Changeset 4522

Timestamp:

Jul 16, 2020 9:30:05 AM (3 years ago)

Author:

vondreele

Message:

fix exporters for pink reflection data

Location:

trunk/exports

Files:

• G2export_csv.py (modified) (3 diffs)
• G2export_examples.py (modified) (3 diffs)
• G2export_pwdr.py (modified) (2 diffs)

trunk/exports/G2export_csv.py

@@ -338 +338 @@
         for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])):
             phasDict = histblk['Reflection Lists'][phasenam]
-            tname = {'T':'TOF','C':'2-theta'}[phasDict['Type'][2]]
+            tname = {'T':'TOF','C':'2-theta','B':'2-theta'}[phasDict['Type'][2]]
             if phasDict.get('Super',False):
                 WriteList(self,("h","k","l","m","d-sp",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo","phase #"))
@@ -351 +351 @@
                         FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,i))
-                    else:        #convert to deg        
+                    elif 'C' in phasDict['Type']:        #convert to deg        
                         h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,Prfo = refItem[:14]
+                        s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
+                        g = gam/100.    #-> deg
+                        FWHM = G2pwd.getgamFW(g,s)
+                        self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,i))
+                    elif 'B' in phasDict['Type']:        #convert to deg        
+                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:17]
                         s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
                         g = gam/100.    #-> deg
@@ -369 +375 @@
                         FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,Prfo,i))
-                    else:        #convert to deg        
+                    elif 'C' in phasDict['Type']:        #convert to deg        
                         h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,Prfo = refItem[:13]
+                        g = gam/100.
+                        s = np.sqrt(max(sig,0.0001))/100.
+                        FWHM = G2pwd.getgamFW(g,s)
+                        self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,Prfo,i))
+                    elif 'B' in phasDict['Type']:        #convert to deg        
+                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:16]
                         g = gam/100.
                         s = np.sqrt(max(sig,0.0001))/100.

trunk/exports/G2export_examples.py

@@ -199 +199 @@
         for phasenam in histblk['Reflection Lists']:
             phasDict = histblk['Reflection Lists'][phasenam]
-            tname = {'T':'TOF','C':'2-theta'}[phasDict['Type'][2]]
+            tname = {'T':'TOF','C':'2-theta','B':'2-theta'}[phasDict['Type'][2]]
             self.Write('\nPhase '+str(phasenam))
             if phasDict.get('Super',False):
@@ -217 +217 @@
                         FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,prfo))
-                    else:
+                    elif 'C' in phasDict['Type']:
                         h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,prfo = refItem[:14]
+                        g = gam/100.    #centideg -> deg
+                        s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
+                        FWHM = G2pwd.getgamFW(g,s)  #FWHM
+                        self.Write(fmt.format(hklfmt.format(h,k,l,m),pos,Fobs,Fcalc,phase,mult,s,g,FWHM,prfo))
+                    elif 'B' in phasDict['Type']:
+                        h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = refItem[:17]
                         g = gam/100.    #centideg -> deg
                         s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
@@ -239 +245 @@
                         FWHM = G2pwd.getgamFW(gam,sig)
                         self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult,np.sqrt(max(sig,0.0001)),gam,FWHM,prfo))
-                    else:
+                    elif 'C' in phasDict['Type']:
                         h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,prfo = refItem[:13]
+                        g = gam/100.    #centideg -> deg
+                        s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg
+                        FWHM = G2pwd.getgamFW(g,s)
+                        self.Write(fmt.format(hklfmt.format(h,k,l),pos,Fobs,Fcalc,phase,mult,   \
+                            s,g,FWHM,prfo))
+                    elif 'B' in phasDict['Type']:
+                        h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = refItem[:16]
                         g = gam/100.    #centideg -> deg
                         s = np.sqrt(max(sig,0.0001))/100.   #var -> sig in deg

trunk/exports/G2export_pwdr.py

@@ -42 +42 @@
         '''Write an instrument parameter file
         '''
-        if 'T' in Inst['Type'][0]:      #can't do TOF iparm files
+        if 'T' in Inst['Type'][0] or 'B' in Inst['Type'][0]:      #can't do TOF or pink iparm files
             return None
         prmname = os.path.splitext(self.filename)[0] + '.prm'
@@ -73 +73 @@
         if prmname: self.Write('Instrument parameter file:'+os.path.split(prmname)[1])
         x = np.array(histblk['Data'][0])
-        if 'C' in histblk['Instrument Parameters'][0]['Type'][0]:
-            x *= 100.
-        else:
+        if 'T' in histblk['Instrument Parameters'][0]['Type'][0]:
             cw = np.diff(x)
             x[:-1] += cw
+        else:
+            x *= 100.
         # convert weights to sigmas; use largest weight as minimum esd
         s = np.sqrt(np.maximum(0.,np.array(histblk['Data'][2])))