Class MultiStructurePanelMarkerMixin

        object --+            
                 |            
       MarkerMixin --+        
                     |        
 CoordinateMarkerMixin --+    
                         |    
OptimizationTabMarkerMixin --+
                             |
                object --+   |
                         |   |
       MultiStructureMixin --+
                             |
                            MultiStructurePanelMarkerMixin

Known Subclasses:

MultiStructurePanel

A mixin for panels that contain a MultiStructureTab and an Optimization Tab. Note that this mixin includes MultiStructureMixin, so that does not need to be added separately. Also note that this mixin assumes that the ReadEditMixin is present, and MultiStructureMixin must be listed before ReadEditMixin in the class declaration.

Current limitations:

Markers will only appear on the structure used to define the constraint. (i.e. If a constraint was defined by picking atoms in the transition state structure, markers will only appear on the transition state structure. No markers will appear on the reactant or product structure.)
Changing the structures in the Transition State or IRC tab will clear the constraints, even if the user is just selecting an additional structure.

Instance Methods

[hide private]

setup(self)
Initialize self._selected_entries

_connectInputTabSignals(self)
Panels with a MultiStructureTab do not have an input tab, so there's no signal to connect here.

clearConstraintsIfProject(self)
Since the MultiStructureTab input is not dependant on the project table, ignore project table changes.

_clearConstraintsStructureCheck(self)
If the number of atoms in any of the structures listed in the MultiStructureTab change, clear all constraints.

list or NoneType

_getAtomTotals(self, eids)
Get the total number of atoms for the structures of the specified entry ids.

clearConstraintsIfMultiStrucTab(self)
If the user changes the structures listed on the MultiStructureTab, clear all constraints.

Inherited from OptimizationTabMarkerMixin (private): _markerSettings

Inherited from CoordinateMarkerMixin: clearConstraintsIfWorkspace, layOut, stopPicking

Inherited from CoordinateMarkerMixin (private): _addCoordMarker, _addHighlighting, _applyMarkerSettings, _connectMarkerSignals, _deleteCoordMarker, _getAtomsFromInts, _getJaguarMarkerSettings, _getSelectedEidsAndLength, _optMarkerSettings, _removeHighlighting, _scanMarkerSettings, _setAcceptableConstraintEids

Inherited from MarkerMixin: showAllJaguarMarkers

Inherited from MultiStructureMixin: editInput, projectUpdated, setPanelOptions, useParallelArg

Inherited from MultiStructureMixin (private): _addStructureToMmJag, _loadStrucFromMmJag

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

Class Variables

[hide private]

Inherited from OptimizationTabMarkerMixin: MARKER_TAB_CLASSES

Instance Variables

[hide private]

Inherited from CoordinateMarkerMixin (private): _selected_eid_atom_total, _selected_eids

Inherited from MarkerMixin: MARKER_TABS

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

setup(self)

Initialize self._selected_entries

Overrides: MultiStructureMixin.setup

_connectInputTabSignals(self)

Panels with a MultiStructureTab do not have an input tab, so there's no signal to connect here.

Overrides: CoordinateMarkerMixin._connectInputTabSignals

clearConstraintsIfProject(self)

Since the MultiStructureTab input is not dependant on the project table, ignore project table changes. (Note that this function overrides the CoordinateMarkerMixin function of the same name.

Overrides: CoordinateMarkerMixin.clearConstraintsIfProject

_clearConstraintsStructureCheck(self)

If the number of atoms in any of the structures listed in the MultiStructureTab change, clear all constraints.

Overrides: CoordinateMarkerMixin._clearConstraintsStructureCheck

_getAtomTotals(self, eids)

Get the total number of atoms for the structures of the specified entry ids.

Parameters:

eids (list or NoneType) - A list of entry ids or None

Returns: list or NoneType

A list of the total number of atoms for each entry id. If the project table is not avaialable or if eids is None, None will be returned.

clearConstraintsIfMultiStrucTab(self)

If the user changes the structures listed on the MultiStructureTab, clear all constraints. Only allow picking if the listed structures have the same number of atoms and atom names, and only allow picking for the listed structures.