Changeset 3712 for trunk/GSASIIpwd.py

Timestamp:

Oct 30, 2018 8:50:07 AM (4 years ago)

Author:

vondreele

Message:

add new configuration item: PDF_Rmax maximum radius for G(r) calculations; rarely changed by user
Change PDF GUI Rmax to be for the max r for G(r) plot - no longer r max for calculation
This speeds up optimization
Fix problems with PDF peak table - principally the rowlabels needed to be str not int - crashed wx 4.0 & gave bizarre effects in wx 3.

File:

• trunk/GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIpwd.py

@@ -373 +373 @@
     xydata['GofR'] = copy.deepcopy(xydata['FofQ'])
     nR = len(xydata['GofR'][1][1])
-    mul = int(round(2.*np.pi*nR/(data.get('Rmax',100.)*qLimits[1])))
+    Rmax = GSASIIpath.GetConfigValue('PDF_Rmax',100.)
+    mul = int(round(2.*np.pi*nR/(Rmax*qLimits[1])))
+#    mul = int(round(2.*np.pi*nR/(data.get('Rmax',100.)*qLimits[1])))
     xydata['GofR'][1][0] = 2.*np.pi*np.linspace(0,nR,nR,endpoint=True)/(mul*qLimits[1])
     xydata['GofR'][1][1] = -dq*np.imag(fft.fft(xydata['FofQ'][1][1],mul*nR)[:nR])