schrodinger.application.jaguar.gui.input_tab_widgets_pka module

class schrodinger.application.jaguar.gui.input_tab_widgets_pka.AtomSelectionDelegate(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.CommitMultipleDelegate, schrodinger.ui.qt.delegates.DefaultMessageDelegate

A delegate for selecting a pKa atom. The atom name can either be typed into the line edit or selected from the workspace. A tool tip containing instructions will appear when the editor is first open and any time the user hovers their mouse over the editor. If the user clicks on an atom from the wrong structure, the atom will be ignored and a tool tip warning will appear. Clicking on an atom does not close the editor so that the user can immediately pick a different atom if desired.

Variables:set_pka_marker (PyQt5.QtCore.pyqtSignal) –

A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:
MAESTRO_STATUS_MESSAGE = 'Pick an atom to be treated as the pKa atom'
TOOL_TIP_INSTRUCTIONS = 'Click an atom in the workspace to\nset it as the pKa atom or type the\natom name here.'
TOOL_TIP_WRONG_EID = 'The atom you selected is not\npart of this structure.'
createEditor(parent, option, index)
eventFilter(editor, event)

Make sure that the editor doesn’t close when the user clicks on another window since that will prevent the user from being able to click on an atom.

Parameters:
  • editor (PyQt5.QtWidgets.QWidget) – The pKa atom line edit
  • event – A Qt event
  • event – PyQt5.QtCore.QEvent
Note:

We don’t need to worry about the case where the user clicks on a different widget in the pKa panel after selecting an atom. Since the editor was the last widget with focus in the pKa panel, it will receive another FocusOut event when the other widget receives focus, and that FocusOut event will cause the editor to close.
setEditorData(editor, index)
setModelData(editor, model, index)
set_pka_marker
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesColumnsPka

Bases: object

Column constants for the pKa selected entries table

BASIS = -1
CHARGE = 3
HEADERS = ['ID', 'In', 'Entry Title', 'Charge', 'Spin Mult.', 'pKa Atom']
ID = 0
INCLUSION = 1
NUM_COLS = 6
PKA_ATOM = 5
SPIN_MULT = 4
TITLE = 2
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesModelPka(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesModel

The data model for the pKa selected entries table

Variables:set_pka_marker (PyQt5.QtCore.pyqtSignal) –

A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:
COLUMN

alias of InputEntriesColumnsPka

ROW_CLASS

alias of ProjEntryPka

addPkaMarkers(index, start_row, end_row)

Add pKa workspace atom markers for the specified rows

Parameters:
  • index – Not used, but present for Qt compatability
  • start_row (int) – The first row to add a pKa marker to
  • end_row (int) – The last row to add a pKa marker to
checkPkaAtoms()

Make sure that all structure have a valid pKa atom selected

Returns:A tuple of - A list of structures with invalid pKa atoms - A list of structures with no pKa atom
Return type:tuple
data(index, role=0)
getStructures()
removePkaMarkers(index, start_row, end_row)

Remove the pKa workspace atom markers for the specified rows

Parameters:
  • index – Not used, but present for Qt compatibility
  • start_row (int) – The first row to add a pKa marker to
  • end_row (int) – The last row to add a pKa marker to
setData(index, value, role=2)
set_pka_marker
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.InputEntriesViewPka(parent)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.InputEntriesView

The view for the pKa selected entries table

Variables:set_pka_marker (PyQt5.QtCore.pyqtSignal) –

A signal emitted when a new pKa atom should be marked in the workspace. Emitted with two arguments:
COLUMN

alias of InputEntriesColumnsPka

set_pka_marker
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryPka(row=None)

Bases: schrodinger.application.jaguar.gui.input_tab_widgets.ProjEntry

PKA_ATOM_PROP = 's_m_pKa_atom'
PKA_INVALID = 1
PKA_MISSING = 2
PKA_VALID = 0
checkPkaAtom()

Make sure that a valid pKa atom(s) is specified

Returns:PKA_VALID if all valid pKa atoms are specified, PKA_INVALID if any invalid pKa atom is specified, and PKA_MISSING is no pKa atom is specified.
Return type:int
getPkaAtom()

Get the currently selected pKa atom(s)

Returns:If the currently selected pKa atom(s) is valid, returns the list of atoms itself. Otherwise, returns None.
Return type:list or NoneType
getStructureWithJagNames()

Return the entry structure with jaguar atom naming applied

Returns:The structure with jaguar atom naming applied
Return type:schrodinger.structure.Structure
reset()
update(row)
class schrodinger.application.jaguar.gui.input_tab_widgets_pka.ProjEntryTuplePka(entry_id, struc, charge, spin_mult, pka_atom)

Bases: tuple

charge

Alias for field number 2

entry_id

Alias for field number 0

pka_atom

Alias for field number 4

spin_mult

Alias for field number 3

struc

Alias for field number 1