from __future__ import absolute_import, division, print_function import wxtbx.app from libtbx.utils import Sorry import wx import sys columns = [ "Order", "Label", "#valid", "%valid", "min", "max", "type", ] column_widths = [ 60, 100, 80, 80, 100, 100, 100 ] aln_flags = wx.ALL|wx.ALIGN_CENTER_VERTICAL class MtzInspectionFrame(wx.Frame): def __init__(self, *args, **kwds): wx.Frame.__init__(self, *args, **kwds) self.sizer = wx.BoxSizer(wx.VERTICAL) self.SetSizer(self.sizer) self.panel = MtzContentsPanel(self) self.sizer.Add(self.panel, 1, wx.ALL|wx.EXPAND, 0) self.sizer.Fit(self.panel) self.Fit() def SetMtzFile(self, *args, **kwds): self.panel.SetMtzFile(*args, **kwds) self.sizer.Fit(self.panel) self.Fit() def OnOpen(self, event): from wxtbx import path_dialogs file_name = path_dialogs.manager().select_file( parent=self, message="Choose an MTZ file to view", wildcard="MTZ files (*.mtz)|*.mtz") if (file_name is not None): self.SetMtzFile(file_name) class MtzContentsPanel(wx.Panel): def __init__(self, *args, **kwds): wx.Panel.__init__(self, *args, **kwds) self.sizer = wx.BoxSizer(wx.VERTICAL) self.SetSizer(self.sizer) grid1 = wx.FlexGridSizer(cols=2) lbl1 = wx.StaticText(self, label="Title:") self.title_txt = wx.StaticText(self, label="", size=(300,-1)) lbl2 = wx.StaticText(self, label="Space group:") self.sg_txt = wx.StaticText(self, label="", size=(300,-1)) lbl3 = wx.StaticText(self, label="Resolution:") self.d_max_min_txt = wx.StaticText(self, label="", size=(300,-1)) lbl4 = wx.StaticText(self, label="Select dataset:") self.dataset_chooser = wx.Choice(self, size=(400,-1)) self.Bind(wx.EVT_CHOICE, self.OnChooseDataset, self.dataset_chooser) grid1.Add(lbl1, 0, aln_flags, 5) grid1.Add(self.title_txt, 0, aln_flags, 5) grid1.Add(lbl2, 0, aln_flags, 5) grid1.Add(self.sg_txt, 0, aln_flags, 5) grid1.Add(lbl3, 0, aln_flags, 5) grid1.Add(self.d_max_min_txt, 0, aln_flags, 5) grid1.Add(lbl4, 0, aln_flags, 5) grid1.Add(self.dataset_chooser, 0, aln_flags, 5) self.sizer.Add(grid1, 0, wx.ALL|wx.EXPAND) self._dataset_panels = [] self._crystals_and_datasets = [] self._dataset_labels = [] self._mtz_obj = None def SetMtzFile(self, file_name): from iotbx import mtz try : self._mtz_obj = mtz.object(file_name=file_name) except RuntimeError as e : raise Sorry(("The file '%s' could not be read as an MTZ file "+ "(original error: %s)") % (file_name, str(e))) self.title_txt.SetLabel(self._mtz_obj.title()) self.sg_txt.SetLabel(str(self._mtz_obj.space_group_name())) self.d_max_min_txt.SetLabel("%g - %g Angstrom" % self._mtz_obj.max_min_resolution()) self._dataset_labels = [] self._crystals_and_datasets = [] for i_crystal, crystal in enumerate(self._mtz_obj.crystals()): if (crystal.name() == "HKL_base"): continue for i_dataset, dataset in enumerate(crystal.datasets()): label = "/%s/%s" % (crystal.name(), dataset.name()) self._crystals_and_datasets.append((crystal, dataset)) self._dataset_labels.append(label) self.dataset_chooser.SetItems(self._dataset_labels) p = MtzDatasetPanel(self, style=wx.RAISED_BORDER) self._dataset_panels.append(p) self.sizer.Add(p, 1, wx.ALL|wx.EXPAND, 0) if (len(self._dataset_labels) > 0): self.dataset_chooser.SetSelection(0) self.OnChooseDataset(None) def OnChooseDataset(self, event): if (len(self._dataset_panels) == 0) : return sel = self.dataset_chooser.GetSelection() crystal, dataset = self._crystals_and_datasets[sel] p = self._dataset_panels[0] p.SetMtzDataset( crystal=crystal, dataset=dataset, n_refl=self._mtz_obj.n_reflections()) self.Layout() self.sizer.Fit(self) self.Fit() class MtzDatasetPanel(wx.Panel): def __init__(self, *args, **kwds): wx.Panel.__init__(self, *args, **kwds) self.sizer = wx.BoxSizer(wx.VERTICAL) self.SetSizer(self.sizer) grid = wx.FlexGridSizer(cols=2) lbl1 = wx.StaticText(self, label="Unit cell:") self.uc_txt = wx.StaticText(self, label="", size=(300,-1)) lbl2 = wx.StaticText(self, label="Wavelength:") self.wl_txt = wx.StaticText(self, label="", size=(300,-1)) grid.Add(lbl1, 0, aln_flags, 5) grid.Add(self.uc_txt, 0, aln_flags, 5) grid.Add(lbl2, 0, aln_flags, 5) grid.Add(self.wl_txt, 0, aln_flags, 5) self.sizer.Add(grid, 0, wx.ALL|wx.EXPAND) self.lc = MtzColumnList(self, -1, size=(720,240), style=wx.LC_REPORT) self.sizer.Add(self.lc, 1, wx.ALL|wx.EXPAND, 5) #self.sizer.Fit(self) self.Fit() def SetMtzDataset(self, crystal, dataset, n_refl): self.lc.DeleteAllItems() self.lc.SetNReflections(n_refl) self.uc_txt.SetLabel("%g %g %g %g %g %g" % crystal.unit_cell().parameters()) self.wl_txt.SetLabel("%g" % dataset.wavelength()) self.lc.AddMtzDataset(dataset) self.Layout() self.Refresh() class MtzColumnList(wx.ListCtrl): def __init__(self, *args, **kwds): style = kwds.get('style', 0) if (not style & wx.LC_REPORT): style &= wx.LC_REPORT kwds['style'] = style wx.ListCtrl.__init__(self, *args, **kwds) self.n_refl = None for i, label in enumerate(columns): self.InsertColumn(i, label) self.SetColumnWidth(i, column_widths[i]) def SetNReflections(self, n_refl): self.n_refl = n_refl def AddMtzColumn(self, fields): assert (len(fields) == len(columns)) n = self.GetItemCount() + 1 item = self.InsertStringItem(sys.maxunicode, str(n)) for i, field in enumerate(fields[:-2]): self.SetStringItem(item, i+1, field) self.SetStringItem(item, len(fields)-1, "%s %s" % (fields[-2], fields[-1])) def AddMtzDataset(self, dataset): assert (self.n_refl is not None) for i_col, column in enumerate(dataset.columns()): fields = column.format_fields_for_mtz_dump(self.n_refl) self.AddMtzColumn(fields) if (__name__ == "__main__"): app = wxtbx.app.CCTBXApp(0) frame = MtzInspectionFrame(None, title="Inspect MTZ file contents") if (len(sys.argv) == 0): frame.OnOpen(None) else : frame.SetMtzFile(sys.argv[1]) frame.Show() app.MainLoop()