES

Value:

{'Lowest Hessian eigenvector': 0,
 'Lowest bond-stretch mode': -2,
 'Lowest non-torsional mode': -1,
 'Reactant-product path': -5,
 'User-selected eigenvector': 'User-selected eigenvector'}

STANDARD_SEARCH_ALONG

Value:

('Lowest Hessian eigenvector',
 'Lowest non-torsional mode',
 'Lowest bond-stretch mode',
 'User-selected eigenvector')

ALL_SEARCH_ALONG

Value:

(('Lowest Hessian eigenvector',
  'Lowest non-torsional mode',
  'Lowest bond-stretch mode',
  'User-selected eigenvector'))