Changeset 1902 for trunk/GSASII.py

Timestamp:

Jun 22, 2015 11:42:30 AM (8 years ago)

Author:

vondreele

Message:

suppress editing of 1st twin element; it is always the identity matrix and frac is 1-Sum(other twin fr)
make FWHM consistent with measured FWHM for all lists & exports of peak lists.

File:

• trunk/GSASII.py (modified) (3 diffs)

trunk/GSASII.py

@@ -3087 +3087 @@
                                 for peak in peaks:
                                     if len(peak) == 8:  #CW
-                                        FWHM = G2pwd.getgamFW(peak[6],peak[4])
+                                        FWHM = 2.*G2pwd.getgamFW(peak[6],peak[4])      #to get delta-2-theta in deg. from Gam(peak)
                                         file.write("%10.5f %12.2f %10.5f %10.5f %10.5f \n" % \
                                             (peak[0],peak[2],np.sqrt(max(0.0001,peak[4]))/100.,peak[6]/100.,FWHM/100.)) #convert to deg
                                     else:               #TOF - more cols
-                                        FWHM = G2pwd.getgamFW(peak[10],peak[8])
+                                        FWHM = 2.*G2pwd.getgamFW(peak[10],peak[8])      #to get delta-TOF from Gam(peak)
                                         file.write("%10.5f %12.2f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % \
-                                            (peak[0],peak[2],peak[4],peak[6],peak[8],peak[10],FWHM))
+                                            (peak[0],peak[2],np.sqrt(max(0.0001,peak[4])),peak[6],peak[8],peak[10],FWHM))
                             item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)                            
                     item, cookie = self.PatternTree.GetNextChild(self.root, cookie)                            
@@ -3126 +3126 @@
                                         file.write('%s \n'%('   h   k   l   m    d-space   2-theta       wid        F**2'))
                                     for peak in peaks['RefList']:
-                                        FWHM = G2pwd.getgamFW(peak[7],peak[6])/50.      #to get delta-2-theta in deg.
+                                        FWHM = 2.*G2pwd.getgamFW(peak[7],peak[6])
                                         if 'T' in peaks.get('Type','PXC'):
                                             file.write(" %3d %3d %3d %3d %10.5f %10.2f %10.5f %10.3f \n" % \
@@ -3132 +3132 @@
                                         else:
                                             file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
-                                                (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
+                                                (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM/100.,peak[8]))
                             item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)                            
                     item, cookie = self.PatternTree.GetNextChild(self.root, cookie)