Changeset 2334

Timestamp:

Jun 20, 2016 1:23:28 PM (7 years ago)

Author:

vondreele

Message:

fix mask array issue with si.interp1d in scipy 17.0+; use ma.getdata to use nonmasked data
fix problem with update of anomalous scattering density on copy substances for small angle stuff
fix this in AddSubstance? also.

Location:

trunk

Files:

• GSASIIpwd.py (modified) (2 diffs)
• GSASIIpwdGUI.py (modified) (3 diffs)

trunk/GSASIIpwd.py

@@ -22 +22 @@
 import scipy as sp
 import numpy.linalg as nl
+import numpy.ma as ma
 import random as rand
 from numpy.fft import ifft, fft, fftshift
@@ -616 +617 @@
                 bakVals[i] = parmDict[pfx+'Back;'+str(i)]
             bakInt = si.interp1d(bakPos,bakVals,'linear')
-            yb = bakInt(xdata)
+            yb = bakInt(ma.getdata(xdata))
         sumBk[0] = np.sum(yb)
 #Debye function        

trunk/GSASIIpwdGUI.py

@@ -831 +831 @@
         xFin = np.searchsorted(pwddata[0],limits[1])
         xdata = pwddata[0][xBeg:xFin]
-        ydata = si.interp1d(X,Y)(xdata)
+        ydata = si.interp1d(X,Y)(ma.getdata(xdata))
         #GSASIIpath.IPyBreak()
         W = [1]*len(xdata)
@@ -3504 +3504 @@
         for item in copyList:
             Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item)
-            G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Substances'),
-                copy.copy(data))
+            Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Instrument Parameters'))[0]
+            wave = G2mth.getWave(Inst)
+            ndata = copy.deepcopy(data)
+            for name in ndata['Substances'].keys():
+                contrst,absorb = G2mth.XScattDen(ndata['Substances'][name]['Elements'],ndata['Substances'][name]['Volume'],wave)         
+                ndata['Substances'][name]['XAnom density'] = contrst
+                ndata['Substances'][name]['XAbsorption'] = absorb
+            G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Substances'),ndata)
     
     def OnAddSubstance(event):
@@ -3563 +3569 @@
                 Info.update({'Num':1})
                 data['Substances'][name]['Elements'][El] = Info
-                data['Substances'][name]['Volume'] = G2mth.El2EstVol(data['Substances'][name]['Elements'])
-                data['Substances'][name]['Density'] = \
-                    G2mth.Vol2Den(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'])
-                data['Substances'][name]['Scatt density'] = \
-                    G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'])[0]
-                contrst,absorb = G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'],wave)         
-                data['Substances'][name]['XAnom density'] = contrst
-                data['Substances'][name]['XAbsorption'] = absorb
+            data['Substances'][name]['Volume'] = G2mth.El2EstVol(data['Substances'][name]['Elements'])
+            data['Substances'][name]['Density'] = \
+                G2mth.Vol2Den(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'])
+            data['Substances'][name]['Scatt density'] = \
+                G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'])[0]
+            contrst,absorb = G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'],wave)         
+            data['Substances'][name]['XAnom density'] = contrst
+            data['Substances'][name]['XAbsorption'] = absorb
         dlg.Destroy()