schrodinger.application.matsci.chargegui module

Classes to aid in assigning charges to atoms in a GUI

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.matsci.chargegui.BasisSetSelector(label, basis_set, tip=None, layout=None)

Bases: schrodinger.ui.qt.swidgets.SFrame

A frame that contains a label, line edit and pop up widgets for specifying a basis set

getBasis()

Get the current basis set

Return type:str Returns:The specified basis set

reset()

Reset the widgets

setStructure(struct)

Set the structure for the basis set edit to determine valid basis sets

Parameters:struct (schrodinger.structure.Structure) – The structure to use for checking basis sets

validate()

Check if all widgets are in allowed states

Return type:(False, msg) or True Returns:False and error message if something is wrong, True if everything is OK. Return value is acceptable for an AF2 valiator.

class schrodinger.application.matsci.chargegui.ChargePropertySelector(label, layout=None, tip=None)

Bases: schrodinger.ui.qt.propertyselector.PropertySelectorMenu

A widget that allows the user to pick from a list of properties from a combobox and shows the user the “User” version of the property name (Property Name rather than x_prog_Property_Name)

static getAllPotentialAtomChargeProperties(structs)

Accumulate a list of all numeric atomic properties in all structures, removing any on the NON_CHARGE_PROPS list

Parameters:structs (list) – Each item is a schrodinger.structure.Structure object. Return type:list Returns:A list of all numeric (r_, i_) atom properties found in structs. The list is sorted alphabetically.

getSelectedProp()

Return the x_prog_property_name form of the selected property

Return type:str or None Returns:The x_prog_property_name value of the selected property or None if no property is selected

isVisible()

Check if the combobox is visible

Return type:bool Returns:True if visible, False if not

reset()

Reset the combobox

setVisible(state)

Set the combobox and label visible or hidden

Parameters:state (bool) – Whether to show (True) or hide (False) the widgets

updateProperties(structs)

Fill the combobox with all allowed atom properties available in structs

Parameters:structs (list or None) – If a list, each item is a schrodinger.structure.Structure object. Use None to remove all atom properties but the default

class schrodinger.application.matsci.chargegui.NeighborTreatment(quantum=False, label=None, basis_set='3-21G', layout_type='horizontal', **kwargs)

Bases: schrodinger.ui.qt.swidgets.SFrame

An SFrame that contains a set of widgets that allows the user to pick whether neighboring atoms will be dealt with as atoms, existing charges or on-the-fly ESP charges

getBasis()

Get the currently selected basis set if the treatment method requires one

Return type:str or None Returns:A current basis set or None if the current treatment does not use a basis set

getFlags(flag_names=None)

Get the command line flags generated by this set of widgets

Parameters:flag_names (dict) – Used to modify flag names to custom values. Keys are default flag names (BASIS_FLAG, USE_Q_FLAG module constants) and values are the new flag string to use. Return type:list Returns:A list of command line flags and values that capture the current state of these widgets.

getMethod()

Get the current treatment method

Return type:str Returns:The selected treatment method

getQProp()

Get the currently selected charge property if applicable

Return type:str or None Returns:The current charge property or None if the current treatment does not use a charge property (or none is available). The property will be in the x_prog_property_name format.

methodChanged()

React to changing the treatment method

reset()

Reset all the widgets

updateProperties(structs)

Update the available charge properties based on structs

Parameters:structs (list) – A list of structures to pull charge properties from

validate()

Validate that the widgets are in a proper state

Return type:True or (False, msg) Returns:True if everything is OK or (False, msg) if something is wrong. msg will describe the issue. The return value is consistent with af2 validation methods