Source code for schrodinger.application.jaguar.gui.tabs.input_sub_tabs.basis_set

import schrodinger
from schrodinger.ui import picking

from ... import utils as gui_utils
from ...ui import input_sub_tabs as sub_tabs_ui
from ..sub_tab_widgets import basis_set_widgets
from . import base_sub_tab

maestro = schrodinger.get_maestro()


[docs]class BasisSetSubTab(base_sub_tab.BaseSubTab):
    """
    An Input tab sub-tab for per-atom basis sets

    See parent class for documentation on the class variables
    """

    NAME = "Per-Atom Basis"
    TABLE_MODEL_CLASS = basis_set_widgets.BasisSetModel
    PROXY_MODEL_CLASS = basis_set_widgets.BasisSetProxyModel
    UI_MODULE = sub_tabs_ui.basis_set_ui

[docs]    def setup(self):
        self.picker = picking.PickAtomToggle(self.ui.pick_atom_cb,
                                             self.atomPicked)

[docs]    def atomPicked(self, ws_atom_num):
        """
        Respond to the user picking a workspace atom

        :param ws_atom_num: The atom number of the selected atom in the
            workspace structure
        :type ws_atom_num: int
        """

        atom_name, atom_num, eid, title = gui_utils.get_atom_info(ws_atom_num)
        if self._proxy_model.isAcceptableEid(eid):
            self._table_model.addRow(eid, title, atom_name, atom_num)
        else:
            err = "This entry is not currently selected in the project table."
            self.warning(err)

[docs]    def activate(self):
        # See parent class for documentation
        self.ui.pick_atom_cb.setChecked(True)

[docs]    def deactivate(self):
        # See parent class for documentation
        self.ui.pick_atom_cb.setChecked(False)

[docs]    def saveSettings(self, jag_input, eid):
        # See parent class for documentation
        rows = self._table_model.rowsForEid(eid)
        for cur_row in rows:
            # If we're doing an edit (instead of a start or a write), then we
            # haven't run validate() and some of the basis sets may be None.
            if cur_row.basis:
                jag_input.setAtomicBasis(cur_row.atom_num, str(cur_row.basis))

[docs]    def loadSettings(self, jag_input, eid, title, struc):
        # See parent class for documentation
        self._table_model.clearDataForEid(eid)
        bases = jag_input.getAllAtomicBases()
        for atom_num, cur_basis in bases.items():
            atom_name = struc.atom[atom_num].name
            self._table_model.addRow(eid, title, atom_name, atom_num, cur_basis)

[docs]    def validate(self):
        # See parent class for documentation
        bad_data = self._proxy_model.checkBasisSets()
        if not bad_data:
            return None
        err = "Invalid per-atom basis sets selected:"
        for struc_name, atoms in bad_data.items():
            joined_atoms = ", ".join(atoms)
            err += "\n\t%s: %s" % (struc_name, joined_atoms)
        return err

[docs]    def perAtomBasisSetsPresent(self):
        """
        Have any per-atom basis sets been set?

        :return: True if there are per-atom basis sets for any currently
            selected structures.  False otherwise.
        :rtype: bool
        """

        return bool(self._proxy_model.rowCount())