diff --git a/larch/wxlib/cif_browser.py b/larch/wxlib/cif_browser.py index 69a3f5231..a8a9c2eb7 100644 --- a/larch/wxlib/cif_browser.py +++ b/larch/wxlib/cif_browser.py @@ -293,16 +293,17 @@ def _swallow_plot_messages(s, panel=0): self.plotpanel.SetMaxSize((675, 400)) self.plotpanel.onPanelExposed = self.showXRD1D + fw_font = wx.Font(FONTSIZE, wx.MODERN, wx.NORMAL, wx.BOLD) + cif_panel = wx.Panel(rightpanel) wids['cif_text'] = wx.TextCtrl(cif_panel, value='', style=wx.TE_MULTILINE|wx.TE_READONLY, - size=(700, 450)) - wids['cif_text'].SetFont(Font(FONTSIZE+1)) + size=(725, 450)) + wids['cif_text'].SetFont(fw_font) cif_sizer = wx.BoxSizer(wx.VERTICAL) cif_sizer.Add(wids['cif_text'], 0, LEFT, 1) pack(cif_panel, cif_sizer) - self.nbpages = [] for label, page in (('CIF Text', cif_panel), ('1-D XRD Pattern', self.plotpanel), @@ -319,11 +320,12 @@ def _swallow_plot_messages(s, panel=0): wids['feff_text'] = wx.TextCtrl(feffinp_panel, value='', style=wx.TE_MULTILINE, - size=(700, 450)) + size=(725, 450)) + wids['feff_text'].SetFont(fw_font) wids['feff_text'].CanCopy() feffinp_panel.onPanelExposed = self.onGetFeff - wids['feff_text'].SetFont(Font(FONTSIZE+1)) + # wids['feff_text'].SetFont(Font(FONTSIZE+1)) feff_sizer = wx.BoxSizer(wx.VERTICAL) feff_sizer.Add(wids['feff_text'], 0, LEFT, 1) pack(feffinp_panel, feff_sizer) @@ -332,9 +334,10 @@ def _swallow_plot_messages(s, panel=0): wids['feffout_text'] = wx.TextCtrl(feffout_panel, value='', style=wx.TE_MULTILINE, - size=(700, 450)) + size=(725, 450)) wids['feffout_text'].CanCopy() - wids['feffout_text'].SetFont(Font(FONTSIZE+1)) + wids['feffout_text'].SetFont(fw_font) + # wids['feffout_text'].SetFont(Font(FONTSIZE+1)) feffout_sizer = wx.BoxSizer(wx.VERTICAL) feffout_sizer.Add(wids['feffout_text'], 0, LEFT, 1) pack(feffout_panel, feffout_sizer) @@ -449,15 +452,12 @@ def onShowCIF(self, event=None, cif_id=None): self.wids['feff_central_atom'].AppendItems(list(elems.keys())) self.wids['feff_central_atom'].Select(0) - el0 = list(elems.keys())[0] - edge_val = 'K' if atomic_number(el0) < 60 else 'L3' + catom = list(elems.keys())[0] + edge_val = 'K' if atomic_number(catom) < 60 else 'L3' self.wids['feff_edge'].SetStringSelection(edge_val) - cluster = cif_cluster(ciftext=cif.ciftext, absorber=el0) - self.absorber_sites = {} - for i_site in cluster.absorber_sites: - label = site_label(cluster.unique_sites[i_site][0]) - self.absorber_sites[label] = i_site + cluster = cif_cluster(ciftext=cif.ciftext, absorber=catom) + self.absorber_sites = cluster.all_sites[catom] try: sites = list(self.absorber_sites.keys()) except: @@ -488,10 +488,7 @@ def onFeffCentralAtom(self, event=None): catom = event.GetString() try: cluster = cif_cluster(ciftext=cif.ciftext, absorber=catom) - self.absorber_sites = {} - for i_site in cluster.absorber_sites: - label = site_label(cluster.unique_sites[i_site][0]) - self.absorber_sites[label] = (1+i_site) + self.absorber_sites = cluster.all_sites[catom] sites = list(self.absorber_sites.keys()) self.wids['feff_site'].Clear() @@ -545,7 +542,7 @@ def onGetFeff(self, event=None): etitles.append(f'Compound: {cif.compound}') fefftext = cif2feffinp(cif.ciftext, catom, edge=edge, cluster_size=csize, - absorber_site=(1+site_index), version8=version8, + absorber_site=site_index, version8=version8, with_h=with_h, extra_titles=etitles) self.wids['feff_runfolder'].SetValue(folder)