from __future__ import absolute_import, division, print_function from crys3d.hklview.frames import * from crys3d.hklview import view_2d import wx import os class twin_settings_window (settings_window) : def add_value_widgets (self, sizer) : sizer.SetRows(4) sizer.Add(wx.StaticText(self.panel, -1, "Value 1:"), 0, wx.ALL|wx.ALIGN_CENTER_VERTICAL, 5) self.value_info_1 = wx.TextCtrl(self.panel, -1, size=(80,-1), style=wx.TE_READONLY) sizer.Add(self.value_info_1, 0, wx.ALL|wx.ALIGN_CENTER_VERTICAL, 5) sizer.Add(wx.StaticText(self.panel, -1, "Value 2:"), 0, wx.ALL|wx.ALIGN_CENTER_VERTICAL, 5) self.value_info_2 = wx.TextCtrl(self.panel, -1, size=(80,-1), style=wx.TE_READONLY) sizer.Add(self.value_info_2, 0, wx.ALL|wx.ALIGN_CENTER_VERTICAL, 5) def update_reflection_info (self, hkl, d_min, value_1, value_2) : print(hkl, value_1, value_2) if (hkl is None) : self.hkl_info.SetValue("") self.d_min_info.SetValue("") self.value_info.SetValue("") else : self.hkl_info.SetValue("%d, %d, %d" % hkl) d_min_str = format_value("%.3g", d_min) self.d_min_info.SetValue(d_min_str) value_str_1 = format_value("%.3g", value_1, replace_none_with="---") self.value_info_1.SetValue(value_str_1) value_str_2 = format_value("%.3g", value_2, replace_none_with="---") self.value_info_2.SetValue(value_str_2) class twin_viewer_panel (wx.Panel) : def __init__ (self, *args, **kwds) : wx.Panel.__init__(self, *args, **kwds) self.settings = self.GetParent().settings szr = wx.BoxSizer(wx.HORIZONTAL) self.SetSizer(szr) self.view_1 = view_2d.hklview_2d(self, -1, size=(480,480)) self.view_2 = view_2d.hklview_2d(self, -1, size=(480,480)) self.view_1.SetMinSize((480,480)) self.view_2.SetMinSize((480,480)) szr.Add(self.view_1, 1, wx.EXPAND) szr.Add(self.view_2, 1, wx.EXPAND) self.SetMinSize((960,480)) szr.Fit(self) def add_view_specific_functions (self) : pass def _propagate_action (self, name, *args, **kwds) : for viewer in [self.view_1, self.view_2] : getattr(viewer, name)(*args, **kwds) def clear_labels (self) : self._propagate_action("clear_labels") def set_miller_arrays (self, array1, array2) : self.view_1.set_miller_array(array1) self.view_2.set_miller_array(array2) self.Refresh() def update_settings (self, *args, **kwds) : self.view_1.update_settings(*args, **kwds) self.view_2.update_settings(*args, **kwds) self.Refresh() def update_clicked (self, index) : hkl_1, d_min_1, value_1 = self.view_1.scene.get_reflection_info(index) hkl_2, d_min_2, value_2 = self.view_2.scene.get_reflection_info(index) assert (hkl_1 == hkl_2) self.GetParent().update_reflection_info( hkl=hkl_1, d_min=d_min_1, value_1=value_1, value_2=value_2) def save_screen_shot (self, file_name, extensions=None) : base, ext = os.path.splitext(file_name) file_1 = base + "_1" + ext file_2 = base + "_2" + ext self.view_1.save_screen_shot(file_1) self.view_2.save_screen_shot(file_2) class ComparisonFrame (HKLViewFrame) : def __init__ (self, *args, **kwds) : HKLViewFrame.__init__(self, *args, **kwds) self._array1 = None self._array2 = None def create_viewer_panel (self) : self.viewer = twin_viewer_panel(self) self.viewer.SetMinSize((960, 480)) def update_reflection_info (self, *args, **kwds) : self.settings_panel.update_reflection_info(*args, **kwds) def create_settings_panel (self) : self.settings.expand_to_p1 = True self.settings.expand_anomalous = True self.settings.slice_mode = True #self.settings.black_background = False self.settings_panel = twin_settings_window(self, style=wx.RAISED_BORDER) def update_settings_for_merged (self) : self.settings.expand_to_p1 = True self.settings.expand_anomalous = True def update_settings (self, *args, **kwds) : if (None in [self._array1, self._array2]) : return False self.viewer.update_settings(*args, **kwds) def SetupMenus (self) : self.menubar = wx.MenuBar(-1) self.file_menu = wx.Menu() self.menubar.Append(self.file_menu, "File") item = wx.MenuItem(self.file_menu, -1, "Load data...\tCtrl-O") self.Bind(wx.EVT_MENU, self.OnLoadFile, item) self.file_menu.AppendItem(item) def OnLoadFile (self, evt) : file_name_1 = wx.FileSelector("Reflections file 1", wildcard="Reflection files (*.mtz, *.sca, *.hkl)|*.mtz;*.sca;*.hkl", default_path="", flags=wx.FD_OPEN) file_name_2 = wx.FileSelector("Reflections file 2", wildcard="Reflection files (*.mtz, *.sca, *.hkl)|*.mtz;*.sca;*.hkl", default_path="", flags=wx.FD_OPEN) self.load_files(file_name_1, file_name_2) def load_files (self, file_name_1, file_name_2) : array1 = self.load_reflections_file(file_name_1, set_array=False, data_only=True) array2 = self.load_reflections_file(file_name_2, set_array=False, data_only=True) symm1 = array1.crystal_symmetry() symm2 = array2.crystal_symmetry() if (symm1 is None) : raise Sorry(("No crystal symmetry found in %s! Please convert to a "+ "more appropriate format.") % file_name_1) if (symm2 is None) : raise Sorry(("No crystal symmetry found in %s! Please convert to a "+ "more appropriate format.") % file_name_2) if (symm1.unit_cell() is None) : symm1 = symm1.customized_copy(unit_cell=symm2.unit_cell()) array1 = array1.customized_copy(crystal_symmetry=symm1) if (symm2.unit_cell() is None) : symm2 = symm2.customized_copy(unit_cell=symm1.unit_cell()) array2 = array2.customized_copy(crystal_symmetry=symm2) if (not array1.is_similar_symmetry(array2)) : from cctbx import crystal space_group_1 = array1.space_group_info() space_group_2 = array2.space_group_info() if (str(space_group_1) != str(space_group_2)) : # TODO need to figure out if these are really incompatible! confirm = wx.MessageBox(("The space groups for the two datasets are "+ "different (%s versus %s). The space group from the first dataset "+ "will be used for both.") % (space_group_1, space_group_2), style=wx.OK) unit_cell_1 = array1.unit_cell() unit_cell_2 = array2.unit_cell() if (not unit_cell_1.is_similar_to(unit_cell_2)) : uc_str_1 = "%g %g %g %g %g %g" % unit_cell_1.parameters() uc_str_2 = "%g %g %g %g %g %g" % unit_cell_2.parameters() confirm = wx.MessageBox(("The unit cells for the two datasets are "+ "different (%s versus %s). The unit cell from the first dataset "+ "will be used to calculated the resolution of clicked reflections.")% (uc_str_1, uc_str_2), style=wx.OK) symm = crystal.symmetry( space_group_info=space_group_1, unit_cell=unit_cell_1) array2 = array2.customized_copy(crystal_symmetry=symm) if (array1.anomalous_flag() != array2.anomalous_flag()) : wx.MessageBox("Warning: only one array contains anomalous data; to "+ "allow comparison, Bijvoet mates will be generated for the "+ "non-anomalous array.") if (not array1.anomalous_flag()) : array1 = array1.generate_bijvoet_mates() else : array2 = array2.generate_bijvoet_mates() array1 = array1.common_set(other=array2) array2 = array2.common_set(other=array1) is_intensities = [ array1.is_xray_intensity_array(), array2.is_xray_intensity_array() ] if (len(set(is_intensities)) == 2) : convert = wx.MessageBox("You appear to be comparing intensities with "+ "another type of data. Do you want to convert the intensities to "+ "amplitudes? If you leave them as intensities the program will "+ "still run, but the scale of the data may be much different.", style=wx.YES_NO) if (convert == wx.YES) : if (array1.is_xray_intensity_array()) : array1 = array1.f_sq_as_f() else : array2 = array2.f_sq_as_f() self._array1 = array1 self._array2 = array2 self.settings_panel.d_min_ctrl.SetValue(array1.d_min()) self.settings_panel.d_min_ctrl.SetRange(array1.d_min(), 20.0) self.settings_panel.set_index_span(array1.index_span()) self.settings_panel.update_space_group_choices(array1) self.viewer.set_miller_arrays(array1, array2) def add_view_specific_functions (self) : pass def delete_miller_index (self, hkl) : self._array1 = self._array1.delete_index(hkl) self._array2 = self._array2.delete_index(hkl) self.viewer.set_miller_arrays(self._array1, self._array2)