""" Interface for editing custom geometry restraints (as defined in mmtbx.monomer_library.pdb_interpretation). Currently only bonds and angles are supported. The parameters are specific to phenix.refine right now but they could theoretically be used in other programs. """ from __future__ import absolute_import, division, print_function import wxtbx.bitmaps from wxtbx import metallicbutton from wxtbx.phil_controls import simple_dialogs from wx.lib.agw import flatnotebook import wx from libtbx import str_utils import sys from six.moves import range ATOM_SELECTION_BUTTONS = 1 #----------------------------------------------------------------------- # Basic panel class CustomRestraintsPanel(wx.Panel): n_atom_selections = -1 list_label = None def __init__(self, *args, **kwds): style = kwds.get('style', 0) self.flag_atom_selection_buttons = (style & ATOM_SELECTION_BUTTONS) wx.Panel.__init__(self, *args, **kwds) self._default_label = "---" szr = wx.BoxSizer(wx.VERTICAL) self.SetSizer(szr) self.sizer = szr label = wx.StaticText(self, -1, self.list_label) font = label.GetFont() font.SetWeight(wx.FONTWEIGHT_BOLD) label.SetFont(font) szr.Add(label, 0, wx.ALL, 5) self.CreateList() self.Bind(wx.EVT_LIST_ITEM_SELECTED, self.OnSelect, self.lc) self.Bind(wx.EVT_LIST_ITEM_DESELECTED, self.OnDeSelect, self.lc) self.sizer.Add(self.lc, 1, wx.EXPAND|wx.ALL, 5) self.buttons = wx.BoxSizer(wx.HORIZONTAL) add_btn = self.AddControlButton( label="Add", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "edit_add", 16)) del_btn = self.AddControlButton( label="Delete", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "cancel", 16)) clear_btn = self.AddControlButton( label="Clear all", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "editdelete", 16)) update_btn = self.AddControlButton( label="Update selections", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "recur", 16)) options_btn = self.AddControlButton( label="Other options", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "run", 16)) self.Bind(wx.EVT_BUTTON, self.OnAdd, add_btn) self.Bind(wx.EVT_BUTTON, self.OnDelete, del_btn) self.Bind(wx.EVT_BUTTON, self.OnDeleteAll, clear_btn) self.Bind(wx.EVT_BUTTON, self.OnUpdate, update_btn) self.Bind(wx.EVT_BUTTON, self.OnOptionsMenu, options_btn) szr.Add(self.buttons, 0, wx.LEFT|wx.BOTTOM|wx.RIGHT, 5) self.sizer = szr self.CreateSelectionFields() szr.Layout() def AddControlButton(self, label, bitmap): btn = metallicbutton.MetallicButton( parent=self, label=label, bmp=bitmap, highlight_color=(200,220,240)) self.buttons.Add(btn, 0, wx.RIGHT, 5) return btn def CreateList(self): raise NotImplementedError() def CreateSelectionFields(self): raise NotImplementedError() def FillSelections(self): selections = self.lc.GetSelections() assert (len(selections) == self.n_atom_selections) for i, sele in enumerate(selections): field = self.GetSelectionControl(i) if (sele is not None): field.SetValue(sele) else : field.SetValue("") def GetSelectionEdits(self): selections = [] for i in range(self.n_atom_selections): field = self.GetSelectionControl(i) value = field.GetValue() if (value.isspace()) or (value == ""): value = None selections.append(value) return selections def GetSelectionControl(self, i): return getattr(self, "selection_%d" % (i+1)) def ClearSelections(self): for i in range(self.n_atom_selections): field = self.GetSelectionControl(i) field.SetValue("") def OnSelect(self, event): self.FillSelections() def OnDeSelect(self, event): self.ClearSelections() def OnDeleteAll(self, evt): if (self.lc.GetItemCount() == 0): return False confirm = wx.MessageBox(caption="Confirm delete", message="Are you sure you want to delete all items in the list?") if (confirm == wx.OK): self.lc.DeleteAllItems() self.lc.ClearRestraints() self.ClearSelections() def __getattr__(self, name): return getattr(self.lc, name) def OnOptionsMenu(self, event): raise NotImplementedError() def OnAdd(self, event): selections = self.GetSelectionEdits() # XXX if no list item is selected but the selection fields have been # edited, apply those to the new selection item_selected = (self.lc.GetFirstSelected() >= 0) self.lc.AddRestraint() if (not item_selected) and (selections != ([None]*len(selections))): self.lc.SetSelections(selections) self.FillSelections() def OnDelete(self, event): self.lc.DeleteRestraint() def OnUpdate(self, event): selections = self.GetSelectionEdits() self.lc.SetSelections(selections) def CreateAtomSelectionButton(self, selection_ctrl): btn = AtomSelectionButton( parent=self, selection_ctrl=selection_ctrl) self.Bind(wx.EVT_BUTTON, self.GetTopLevelParent().OnView, btn) return btn class AtomSelectionButton(metallicbutton.MetallicButton): def __init__(self, parent, selection_ctrl): metallicbutton.MetallicButton.__init__(self, parent=parent, label="Select...", bmp=wxtbx.bitmaps.fetch_icon_bitmap("actions", "select", 16), highlight_color=(200,220,240)) self.selection_ctrl = selection_ctrl class CustomBondPanel(CustomRestraintsPanel): n_atom_selections = 2 list_label = "Custom bond restraints:" def CreateList(self): self.lc = BondRestraintsList(self) def CreateSelectionFields(self): edit_szr = wx.FlexGridSizer(cols=3) self.sizer.Add(edit_szr, 0, wx.ALL, 5) edit_szr.Add(wx.StaticText(self, -1, "Atom selections:")) for i in range(2): edit_field = wx.TextCtrl(self, -1, size=(540,-1), style=wx.TE_PROCESS_ENTER, name="bond") setattr(self, "selection_%d" % (i+1), edit_field) edit_szr.Add(edit_field, 0, wx.ALL, 5) select_btn = (1,1) if (self.flag_atom_selection_buttons): select_btn = self.CreateAtomSelectionButton(edit_field) edit_szr.Add(select_btn, 0, wx.TOP|wx.BOTTOM|wx.ALIGN_CENTER_VERTICAL, 5) if (i == 0) : edit_szr.Add((1,1)) self.Bind(wx.EVT_TEXT_ENTER, self.OnUpdate, edit_field) def OnOptionsMenu(self, event): menu = wx.Menu() item1 = menu.Append(-1, "Set ideal distance") item2 = menu.Append(-1, "Set distance sigma") item3 = menu.Append(-1, "Set bond slack") item4 = menu.Append(-1, "Set symmetry operator") self.Bind(wx.EVT_MENU, self.lc.OnSetDistance, item1) self.Bind(wx.EVT_MENU, self.lc.OnSetSigma, item2) self.Bind(wx.EVT_MENU, self.lc.OnSetSlack, item3) self.Bind(wx.EVT_MENU, self.lc.OnSetSymop, item4) event.GetEventObject().PopupMenu(menu) menu.Destroy() class CustomAnglePanel(CustomRestraintsPanel): n_atom_selections = 3 list_label = "Custom angle restraints:" def CreateList(self): self.lc = AngleRestraintsList(self, size=(800,200)) def CreateSelectionFields(self): edit_szr = wx.FlexGridSizer(cols=3) self.sizer.Add(edit_szr, 0, wx.ALL, 5) edit_szr.Add(wx.StaticText(self, -1, "Atom selections:")) for i in range(3): edit_field = wx.TextCtrl(self, -1, size=(540,-1), style=wx.TE_PROCESS_ENTER, name="angle") setattr(self, "selection_%d" % (i+1), edit_field) edit_szr.Add(edit_field, 0, wx.ALL, 5) select_btn = (1,1) if (self.flag_atom_selection_buttons): select_btn = self.CreateAtomSelectionButton(edit_field) edit_szr.Add(select_btn, 0, wx.TOP|wx.BOTTOM|wx.ALIGN_CENTER_VERTICAL, 5) if (i < 2) : edit_szr.Add((1,1)) self.Bind(wx.EVT_TEXT_ENTER, self.OnUpdate, edit_field) def OnOptionsMenu(self, event): menu = wx.Menu() item1 = menu.Append(-1, "Set ideal angle") item2 = menu.Append(-1, "Set angle sigma") self.Bind(wx.EVT_MENU, self.lc.OnSetAngle, item1) self.Bind(wx.EVT_MENU, self.lc.OnSetSigma, item2) event.GetEventObject().PopupMenu(menu) menu.Destroy() class CustomPlanarityPanel(CustomRestraintsPanel): n_atom_selections = 1 list_label = "Custom planarity restraints:" def CreateList(self): self.lc = PlanarityRestraintsList(self, size=(800,200)) def CreateSelectionFields(self): edit_szr = wx.FlexGridSizer(cols=3) self.sizer.Add(edit_szr, 0, wx.ALL, 5) edit_szr.Add(wx.StaticText(self, -1, "Atom selection:")) self.selection_1 = wx.TextCtrl(self, -1, size=(540,64), style=wx.TE_PROCESS_ENTER, name="plane") edit_szr.Add(self.selection_1, 0, wx.ALL, 5) select_btn = (1,1) if (self.flag_atom_selection_buttons): select_btn = self.CreateAtomSelectionButton(self.selection_1) edit_szr.Add(select_btn, 0, wx.TOP|wx.BOTTOM|wx.ALIGN_CENTER_VERTICAL, 5) self.Bind(wx.EVT_TEXT_ENTER, self.OnUpdate, self.selection_1) def OnOptionsMenu(self, event): menu = wx.Menu() item1 = menu.Append(-1, "Set planarity sigma") self.Bind(wx.EVT_MENU, self.lc.OnSetSigma, item1) event.GetEventObject().PopupMenu(menu) menu.Destroy() #----------------------------------------------------------------------- # ListCtrl-derived classes class RestraintsListBase(wx.ListCtrl): restraint_name = None n_columns = -1 def __init__(self, *args, **kwds): kwds['style'] = wx.LC_REPORT|wx.LC_SINGLE_SEL wx.ListCtrl.__init__(self, *args, **kwds) self.CreateColumns() self._params = [] self._prefix = None def GetPhilPath(self): if (self._prefix is not None): return self._prefix + ".geometry_restraints.edits." + self.restraint_name else : return "geometry_restraints.edits." + self.restraint_name def SetPhilPrefix(self, prefix): self._prefix = prefix def ClearRestraints(self): self._params = [] def AddRestraint(self): item = self.InsertStringItem(sys.maxunicode, "---") for i in range(self.n_columns - 1): self.SetStringItem(item, i+1, "---") new_params = self._index.get_template_copy(self.GetPhilPath()).extract() self._params.append(new_params) self.Select(item) def DeleteRestraint(self): item = self.GetFirstSelected() if (item >= 0): assert (item < len(self._params)) self.DeleteItem(item) del self._params[item] def CreateColumns(self): raise NotImplementedError() def SetPhilIndex(self, index): self._index = index def SetParams(self, params): self._params = params if (self.GetItemCount() > 0): self.DeleteAllItems() self.PopulateList() def UpdateSelections(self, selections): item = self.GetFirstSelected() if (item >= 0): for i in range(len(selections)): sel_attr = "atom_selection_%d" % (i+1) assert hasattr(self._params[item], sel_attr) setattr(self._params[item], sel_attr, selections[i]) def GetParams(self): return self._params def fv(fs, val): return str_utils.format_value(fs, val, replace_none_with="---") class BondRestraintsList(RestraintsListBase): restraint_name = "bond" def CreateColumns(self): self.InsertColumn(0, "Selections", width=400) self.InsertColumn(1, "Distance", width=100) self.InsertColumn(2, "Sigma", width=80) self.InsertColumn(3, "Slack", width=80) self.InsertColumn(4, "Sym. exp.", width=120) def PopulateList(self): for bond in self._params : selections = [bond.atom_selection_1, bond.atom_selection_2] sele_str = "; ".join([ fv("%s", s) for s in selections ]) item = self.InsertStringItem(sys.maxunicode, sele_str) self.SetStringItem(item, 1, fv("%g", bond.distance_ideal)) self.SetStringItem(item, 2, fv("%g", bond.sigma)) self.SetStringItem(item, 3, fv("%g", bond.slack)) self.SetStringItem(item, 4, fv("%s", bond.symmetry_operation)) def GetSelections(self): item = self.GetFirstSelected() if (item >= 0): bond = self._params[item] return [bond.atom_selection_1, bond.atom_selection_2] return [""] * 2 def SetSelections(self, selections): assert (len(selections) == 2) item = self.GetFirstSelected() if (item >= 0): bond = self._params[item] bond.atom_selection_1 = selections[0] bond.atom_selection_2 = selections[1] sele_text = "; ".join([ str(s) for s in selections ]) self.SetStringItem(item, 0, sele_text) def OnSetDistance(self, event): item = self.GetFirstSelected() if (item >= 0): dlg = simple_dialogs.FloatDialog( parent=self, title="Ideal distance", label="Bond length", value=self._params[item].distance_ideal, caption="Please enter an ideal distance (in Angstroms) for the "+ "selected bond; it will usually be a decimal number between 1 "+ "and 4.") dlg.SetMin(0.1) dlg.SetOptional(False) if (dlg.ShowModal() == wx.ID_OK): distance_ideal = dlg.GetPhilValue() self._params[item].distance_ideal = distance_ideal self.SetStringItem(item, 1, "%g" % distance_ideal) dlg.Destroy() def OnSetSigma(self, event): item = self.GetFirstSelected() if (item >= 0): dlg = simple_dialogs.FloatDialog( parent=self, title="Restraint sigma", label="Bond sigma", value=self._params[item].sigma, caption="Please enter a sigma value (in Angstroms) for the selected "+ "bond; it should be a decimal number between 0.01 and 1.") dlg.SetMin(0.001) dlg.SetOptional(False) if (dlg.ShowModal() == wx.ID_OK): sigma = dlg.GetPhilValue() self._params[item].sigma = sigma self.SetStringItem(item, 2, fv("%g", sigma)) dlg.Destroy() def OnSetSlack(self, event): item = self.GetFirstSelected() if (item >= 0): dlg = simple_dialogs.FloatDialog( parent=self, title="Restraint slack", label="Bond slack", value=self._params[item].sigma, caption="Please enter a slack value (in Angstroms) for the selected "+ "bond; this is the distance the bond is allowed to deviate from "+ "ideal before the restraint will take effect. By default this is "+ "undefined (or zero).") dlg.SetMin(0) dlg.SetOptional(True) if (dlg.ShowModal() == wx.ID_OK): slack = dlg.GetPhilValue() self._params[item].slack = slack self.SetStringItem(item, 3, fv("%g", slack)) dlg.Destroy() def OnSetSymop(self, event): item = self.GetFirstSelected() if (item >= 0): dlg = simple_dialogs.SymopDialog( parent=self, title="Symmetry operator", label="Symmetry operator", value=self._params[item].symmetry_operation, caption="You may specify a bond across symmetry mates; in this case "+ "the symmetry operation will be applied to the coordinates of the "+ "second atom when calculating the distance. The operation should "+ "be in a format like 'x,y,-z'.") if (dlg.ShowModal() == wx.ID_OK): symop = dlg.GetPhilValue() self._params[item].symmetry_operation = symop self.SetStringItem(item, 4, fv("%s", symop)) class AngleRestraintsList(RestraintsListBase): restraint_name = "angle" def CreateColumns(self): self.InsertColumn(0, "Selections", width=600) self.InsertColumn(1, "Angle", width=100) self.InsertColumn(2, "Sigma", width=80) def PopulateList(self): for angle in self._params : selections = [angle.atom_selection_1, angle.atom_selection_2, angle.atom_selection_3] if (selections == [None, None]): sele_str = "---" else : sele_str = "; ".join([ str(s) for s in selections ]) item = self.InsertStringItem(sys.maxunicode, sele_str) self.SetStringItem(item, 1, fv("%g", angle.angle_ideal)) self.SetStringItem(item, 2, fv("%g", angle.sigma)) def GetSelections(self): item = self.GetFirstSelected() if (item >= 0): angle = self._params[item] return [angle.atom_selection_1, angle.atom_selection_2, angle.atom_selection_3] return [""] * 3 def SetSelections(self, selections): assert (len(selections) == 3) item = self.GetFirstSelected() if (item >= 0): angle = self._params[item] angle.atom_selection_1 = selections[0] angle.atom_selection_2 = selections[1] angle.atom_selection_3 = selections[2] sele_text = "; ".join([ str(s) for s in selections ]) self.SetStringItem(item, 0, sele_text) def OnSetAngle(self, event): item = self.GetFirstSelected() if (item >= 0): dlg = simple_dialogs.FloatDialog( parent=self, title="Ideal angle", label="Bond angle", value=self._params[item].sigma, caption="Please enter an angle value (in degrees) for the selected "+ "angle; it usually be a decimal number between 1 and 180.") dlg.SetMin(1) dlg.SetMax(180) dlg.SetOptional(False) if (dlg.ShowModal() == wx.ID_OK): angle = dlg.GetPhilValue() self._params[item].angle_ideal = angle self.SetStringItem(item, 1, "%g" % angle) dlg.Destroy() def OnSetSigma(self, event): item = self.GetFirstSelected() if (item >= 0): dlg = simple_dialogs.FloatDialog( parent=self, title="Restraint sigma", label="Bond sigma", value=self._params[item].sigma, caption="Please enter a sigma value (in degrees) for the selected "+ "angle; it should usually be a decimal number between 1 and 5.") dlg.SetMin(0.1) dlg.SetOptional(False) if (dlg.ShowModal() == wx.ID_OK): sigma = dlg.GetPhilValue() self._params[item].sigma = sigma self.SetStringItem(item, 2, "%g" % sigma) dlg.Destroy() class PlanarityRestraintsList(RestraintsListBase): restraint_name = "planarity" def CreateColumns(self): self.InsertColumn(0, "Atom selection", width=680) self.InsertColumn(1, "Sigma", width=100) def PopulateList(self): for plane in self._params : item = self.InsertStringItem(sys.maxunicode, fv("%s", plane.atom_selection)) self.SetStringItem(item, 1, fv("%g", plane.sigma)) def GetSelections(self): item = self.GetFirstSelected() if (item >= 0): plane = self._params[item] if (len(plane.atom_selection) == 0): return [ None ] return plane.atom_selection return [""] def SetSelections(self, selections): assert (len(selections) == 1) item = self.GetFirstSelected() if (item >= 0): plane = self._params[item] plane.atom_selection = selections self.SetStringItem(item, 0, fv("%s", plane.atom_selection[0])) def OnSetSigma(self, event): item = self.GetFirstSelected() if (item >= 0): dlg = simple_dialogs.FloatDialog( parent=self, title="Restraint sigma", label="Plane sigma", value=self._params[item].sigma, caption="Please enter a sigma value for the selected planarity "+ "restraint; the sigma for all planes defined by the CCP4 monomer "+ "library is 0.02.") dlg.SetMin(0.01) dlg.SetOptional(False) if (dlg.ShowModal() == wx.ID_OK): sigma = dlg.GetPhilValue() self._params[item].sigma = sigma self.SetStringItem(item, 1, "%g" % sigma) dlg.Destroy() #----------------------------------------------------------------------- # Frame class # XXX fix for true division bug flatnotebook.PageContainer.OnMouseWheel = lambda win, evt: False class RestraintsFrame(wx.Frame): def __init__(self, *args, **kwds): kwds['style'] = wx.DEFAULT_FRAME_STYLE wx.Frame.__init__(self, *args, **kwds) self.sizer = wx.BoxSizer(wx.HORIZONTAL) self.SetSizer(self.sizer) tb = wx.ToolBar(self, style=wx.TB_TEXT) tb.SetToolBitmapSize((32,32)) self.SetToolBar(tb) btn1 = tb.AddLabelTool(-1, label="Update and exit", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "button_ok"), kind=wx.ITEM_NORMAL) btn2 = tb.AddLabelTool(-1, label="Update settings", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "redo"), kind=wx.ITEM_NORMAL) btn3 = tb.AddLabelTool(-1, label="Cancel", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "cancel"), kind=wx.ITEM_NORMAL) btn4 = tb.AddLabelTool(-1, label="Delete all", bitmap=wxtbx.bitmaps.fetch_icon_bitmap("actions", "editdelete"), kind=wx.ITEM_NORMAL) self.Bind(wx.EVT_MENU, self.OnExit, btn1) self.Bind(wx.EVT_MENU, self.OnUpdate, btn2) self.Bind(wx.EVT_MENU, self.OnCancel, btn3) self.Bind(wx.EVT_MENU, self.OnClearAll, btn4) tb.Realize() self.statusbar = self.CreateStatusBar() self.statusbar.SetStatusText("No restraints loaded.") self.nb = flatnotebook.FlatNotebook( parent=self, agwStyle=flatnotebook.FNB_TABS_BORDER_SIMPLE|flatnotebook.FNB_NODRAG| flatnotebook.FNB_NO_X_BUTTON|flatnotebook.FNB_NO_NAV_BUTTONS) self.bonds_panel = CustomBondPanel(self.nb, style=ATOM_SELECTION_BUTTONS) self.angles_panel = CustomAnglePanel(self.nb, style=ATOM_SELECTION_BUTTONS) self.planes_panel = CustomPlanarityPanel(self.nb, style=ATOM_SELECTION_BUTTONS) self.nb.AddPage(self.bonds_panel, "Bonds") self.nb.AddPage(self.angles_panel, "Angles") self.nb.AddPage(self.planes_panel, "Planes") self.sizer.Add(self.nb, 1, wx.EXPAND|wx.ALL) self.sizer.Fit(self.nb) self.Fit() self.Bind(wx.EVT_CLOSE, lambda evt: self.Destroy(), self) self.Bind(wx.EVT_WINDOW_DESTROY, self.OnDestroy, self) self._index = self._params = self._prefix = None def SetPhilIndex(self, index): self._index = index self.bonds_panel.SetPhilIndex(index) self.angles_panel.SetPhilIndex(index) self.planes_panel.SetPhilIndex(index) def SetParams(self, params, prefix=None): self._params = params self._prefix = prefix self.bonds_panel.SetPhilPrefix(prefix) self.angles_panel.SetPhilPrefix(prefix) self.planes_panel.SetPhilPrefix(prefix) self.SetPanelParams() geo_params = self.GetGeoParams() self.statusbar.SetStatusText( "%d custom bond, %d custom angle, and %d custom plane restraints loaded." % (len(geo_params.bond),len(geo_params.angle),len(geo_params.planarity))) def SetPanelParams(self): geo_params = self.GetGeoParams() self.bonds_panel.SetParams(geo_params.bond) self.angles_panel.SetParams(geo_params.angle) self.planes_panel.SetParams(geo_params.planarity) def GetGeoParams(self): geo_params_parent = self._params if (self._prefix is not None): geo_params_parent = getattr(geo_params_parent, self._prefix) return geo_params_parent.geometry_restraints.edits def GetPhilObject(self): geo_params = self.GetGeoParams() geo_params.bond = self.bonds_panel.GetParams() geo_params.angle = self.angles_panel.GetParams() geo_params.planarity = self.planes_panel.GetParams() self.Validate() new_phil = self._index.master_phil.format(python_object=self._params) return new_phil def Validate(self): from mmtbx.monomer_library import pdb_interpretation pdb_interpretation.validate_geometry_edits_params(self.GetGeoParams()) def OnCancel(self, event): self.Close() def OnUpdate(self, event): self.GetPhilObject() def OnExit(self, event): self.OnUpdate(event) self.Close() def OnClearAll(self, event): confirm = wx.MessageBox("Are you sure you want to delete all custom "+ "restraints? This action cannot be undone from the restraints editor, "+ " but clicking the Cancel "+ "button on the toolbar will revert to the original parameters.") if (confirm == wx.YES): geo_params = self.GetGeoParams() geo_params.bond = [] geo_params.angle = [] geo_params.planarity = [] self.SetPanelParams() def OnDestroy(self, event): pass def OnView(self, event): pass #----------------------------------------------------------------------- # REGRESSION TESTING if (__name__ == "__main__"): from mmtbx.monomer_library import pdb_interpretation import iotbx.phil import libtbx.phil.interface app = wx.App(0) master_phil = iotbx.phil.parse(pdb_interpretation.grand_master_phil_str, process_includes=True) index = libtbx.phil.interface.index(master_phil) frame = RestraintsFrame(None, -1, "Custom restraints editor") frame.SetPhilIndex(index) params = index.get_python_object() frame.SetParams(index.get_python_object()) frame.Show() app.MainLoop()