Changeset 1006

Timestamp:

Jul 22, 2013 8:57:37 PM (9 years ago)

Author:

toby

Message:

fix Bob's bug when multiple HKL files are read; pickup shelx spacegroup in CIF; improve file read error messages

Location:

trunk

Files:

• GSASII.py (modified) (6 diffs)
• GSASIIIO.py (modified) (3 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• imports/G2phase_CIF.py (modified) (3 diffs)

trunk/GSASII.py

@@ -362 +362 @@
             primaryReaders = []
             secondaryReaders = []
-            for reader in readerlist:
-                flag = reader.ExtensionValidator(filename)
+            for r in readerlist:
+                flag = r.ExtensionValidator(filename)
                 if flag is None: 
-                    secondaryReaders.append(reader)
+                    secondaryReaders.append(r)
                 elif flag:
-                    primaryReaders.append(reader)
+                    primaryReaders.append(r)
             if len(secondaryReaders) + len(primaryReaders) == 0:
                 self.ErrorDialog('No Format','No matching format for file '+filename)
@@ -437 +437 @@
                         break # success reading
                 else:
-                    self.ErrorDialog('Read Error','No reader is able to read from file '+filename+msg)
+                    if reader:
+                        self.ErrorDialog('Read Error','The '+ rd.formatName+
+                                         ' reader was not able to read file '+filename+msg)
+                    else:
+                        self.ErrorDialog('Read Error','No reader is able to read file '+filename+msg)
             except:
                 import traceback
@@ -2247 +2251 @@
 
         :param str PWDRname: a powder histogram name as obtained from
-          :mod:`GSASIIstruct.GetHistogramNames`
+          :meth:`GSASIIstruct.GetHistogramNames`
 
         :returns: PWDRdata = powder data dictionary with
@@ -2274 +2278 @@
         :param str HKLFname: a single crystal histogram name as obtained
           from
-          :mod:`GSASIIstruct.GetHistogramNames`
+          :meth:`GSASIIstruct.GetHistogramNames`
 
         :returns: HKLFdata = single crystal data list of reflections
@@ -2290 +2294 @@
     def GetPhaseData(self):
         '''Returns a list of defined phases. Used only in GSASIIgrid
-        Note routine :mod:`GSASIIstruct.GetPhaseData` also exists.
+        Note routine :meth:`GSASIIstruct.GetPhaseData` also exists.
         '''
         phaseData = {}
@@ -2344 +2348 @@
     class ViewParmDialog(wx.Dialog):
         '''Window to show all parameters in the refinement.
-        Called from :mod:`OnViewLSParms`
+        Called from :meth:`OnViewLSParms`
         '''
         def __init__(self,parent,title,parmDict):

trunk/GSASIIIO.py

@@ -1682 +1682 @@
     '''Defines a base class for the reading of files with tables
     of structure factors
+
+    Note that the default controls are stored in self.Controls and the
+    default instrument parameters are stored in self.Parameters.
+    These can be changed, but any changes will be the defaults for all
+    subsequent uses of the :class:`ImportStructFactor` derived classes
+    until :meth:`InitControls` and :meth:`InitParameters` are
+    called. Probably better to use :meth:`UpdateControls` and
+    :meth:`UpdateControls` (adding new args if needed) to change
+    values.
     '''
     def __init__(self,formatName,longFormatName=None,extensionlist=[],
@@ -1689 +1698 @@
 
         # define contents of Structure Factor entry
+        self.InitParameters()
+        self.InitControls()
+        self.RefList = []
+        
+    def InitControls(self):
+        'initialize the controls structure'
         self.Controls = { # dictionary with plotting controls
             'Type' : 'Fosq',
@@ -1700 +1715 @@
             'log-lin' : 'lin',
             }
-        self.Parameters = [ # list with data collection parameters
-            ('SXC',0.70926),
-            ['SXC',0.70926],
-            ['Type','Lam']
-            ]
-        self.RefList = []
+
+    def InitParameters(self):
+        'initialize the instrument parameters structure'
+        Lambda = 0.70926
+        HistType = 'SXC'
+        self.Parameters = [{'Type':[HistType,HistType], # create the structure
+                            'Lam':[Lambda,Lambda]
+                            }, {}]
 
     def UpdateParameters(self,Type=None,Wave=None):
-        HistType = self.Parameters[0][0]
-        HistWave = self.Parameters[0][1]
+        'Revise the '
         if Type is not None:
-            HistType = Type
+            self.Parameters[0]['Type'] = [Type,Type]
         if Wave is not None:
-            HistWave = Wave
-        self.Parameters = [{'Type':[HistType,HistType],'Lam':[HistWave,HistWave]},{}]  # overwrite entire list 
+            self.Parameters[0]['Lam'] = [HistWave,HistWave]
             
     def UpdateControls(self,Type='Fosq',FcalcPresent=False):

trunk/GSASIIphsGUI.py

@@ -73 +73 @@
     '''Create the data display window contents when a phase is clicked on
     in the man (data tree) window.
-    Called only from :mod:`GSASIIgrid.MovePatternTreeToGrid`,
-    which in turn is called from :mod:`GSASII.GSASII.OnPatternTreeSelChanged`
+    Called only from :meth:`GSASIIgrid.MovePatternTreeToGrid`,
+    which in turn is called from :meth:`GSASII.GSASII.OnPatternTreeSelChanged`
     when a tree item is selected.
 

trunk/imports/G2phase_CIF.py

@@ -113 +113 @@
                         choice[-1] += fmt % cif.get_number_with_esd(
                             cf[blknm].get(key))[0]
-                    sg = cf[blknm].get("_symmetry_space_group_name_H-M")
+                    sg = cf[blknm].get("_symmetry_space_group_name_H-M",'')
+                    if not sg: sg = cf[blknm].get("_space_group_name_H-M_alt",'')
                     if sg: choice[-1] += ', (' + sg.strip() + ')'
                 selblk = self.PhaseSelector(
@@ -127 +128 @@
                 blk = cf[str_blklist[selblk]]
                 E = True
-                SpGrp = blk.get("_symmetry_space_group_name_H-M")
-                # try normalizing the space group, see if we can pick the space group out of a table
+                SpGrp = blk.get("_symmetry_space_group_name_H-M",'')
+                if not SpGrp:
+                    SpGrp = blk.get("_space_group_name_H-M_alt",'')
+                # try normalizing the space group, to see if we can pick the space group out of a table
                 SpGrpNorm = G2spc.StandardizeSpcName(SpGrp)
                 if SpGrpNorm:
@@ -136 +139 @@
                     E,SGData = G2spc.SpcGroup(SpGrp)
                 if E:
-                    self.warnings += 'ERROR in space group symbol '+SpGrp
-                    self.warnings += '\nAre there spaces separating axial fields?\n\nError msg: '
-                    self.warnings += G2spc.SGErrors(E)
+                    if not SpGrp:
+                        self.warnings += 'No space group name was found in the CIF.'
+                        self.warnings += '\nThe space group has been set to "P 1". '
+                        self.warnings += "Change this in phase's General tab."
+                    else:
+                        self.warnings += 'ERROR in space group symbol '+SpGrp
+                        self.warnings += '\nThe space group has been set to "P 1". '
+                        self.warnings += "Change this in phase's General tab."
+                        self.warnings += '\nAre there spaces separating axial fields?\n\nError msg: '
+                        self.warnings += G2spc.SGErrors(E)
                     SGData = G2IO.SGData # P 1
                 self.Phase['General']['SGData'] = SGData