new importer for extended microED data & modify reflection display to show it

Author: vondreele

GSASII/GSASIIplot.py

@@ -5,7 +5,6 @@
 # Note that documentation for GSASIIplot.py has been moved
 # to file docs/source/GSASIIplot.rst
 
-from __future__ import division, print_function
 import copy
 import math
 import sys

GSASII/GSASIIpwdGUI.py

@@ -7431,6 +7431,9 @@ def MakeReflectionTable(phaseName):
             if 'T' in Inst['Type'][0]:
                 colLabels = ['H','K','L','flag','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC','wave','tbar']
                 Types += 2*[wg.GRID_VALUE_FLOAT+':10,3',]
+            elif 'E' in Inst['Type'][0]:                
+                colLabels = ['H','K','L','flag','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC','Nexp','Zpos']
+                Types += [wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,3',]
             if Super:
                 colLabels.insert(3,'M')
         else:

GSASII/imports/G2sfact.py

@@ -361,6 +361,66 @@ def Reader(self,filename, ParentFrame=None, **unused):
         except:
             return False
 
+class SHELX4ED_ReaderClass(G2obj.ImportStructFactor):
+    'Routines to import F**2, sig(F**2), exp# & Z-pos reflections from a Shelx HKLF 4 microED file'
+    def __init__(self):
+        if 'linux' in sys.platform:  # wx 3.0.0.0 on gtk does not like Unicode in menus
+            formatName = 'HKLF 4ed'
+            longFormatName = 'Shelx HKLF 4ed [hkl, Fo2, sig(Fo2), exp#, Z-pos] Structure factor text file'
+        else:
+            formatName = u'Shelx HKLF 4ed F\u00b2'
+            longFormatName = u'Shelx HKLF 4ed [hkl, Fo\u00b2, sig(Fo\u00b2), exp#, Z-pos] Structure factor text file'
+        super(self.__class__,self).__init__( # fancy way to self-reference
+            extensionlist=('.hkl','.HKL'),
+            strictExtension=False,
+            formatName=formatName,
+            longFormatName=longFormatName)
+
+    def ContentsValidator(self, filename):
+        'Make sure file contains the expected columns on numbers'
+        return True
+#        return ColumnValidator(self, filepointer)
+
+    def Reader(self,filename, ParentFrame=None, **unused):
+        'Read the file'
+        try:
+            fp = open(filename,'r')
+            for line,S in enumerate(fp):
+                self.errors = '  Error reading line '+str(line+1)
+                if S[0] == '#': continue       #ignore comments, if any
+                try:   # use a simple split if possible
+                    items = S.split()
+                    if len(items) > 5:
+                        h,k,l,Fo,sigFo,Nexp,Zpos = items[:7]
+                    else:
+                        h,k,l,Fo,sigFo = items[:5]
+                        Nexp = '0'
+                        Zpos = '0.'
+                    h,k,l = [int(h),int(k),int(l)]
+                except: # but sometimes if no space between k & F
+                        # need to use some fixed formatting
+                    h,k,l = S[:12].split()
+                    h,k,l = [int(h),int(k),int(l)]
+                    Fo,sigFo = S[12:].split()[:2]
+                if not any([h,k,l]):
+                    break
+                Fo = float(Fo)
+                sigFo = float(sigFo)
+                Nexp = int(Nexp)
+                Zpos = float(Zpos)
+                # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,...
+                self.RefDict['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,1,Nexp,Zpos])
+                #self.RefDict['FF'].append({}) # now done in OnImportSfact
+            fp.close()
+            self.errors = 'Error after reading reflections (unexpected!)'
+            self.RefDict['RefList'] = np.array(self.RefDict['RefList'])
+            self.RefDict['Type'] = 'SEC'
+            self.RefDict['Super'] = 0
+            self.UpdateParameters(Type='SEC',Wave=0.02851) # histogram type
+            return True
+        except:
+            return False
+            
 class M90_ReaderClass(G2obj.ImportStructFactor):
     'Routines to import F**2, sig(F**2) reflections from a JANA M90/M91 file'
     def __init__(self):