Changeset 492

Timestamp:

Feb 23, 2012 11:48:19 AM (12 years ago)

Author:

vondreele

Message:

delete obsolete/commented out code from import phase

File:

• trunk/GSASII.py (modified) (1 diff)

trunk/GSASII.py

@@ -1342 +1342 @@
             dlg.Destroy()
         
-    ''' replaced -- delete soon
-    def OnImportPhase(self,event):
-        dlg = wx.FileDialog(self, 'Choose GSAS EXP file', '.', '', 
-            'EXP file (*.EXP)|*.EXP',wx.OPEN|wx.CHANGE_DIR)
-        try:
-            Phase = {}
-            if dlg.ShowModal() == wx.ID_OK:
-                EXPfile = dlg.GetPath()
-                Phase = G2IO.ReadEXPPhase(self,EXPfile)
-        finally:
-            dlg.Destroy()
-        if Phase:
-            PhaseName = Phase['General']['Name']
-            if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
-                sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
-            else:
-                sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
-            sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
-            self.PatternTree.SetItemPyData(sub,Phase)
-            
-    def OnImportPDB(self,event):
-        dlg = wx.FileDialog(self, 'Choose PDB file', '.', '', 
-            'PDB file (*.pdb,*.ent)|*.pdb;*.ent|All files (*.*)|*.*',wx.OPEN|wx.CHANGE_DIR)
-        try:
-            if dlg.ShowModal() == wx.ID_OK:
-                PDBfile = dlg.GetPath()
-                Phase = G2IO.ReadPDBPhase(PDBfile)
-        finally:
-            dlg.Destroy()
-        if Phase:
-            PhaseName = Phase['General']['Name']
-            if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
-                sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
-            else:
-                sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
-            sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
-            self.PatternTree.SetItemPyData(sub,Phase)        
-        
-    def OnImportCIF(self,event):
-        def ReadCIFPhase(filename):
-            import random as ran
-            import GSASIIlattice as G2lat
-            anisoNames = ['aniso_u_11','aniso_u_22','aniso_u_33','aniso_u_12','aniso_u_13','aniso_u_23']
-            file = open(filename, 'Ur')
-            Phase = {}
-            Title = ospath.split(filename)[-1]
-            print '\n Reading cif file: ',Title
-            Compnd = ''
-            Atoms = []
-            A = np.zeros(shape=(3,3))
-            S = file.readline()
-            while S:
-                if '_symmetry_space_group_name_H-M' in S:
-                    SpGrp = S.split("_symmetry_space_group_name_H-M")[1].strip().strip('"').strip("'")
-                    E,SGData = G2spc.SpcGroup(SpGrp)
-                    if E:
-                        print ' ERROR in space group symbol ',SpGrp,' in file ',filename
-                        print ' N.B.: make sure spaces separate axial fields in symbol' 
-                        print G2spc.SGErrors(E)
-                        return None
-                    S = file.readline()
-                elif '_cell' in S:
-                    if '_cell_length_a' in S:
-                        a = S.split('_cell_length_a')[1].strip().strip('"').strip("'").split('(')[0]
-                    elif '_cell_length_b' in S:
-                        b = S.split('_cell_length_b')[1].strip().strip('"').strip("'").split('(')[0]
-                    elif '_cell_length_c' in S:
-                        c = S.split('_cell_length_c')[1].strip().strip('"').strip("'").split('(')[0]
-                    elif '_cell_angle_alpha' in S:
-                        alp = S.split('_cell_angle_alpha')[1].strip().strip('"').strip("'").split('(')[0]
-                    elif '_cell_angle_beta' in S:
-                        bet = S.split('_cell_angle_beta')[1].strip().strip('"').strip("'").split('(')[0]
-                    elif '_cell_angle_gamma' in S:
-                        gam = S.split('_cell_angle_gamma')[1].strip().strip('"').strip("'").split('(')[0]
-                    S = file.readline()
-                elif 'loop_' in S:
-                    labels = {}
-                    i = 0
-                    while S:
-                        S = file.readline()
-                        if '_atom_site' in S.strip()[:10]:
-                            labels[S.strip().split('_atom_site_')[1].lower()] = i
-                            i += 1
-                        else:
-                            break
-                    if labels:
-                        if 'aniso_label' not in labels:
-                            while S:
-                                atom = ['','','',0,0,0,1.0,'','','I',0.01,0,0,0,0,0,0]
-                                S.strip()
-                                if len(S.split()) != len(labels):
-                                    if 'loop_' in S:
-                                        break
-                                    S += file.readline().strip()
-                                data = S.split()
-                                if len(data) != len(labels):
-                                    break
-                                for key in labels:
-                                    if key == 'type_symbol':
-                                        atom[1] = data[labels[key]]
-                                    elif key == 'label':
-                                        atom[0] = data[labels[key]]
-                                    elif key == 'fract_x':
-                                        atom[3] = float(data[labels[key]].split('(')[0])
-                                    elif key == 'fract_y':
-                                        atom[4] = float(data[labels[key]].split('(')[0])
-                                    elif key == 'fract_z':
-                                        atom[5] = float(data[labels[key]].split('(')[0])
-                                    elif key == 'occupancy':
-                                        atom[6] = float(data[labels[key]].split('(')[0])
-                                    elif key == 'thermal_displace_type':
-                                        if data[labels[key]].lower() == 'uiso':
-                                            atom[9] = 'I'
-                                            atom[10] = float(data[labels['u_iso_or_equiv']].split('(')[0])
-                                        else:
-                                            atom[9] = 'A'
-                                            atom[10] = 0.0
-
-                                atom[7],atom[8] = G2spc.SytSym(atom[3:6],SGData)
-                                atom.append(ran.randint(0,sys.maxint))
-                                Atoms.append(atom)
-                                S = file.readline()
-                        else:
-                            while S:
-                                S.strip()
-                                data = S.split()
-                                if len(data) != len(labels):
-                                    break
-                                name = data[labels['aniso_label']]
-                                for atom in Atoms:
-                                    if name == atom[0]:
-                                        for i,uname in enumerate(anisoNames):
-                                            atom[i+11] = float(data[labels[uname]].split('(')[0])
-                                S = file.readline()
-
-                else:           
-                    S = file.readline()
-            file.close()
-            if Title:
-                PhaseName = Title
-            else:
-                PhaseName = 'None'
-            SGlines = G2spc.SGPrint(SGData)
-            for line in SGlines: print line
-            cell = [float(a),float(b),float(c),float(alp),float(bet),float(gam)]
-            Volume = G2lat.calc_V(G2lat.cell2A(cell))
-            Phase['General'] = {'Name':PhaseName,'Type':'nuclear','SGData':SGData,
-                'Cell':[False,]+cell+[Volume,]}
-            Phase['Atoms'] = Atoms
-            Phase['Drawing'] = {}
-            Phase['Histograms'] = {}
-
-            return Phase
-
-        dlg = wx.FileDialog(self, 'Choose CIF file', '.', '', 
-            'CIF file (*.cif)|*.cif',wx.OPEN|wx.CHANGE_DIR)
-        try:
-            if dlg.ShowModal() == wx.ID_OK:
-                CIFfile = dlg.GetPath()
-                Phase = ReadCIFPhase(CIFfile)
-        finally:
-            dlg.Destroy()
-        if Phase:
-            PhaseName = Phase['General']['Name']
-            if not G2gd.GetPatternTreeItemId(self,self.root,'Phases'):
-                sub = self.PatternTree.AppendItem(parent=self.root,text='Phases')
-            else:
-                sub = G2gd.GetPatternTreeItemId(self,self.root,'Phases')
-            sub = self.PatternTree.AppendItem(parent=sub,text=PhaseName)
-            self.PatternTree.SetItemPyData(sub,Phase)
-            print Phase
-'''
-
     def OnExportPatterns(self,event):
         names = ['All']