schrodinger.application.jaguar.gui.base_panel module¶
- class schrodinger.application.jaguar.gui.base_panel.JaguarConfigDialog(parent, help_topic='JAGUAR_TOPIC_JAGUAR_PANEL_JOB_SETTINGS', **kw)¶
Bases:
schrodinger.ui.qt.config_dialog.ConfigDialog
Just like ConfigDialog except that new UX is used for OpenMP settings: Instead of option to select threads vs CPUs, now there is a checkbox for limiting the number of subjobs, and a #max subjobs spinbox.
- __init__(parent, help_topic='JAGUAR_TOPIC_JAGUAR_PANEL_JOB_SETTINGS', **kw)¶
See class docstring. Raises an Exception if the disposition specified as the default is not recognized.
If pre_close_command is specified, it will be run when the user presses the Start button. The dialog is only closed if that function returns 0.
- updateOpenMPInfo()¶
Enable/disable the limit subjobs widgets based on whether the checkbox is checked or not.
- getNumCpusToValidate(is_queue=False)¶
Return the max # CPUs to pass in to validateNumOpenMP()
- Is_queue
Ignored
- Is_queue
bool
- Return type
int
- Returns
total number of CPUs
- getOpenMPSettings()¶
- Based on Open MP settings, return a tuple of:
Maximum number of CPUs to use
Number of threads to use (always 0 in this subclass)
Maximum number of subjobs to create.
- Returns
(#cpus, #threads, #subjobs)
- Return type
(int, int, int)
- class schrodinger.application.jaguar.gui.base_panel.BaseJaguarPanel(**kwargs)¶
Bases:
schrodinger.ui.qt.appframework2.af2.JobApp
A base class for all Jaguar GUIs. Subclasses should define TABS and TASK_NAME.
- Variables
TASK_NAME (str) – The name of the panel
SHORT_NAME (str) – A shortened version of
TASK_NAME
. Used in constructing job names.TABS (list) – The list of tabs that a panel should contain. Each tab must be a
schrodinger.application.jaguar.gui.tabs.base_tab.BaseTab
subclass.INPUT_SUB_TABS (list) – The list of sub-tabs for the Input tab. Only used if
TABS
contains a subclass ofschrodinger.application.jaguar.gui.tabs. input_tab.InputTabWithSubTabs
. Each sub-tab must be aschrodinger. application.jaguar.gui.tabs.input_sub_tabs.base_sub_tab.BaseSubTab
subclass.EDIT_DLG_CLASS – The edit dialog class to use for the panel. Subclasses may override this to be a subclass of
EditDialog
.
- TASK_NAME = ''¶
- SHORT_NAME = ''¶
- TABS = []¶
- INPUT_SUB_TABS = []¶
- EDIT_DLG_CLASS¶
alias of
schrodinger.application.jaguar.gui.edit_dialog.EditDialog
- getTabParentAndLayout()¶
Get the parent widget for all tabs and layout to place the tabs into.
- setPanelOptions()¶
Define instance variables that specify the creation of the panel.
- setup()¶
Instantiate the tab widget and tabs. Sub-tabs will also be added to the Input tab if necessary.
- getTab(tab_class)¶
Get the tab of the specified class
- Parameters
tab_class (type) – The class of the tab to retrieve
- launchJaguarJob(jag_input)¶
Launch the specified job.
- Parameters
jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – A JaguarInput object to run- Returns
A job object for the launched job
- Return type
- createCmd()¶
Create the command line for job launching. Note that the input file name will be added in
launchJaguarJob
.- Note
This function is intended to be overridden in BaseJaguarPanel subclassses that use different command lines. This code should not be moved into launchJaguarJob.
- jobnameArg(jobname=None)¶
Build the command line arguments for passing the job name.
- Parameters
jobname (str) – The jobname to use. If not provided the panel jobname will be used
- Returns
A list of command line arguments
- Return type
list
- getNumStructures()¶
Get the number of structures that this panel is currently representing
- reset()¶
Reset the panel after prompting the user for confirmation
- Returns
Returns False if the user does not want to reset. This will prevent AF2 from resetting the input selector.
- Return type
bool or NoneType
- getConfigDialog()¶
Get the job configuration dialog
- runTabValidation()¶
Run validation for each tab. If any tab raises an error, immediately switch to that tab and return the error.
- checkKeywordsLE()¶
- generateStatus()¶
Create the status bar message. This function will prepend any Jaguar- specific status bar message before the standard job information. The Jaguar-specific status bar message can be generated by defining generateJaguarStatus().
- generateJaguarStatus()¶
Create a Jaguar-specific status bar message. This function should be defined in any subclass that wishes to modify the status bar message.
- Returns
The Jaguar-specific status bar message, or None if no such message is desired.
- Return type
str or NoneType
- getMmJagKeywords()¶
Get Jaguar keywords that are specific to this panel and not set in any of the tabs.
- Returns
A dictionary of Jaguar keywords
- Return type
dict
- class schrodinger.application.jaguar.gui.base_panel.StandardStatusMixin¶
Bases:
object
A mixin that will add the standard Jaguar status bar text to a Jaguar panel. Classes that use this mixin must have both a “Theory” tab and a “Molecule” tab with a basis selector.
- __init__()¶
Connect signals so the status bar is updated whenever the user changes the basis or theory level
- generateJaguarStatus()¶
Create the standard Jaguar status bar message, such as “Jaguar: B3LYP / 6-31**, Single Point Energy”
- Returns
The Jaguar status bar message
- Return type
str
- class schrodinger.application.jaguar.gui.base_panel.TaskStatusMixin¶
Bases:
object
A mixin that will add the task name to the status bar text. No specific tabs are required.
- generateJaguarStatus()¶
Create a Jaguar status bar message containing the task name, similar to “Jaguar: pKa”
- Returns
The Jaguar status bar message
- Return type
str
- class schrodinger.application.jaguar.gui.base_panel.PropertiesMixin¶
Bases:
object
A mixin that will send updates the Properties tab whenever the relevant settings in the “Theory” or “Molecule” tab change. Classes that use this mixin must have must have a “Theory” and a “Properties” tab, and must have a “Molecule” tab with a basis selector.
- __init__()¶
Connect a signal from the Theory tab to the Properties tab whenever the theory level is changed
- updatePropertiesTab()¶
Notify the properties tab that the level of theory or basis set has been updated.
- class schrodinger.application.jaguar.gui.base_panel.NoInputTabJobMixin¶
Bases:
object
A mixin that will add the standard Jaguar job running and writing behavior. The write option in the gear menu will use a custom dialog box that allows the user to select between writing a .bat or an .in file.
- updateAndCheckMmJag()¶
Update and validate self._jag_input, the
schrodinger.application.jaguar.input.JaguarInput
object containing the settings for the input file.
- start()¶
Launch the job. Note that
updateAndCheckMmJag
must be run before this function to update and validate self._jag_input.- Returns
A job object for the launched job
- Return type
- class schrodinger.application.jaguar.gui.base_panel.ReadEditMixin¶
Bases:
object
A mixin for panels that should include Read… and Edit… in the gear menu
- setup()¶
- getJaguarInputFromFile(filename)¶
Get the JaguarInput and WorkflowInput object created from the given input file
- Parameters
filename (str) – The name of the input file
- Return type
(JaguarInput, WorkflowInput or None)
- Returns
The first return value is the JaguarInput object if the file can be processed. The second return value is the WorkflowInput object if the input file is for a Jaguar workflow that supports these objects, otherwise it is None.
- Raises
mmcheck.MmException – If the file can’t be processed
- read(allowed_options=None)¶
Read in the user-specified Jaguar input file and apply it’s settings to the panel.
- Parameters
allowed_options (list) – list of allowed options for the Read dialog. Items of the list should be keys in the
schrodinger.jaguar.gui.filedialog.ReadFileDialog.OPTION_TEXT
dictionary.
- editInput()¶
Display the edit dialog
- jagInputEdited(jag_input, new_struc_flag)¶
Process the Jaguar settings that the user entered in the Edit dialog.
- Parameters
jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The Jaguar settings from the Edit dialognew_struc_flag (int) –
A flag indicating whether the structure in
jag_input
object should be loaded into the workspace. The flag must be one of:EditDialog.SAME_STRUCTURE
: The workspace was not changed by the Edit dialog and does not need to be changed.NEW_STRUCTURE
: The structure injag_input
is new and should be loaded into the workspace.RELOAD_STRUCTURE
: The structure injag_input
is not new, but the Edit dialog changed the workspace, so the workspace should be restored to its previous state.
- restorePreviouslyIncludedEntry()¶
Restore the workspace to it’s previous state if the Edit dialog didn’t change the structure but did clear the workspace via a Preview.
- Returns
A tuple of:
The entry id of the previously included entry, or None if there wasn’t one
The title of the previously included entry, or None if there wasn’t one
- Return type
tuple
- runEditedInput(jag_input)¶
Run a job using the JaguarInput file created in the Edit dialog.
- Parameters
jag_input (
schrodinger.application.jaguar.input.JaguarInput
) – The JaguarInput object to run
- class schrodinger.application.jaguar.gui.base_panel.MultiStructureMixin¶
Bases:
object
A mixin for panels that contain a MultiStructureTab. Note that this mixin assumes that the ReadEditMixin is present, and MultiStructureMixin must be listed before ReadEditMixin in the class declaration.
- setPanelOptions()¶
Remove the input selector
- setup()¶
- projectUpdated()¶
- useParallelArg()¶
- editInput()¶
Override the ReadEditMixin function to display the edit dialog. Since we have no input selector, the checks present in ReadEditMixin.editInput() are not necessary here (and would lead to tracebacks).
- class schrodinger.application.jaguar.gui.base_panel.InputTabMixin¶
Bases:
object
A mixin for panels that use the Input tab. This mixin removes the input selector and keeps the selected structures table up to date. Note that this mixin must appear on the inheritance list before ReadEditMixin.
- setPanelOptions()¶
Remove the input selector
- setup()¶
Store a reference to the input tab and make sure that data from table delegates is commited when the gear menu is accessed
- projectUpdated()¶
Update the table whenever the project updates
- workspaceChanged(what_changed)¶
Update the table whenever the workspace changes in case the user changed the charge of a molecule.
- Parameters
what_changed (str) – A flag indicating what changed in the workspace
- getTheoryAndSpinData(eid)¶
Get keywords related to the theory and spin for a structure.
- Parameters
eid (int) – Entry ID to get theory and spin settings for
- Return type
(str, dict, utils.SpinTreatment, dict)
- Returns
method, Dictionary of theory related keywords, the spin treatment, and a dictionary of spin-related keywords
- class schrodinger.application.jaguar.gui.base_panel.InputTabJobMixin¶
Bases:
schrodinger.application.jaguar.gui.base_panel.InputTabMixin
A mixin for panels that use the Input tab and launch “standard” Jaguar jobs (i.e. one .in file per structure). Implies InputTabMixin. Note that this mixin must appear on the inheritance list before ReadEditMixin.
- start()¶
Launch the job. Note that
_getGeneralSettings
must be run before this function to update and validate self._jag_input.- Returns
A job object for the launched job
- Return type
- getNumStructures()¶
- class schrodinger.application.jaguar.gui.base_panel.InputMultiplicityMixin¶
Bases:
object
Base class for any mixin that needs to get list of entries with spin multiplicities greater than one. It defines input tab and provides function that returns list of names for the entries that have spin multiplicity greater than one.
- setup()¶
Initialize mixin.
- class schrodinger.application.jaguar.gui.base_panel.PropertiesValidatorMixin¶
Bases:
schrodinger.application.jaguar.gui.base_panel.InputMultiplicityMixin
A mixin that verifies that all selected properties can be calculated for the input entries. The check is done for certain properties that can not be calculated for entries with spin multiplicity > 1. Classes that use this mixin must have both “Input” and “Properties” tabs.
- setup()¶
Initialize Mixin.
- checkMultiplicityProperty()¶
This function creates a list of entries for which some properties can not be calculated. A warning message is presented that shows both entry names and a list of offending properties.
- Returns
True if all calculations can be run, otherwise returns a tuple that contains False and a string with informative message.
- Return type
bool or tuple
- class schrodinger.application.jaguar.gui.base_panel.ExcitedStateValidatorMixin¶
Bases:
schrodinger.application.jaguar.gui.base_panel.InputMultiplicityMixin
A mixin that verifies that there are no input structures with spin multiplicity greater than one when excited state toggle is set in theory tab. Classes that use this mixin must have both “Input” and “Theory” tabs.
- setup()¶
Initialize Mixin.
- checkMultiplicity()¶
When excited state toggle is checked in theory tab, construct list of entries with spin multiplicity greater than one. If such entries are found a warning message is presented that shows their names.
- Returns
True if all calculations can be run, otherwise returns a tuple that contains False and a string with informative message.
- Return type
bool or tuple
- class schrodinger.application.jaguar.gui.base_panel.UseConsistentOrbitalsMixin¶
Bases:
object
A mixin for panels where the SCF tab contains a “Use consistent orbitals” checkbox. Note that this mixin requires InputTabJobMixin and that UseConsistentOrbitalsMixin must appear before InputTabJobMixin in the inheritance list. This mixin also requires panels to have a ProvidesTheoryMixin tab (typically the Input tab) and a Theory tab.
- setup()¶
- start()¶
Launch the job. If the following criteria are met, canonical.py will be used to run the job:
The “Use consistent orbitals” checkbox is checked.
There are multiple structures selected
All structures have the same basis set
Otherwise, the job will be run as a standard Jaguar job (i.e. jaguar run). Also note that
_getGeneralSettings
must be run before this function to update and validate self._jag_input.- Returns
A job object for the launched job
- Return type
- class schrodinger.application.jaguar.gui.base_panel.CoordinateDialog(parent, is_scan)¶
Bases:
PyQt6.QtWidgets.QDialog
This dialog allows user to select corrective action when the same coordinate is found in the lists of scans and constraints.
- DELETE_CONSTRAINT = 0¶
- DELETE_SCAN = 1¶
- DELETE_BOTH = 2¶
- __init__(parent, is_scan)¶
Initialize dialog.
- Parameters
parent (QtCore.QObject) – parent of this dialog.
is_scan (bool) – flag coordinate as scan (True) or constraint (False)
- display()¶
Brings up the dialog and waits for the user to close it. Returns the selected option. Returns default option if the user cancels the dialog.
- Returns
one of three possible choices (delete constraint, scan or both)
- Return type
int
- class schrodinger.application.jaguar.gui.base_panel.MarkerMixin¶
Bases:
object
A mixin for panels that want markers displayed only when certain tabs are active. Subclasses must define MARKER_TAB_CLASSES.
- Variables
MARKER_TAB_CLASSES (list) – A list of tab classes. Markers will only be displayed when a tab on this list is active.
MARKER_TABS (list) – A list of tab instances. Markers will only be displayed when a tab on this list is active. Populated from MARKER_TAB_CLASSES.
- MARKER_TAB_CLASSES = []¶
- setup()¶
- showAllJaguarMarkers()¶
Display markers if a marker tab is active. Hide all markers otherwise.
- Note
This function is named showAllJaguarMarkers() so it will override the AF2 showAllJaguarMarkers() function. Note that it doesn’t always show all markers.
- class schrodinger.application.jaguar.gui.base_panel.CoordinateMarkerMixin¶
Bases:
schrodinger.application.jaguar.gui.base_panel.MarkerMixin
A mixin for marking constraints from the Scan or Optimization tabs. Note that this mixin should not be directly applied to a panel. Instead, the OptimizationTabMarkerMixin, ScanTabMarkerMixin, or OptimizationAndScanMixin should be used.
- Current limitations:
If the user changes the element of an constrained (or scanned) atom, the constraint (or scan) will not be updated.
- Variables
_selected_eids (set) – A set of entry ids currently selected in the project table. If the selected entries changes, all constraints will be cleared.
_selected_eid_atom_total (int or NoneType) – If there is only one entry id in
_selected_eids
, then_selected_eid_atom_total
contains the number of atoms in that entry. If the number of atoms changes, all constraints will be cleared. If_selected_eids
is empty of contains more than one entry id, then_selected_eid_atom_total
is None.
- setup()¶
Initialize self._selected_entries
- layOut()¶
Once setup is complete, properly initialize the selected entries for the Scan and/or Optimization tabs
- clearConstraintsIfWorkspace(what_changed)¶
Check to see if coordinate picking is allowed or if constraints need to be cleared in response to a workspace change. This callback is needed when the user adds or deleted atoms.
- Parameters
what_changed (str) – A flag indicating what has changed in the workspace
- clearConstraintsIfProject()¶
Check to see if coordinate picking is allowed or if constraints need to be cleared in response to a project table change.
- stopPicking()¶
Stop atom picking in response to changing tabs
- class schrodinger.application.jaguar.gui.base_panel.OptimizationTabMarkerMixin¶
Bases:
schrodinger.application.jaguar.gui.base_panel.CoordinateMarkerMixin
A mixin for marking constraints from the Optimization tab
- MARKER_TAB_CLASSES = [<class 'schrodinger.application.jaguar.gui.tabs.optimization_tab.OptimizationTab'>]¶
- setup()¶
Initialize self._selected_entries
- class schrodinger.application.jaguar.gui.base_panel.ScanTabMarkerMixin¶
Bases:
schrodinger.application.jaguar.gui.base_panel.CoordinateMarkerMixin
A mixin for marking constraints from the Scan tab
- MARKER_TAB_CLASSES = [<class 'schrodinger.application.jaguar.gui.tabs.scan_tab.ScanTab'>]¶
- setup()¶
Initialize self._selected_entries
- class schrodinger.application.jaguar.gui.base_panel.MultiStructurePanelMarkerMixin¶
Bases:
schrodinger.application.jaguar.gui.base_panel.OptimizationTabMarkerMixin
,schrodinger.application.jaguar.gui.base_panel.MultiStructureMixin
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.
- setup()¶
Initialize self._selected_entries
- clearConstraintsIfProject()¶
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.
- clearConstraintsIfMultiStrucTab()¶
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.
- class schrodinger.application.jaguar.gui.base_panel.OptimizationAndScanMixin¶
Bases:
schrodinger.application.jaguar.gui.base_panel.CoordinateMarkerMixin
A mixin that receives updates from Scan and Optimization tabs when new coordinate is added. It then checks whether this coordinate is defined as both scan and constraints coordinate. If this is the case a warning is shown
This mixin also ensures that constraints from both the Scan and Optimization tabs are marked.
Classes that use this mixin must have both “Scan” and “Optimization” tabs.
- MARKER_TAB_CLASSES = [<class 'schrodinger.application.jaguar.gui.tabs.optimization_tab.OptimizationTab'>, <class 'schrodinger.application.jaguar.gui.tabs.scan_tab.ScanTab'>]¶
- SCAN = 'scan'¶
- OPTIMIZATION = 'optimization'¶
- setup()¶
Connect the appropriate signals from Scan and Optimization tabs
- checkConstraintCoords(atoms, coordinate_type)¶
This function checks whether a given coordinate entity already exists in constraint coordinates list. If it is there already a warning message is shown.
- checkScanCoords(atoms, coordinate_type)¶
This function checks whether a given coordinate entity already exists in scan coordinates list. If it is there already a warning message is shown.
- resolveCoordsConflict(atoms, coordinate_type, is_scan)¶
Shows dialog that prompts user to resolve conflict between scan and constraint.
- Parameters
atoms (list) – list of atom for new coordinate
coordinate_type (int) – coordinate type
is_scan (bool) – flag coordinate as scan (True) or constraint (False)
- showAllJaguarMarkers()¶
Display the appropriate markers if a marker tab is active. Hide all markers otherwise.
- Note
This function is named showAllJaguarMarkers() so it will override the AF2 showAllJaguarMarkers() function. Note that it never actually shows all markers.
- stopPicking()¶
Stop atom picking in response to changing tabs
- class schrodinger.application.jaguar.gui.base_panel.SubTabMixin¶
Bases:
object
A mixin for panels that contain an InputTab with sub-tabs. This mixin controls markers and atom picking activation/deactivation. Requires InputTabMixin and must appear before InputTabMixin on the inheritance list.
- setup()¶
- deactivateTabs()¶
Deactivate workspace atom picking in all tabs
- showEvent(event)¶
When the panel is shown, activate workspace atom picking if necessary
See Qt documentation for an explanation of the argument
- tabChanged(new_index)¶
When the tab is changed, activate the newly selected tab
- Parameters
new_index (int) – The index of the newly selected tab
- showAllJaguarMarkers()¶
Display only markers for the current sub-tab and apply the sub-tab- specific settings
- Note
This function is named showAllJaguarMarkers() so it will override the AF2 showAllJaguarMarkers() function. Note that it doesn’t always show all markers.
- addSubTabMarker(atoms, settings, sub_tab_name)¶
Add a workspace marker for the specified sub-tab. If a marker already exists for the given atoms, sub-tab-specific settings will be added to the marker.
- Parameters
atoms (list) – A list of atoms to add the marker for
settings (dict) – The marker settings
sub_tab_name (str) – The name of the sub-tab that the marker is for
- removeSubTabMarker(atoms, sub_tab_name)¶
Delete a workspace marker for the specified sub-tab. If the marker applies to other sub-tabs, then only the sub-tab-specific settings for the given sub-tab will be deleted.
- Parameters
atoms (list) – A list of atoms to remove the marker for
sub_tab_name (str) – The name of the sub-tab that the marker is for
- setSubTabMarkerHighlighting(atoms, highlight, sub_tab_name)¶
Change the workspace marker highlighting for the specified marker.
- Parameters
atoms (list) – A list of atoms to change the highlighting for
highlight (bool) – Whether to highlight (True) or unhighlight (False) the specified marker
sub_tab_name (str) – The name of the sub-tab that the marker is for
- Note
This function assumes that the specified sub-tab is currently active.
- projectUpdated()¶
Make sure that marker visibility is updated after the Input table has updated the included structures so that we can remove markers for structures that have been removed from the panel.
- theoryToInput()¶
When the level of theory changes, pass the new theory level to the Input tab so it can enable or disable the Charge Constraints sub-tab as necessary.
- class schrodinger.application.jaguar.gui.base_panel.AutomaticJobnameMixin¶
Bases:
object
A mixin that automatically generates the jobname using the current panel settings. See PANEL-2712 for additional information.
- setup()¶
Search for any tabs that contain jobname-relevant settings and connect signals so that the jobname updates when the appropriate settings change.
- setPanelOptions()¶
- jobnameData()¶
- onMethodChanged()¶
Perform any needed cross-tab updates based on the current method changing
- class schrodinger.application.jaguar.gui.base_panel.StandardPanel¶
Bases:
schrodinger.application.jaguar.gui.base_panel.AutomaticJobnameMixin
,schrodinger.application.jaguar.gui.base_panel.InputTabJobMixin
,schrodinger.application.jaguar.gui.base_panel.StandardStatusMixin
,schrodinger.application.jaguar.gui.base_panel.PropertiesMixin
,schrodinger.application.jaguar.gui.base_panel.ReadEditMixin
,schrodinger.application.jaguar.gui.base_panel.PropertiesValidatorMixin
,schrodinger.application.jaguar.gui.base_panel.ExcitedStateValidatorMixin
,schrodinger.application.jaguar.gui.base_panel.BaseJaguarPanel
- A convenience class for standard Jaguar panels that:
Use the standard status bar message
Contain a Theory tab, a Propertiy tab, and an Input tab with a basis selector
Have Read… and Edit… options in the gear menu
- class schrodinger.application.jaguar.gui.base_panel.StandardPanelNoInputTab¶
Bases:
schrodinger.application.jaguar.gui.base_panel.StandardStatusMixin
,schrodinger.application.jaguar.gui.base_panel.PropertiesMixin
,schrodinger.application.jaguar.gui.base_panel.ReadEditMixin
,schrodinger.application.jaguar.gui.base_panel.NoInputTabJobMixin
,schrodinger.application.jaguar.gui.base_panel.BaseJaguarPanel
A convenience class for standard Jaguar panels that use a “Molecule” tab (with a basis selector) in place of an “Input” tab.
- class schrodinger.application.jaguar.gui.base_panel.MultiStructurePanel¶
Bases:
schrodinger.application.jaguar.gui.base_panel.AutomaticJobnameMixin
,schrodinger.application.jaguar.gui.base_panel.MultiStructurePanelMarkerMixin
,schrodinger.application.jaguar.gui.base_panel.StandardPanelNoInputTab
A convenience class for standard Jaguar panels that use a MultiStructureTab.