Changeset 5094

Timestamp:

Nov 21, 2021 12:10:52 PM (2 years ago)

Author:

vondreele

Message:

fix issues in export MTZ. Make F as default (instead of F²⁾

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (6 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -4637 +4637 @@
         header = 'Select histograms for MTZ file:'
         histList = [item for item in Histograms]
-        od = {'label_1':'Export Fo','value_1':False,}
+        od = {'label_1':'Export Fo^2','value_1':False,}
         dlg = G2G.G2MultiChoiceDialog(self,header,'Add to MTZ',histList,extraOpts=od)
         result = None
@@ -4645 +4645 @@
         if not result: return
         useHist = [histList[item] for item in result]
-        useFo = od['value_1']
+        useFo = not od['value_1']
         nDif = len(useHist)
         nCol = 4*nDif+3
@@ -4655 +4655 @@
         IoRange = [[10000.0,0.0] for i in range(nDif)]
         IcRange = [[10000.0,0.0] for i in range(nDif)]
-        WIRange = [[10000.0,0.0] for i in range(nDif)]
+        SigRange = [[10000.0,0.0] for i in range(nDif)]
         
         for ih,hist in enumerate(useHist):
@@ -4671 +4671 @@
                     IoRange[ih][0] = min(np.sqrt(ref[8]),IoRange[ih][0])
                     IoRange[ih][1] = max(np.sqrt(ref[8]),IoRange[ih][1])
-                    WIRange[ih][0] = min(1./np.sqrt(ref[8]),WIRange[ih][0])
-                    WIRange[ih][1] = max(1./np.sqrt(ref[8]),WIRange[ih][1])
+                    SigRange[ih][0] = min(np.sqrt(ref[8])/2.,SigRange[ih][0])
+                    SigRange[ih][1] = max(np.sqrt(ref[8])/2.,SigRange[ih][1])
                     IcRange[ih][0] = min(np.sqrt(ref[9]),IcRange[ih][0])
                     IcRange[ih][1] = max(np.sqrt(ref[9]),IcRange[ih][1])
@@ -4678 +4678 @@
                     IoRange[ih][0] = min(ref[8],IoRange[ih][0])
                     IoRange[ih][1] = max(ref[8],IoRange[ih][1])
-                    WIRange[ih][0] = min(1./ref[8],WIRange[ih][0])
-                    WIRange[ih][1] = max(1./ref[8],WIRange[ih][1])
+                    SigRange[ih][0] = min(np.sqrt(ref[8]),SigRange[ih][0])
+                    SigRange[ih][1] = max(np.sqrt(ref[8]),SigRange[ih][1])
                     IcRange[ih][0] = min(ref[9],IcRange[ih][0])
                     IcRange[ih][1] = max(ref[9],IcRange[ih][1])
                 hklStr = '%5d%5d%5d'%(ref[0],ref[1],ref[2])
                 if useFo:
-                    rec = {ih:np.array([np.sqrt(ref[8]),1./np.sqrt(ref[8]),np.sqrt(ref[9]),ref[10]],dtype=np.float32)}
+                    rec = {ih:np.array([np.sqrt(ref[8]),np.sqrt(ref[8])/2.,np.sqrt(ref[9]),ref[10]],dtype=np.float32)}
                 else:
-                    rec = {ih:np.array([ref[8],1./ref[8],ref[9],ref[10]],dtype=np.float32)}
+                    rec = {ih:np.array([ref[8],np.sqrt(ref[8]),ref[9],ref[10]],dtype=np.float32)}
                 if hklStr in refDict:
                     refDict[hklStr].update(rec)
@@ -4716 +4716 @@
             if useFo:
                 Header += ('COLUMN %s F%18.4f%18.4f'%(('F_'+hname).ljust(30),IoRange[ih][0],IoRange[ih][1])).ljust(78)+'%2d'%(ih+1)
-                Header += ('COLUMN %s Q%18.8f%18.8f'%(('WT_'+hname).ljust(30),WIRange[ih][0],WIRange[ih][1])).ljust(78)+'%2d'%(ih+1)
+                Header += ('COLUMN %s Q%18.8f%18.8f'%(('SIGFP_'+hname).ljust(30),SigRange[ih][0],SigRange[ih][1])).ljust(78)+'%2d'%(ih+1)
                 Header += ('COLUMN %s F%18.4f%18.4f'%(('FC_'+hname).ljust(30),IcRange[ih][0],IcRange[ih][1])).ljust(78)+'%2d'%(ih+1)
             else:
                 Header += ('COLUMN %s J%18.4f%18.4f'%(('I_'+hname).ljust(30),IoRange[ih][0],IoRange[ih][1])).ljust(78)+'%2d'%(ih+1)
-                Header += ('COLUMN %s Q%18.8f%18.8f'%(('WT_'+hname).ljust(30),WIRange[ih][0],WIRange[ih][1])).ljust(78)+'%2d'%(ih+1)
+                Header += ('COLUMN %s Q%18.8f%18.8f'%(('SIGI_'+hname).ljust(30),SigRange[ih][0],SigRange[ih][1])).ljust(78)+'%2d'%(ih+1)
                 Header += ('COLUMN %s J%18.4f%18.4f'%(('IC_'+hname).ljust(30),IcRange[ih][0],IcRange[ih][1])).ljust(78)+'%2d'%(ih+1)
             Header += ('COLUMN %s P%18.4f%18.4f'%(('PHIC_'+hname).ljust(30),-180.0,180.)).ljust(78)+'%2d'%(ih+1)

trunk/GSASIIphsGUI.py

@@ -6399 +6399 @@
         elif G2frame.RMCchoice == 'PDFfit':
             PDFfit_exec = G2pwd.findPDFfit()
-            # if PDFfit_exec is None:
-            #     G2G.G2MessageBox(G2frame,'PDFfit2 Python not found. How did we get here?')
-            #     return
+            print(PDFfit_exec)
             pName = generalData['Name'].replace(' ','_')
             rname = pName+'-PDFfit.py'
-            # if not os.path.exists(rname):
-            #     G2G.G2MessageBox(G2frame,'The PDFfit script has not been created. Running setup.',
-            #         'Not setup')
-            #     OnSetupRMC(event)
             wx.MessageBox(''' For use of PDFfit2, please cite:
       PDFfit2 and PDFgui: computer progerama for studying nanostructures in crystals, 

trunk/GSASIIpwd.py

@@ -632 +632 @@
     return EvalLowPDF,GetCurrentVals,SetFinalVals
 
-#### GSASII peak fitting routines: Finger, Cox & Jephcoat model  ################################################################################
+#### GSASII convolution peak fitting routines: Finger, Cox & Jephcoat model  
 def factorize(num):
     ''' Provide prime number factors for integer num