Changeset 4206

Timestamp:

Dec 16, 2019 8:20:02 AM (4 years ago)

Author:

vondreele

Message:

add importer for phase from RMCProfile rmc6f file - structure result from RMC run
implement optional inclusion of isotropic sample broadening (size & mustrain) to formation of RMCProfile .inst file

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (5 diffs)
• GSASIIpwd.py (modified) (3 diffs)
• imports/G2phase_rmc6f.py (added)

trunk/GSASIIphsGUI.py

@@ -4627 +4627 @@
 #                    print(data['Histograms'][histoName]['Size'])
 #                    print(data['Histograms'][histoName]['Mustrain'])
-                    print(G2pwd.MakeInst(G2frame,pName,PWId)+ ' written')
+                    print(G2pwd.MakeInst(G2frame,pName,data,useSamBrd,PWId)+ ' written')
                     backfile = G2pwd.MakeBack(G2frame,pName,PWId)
                     if backfile is None:
@@ -4764 +4764 @@
                     print('RMCProfile file %s not found'%(pName+item))
 #total result plots
-            Labels = {'_PDF1.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCprofile G(R) for '],
-                '_SQ1.csv':[r'$\mathsf{Q,\AA^-1}$','S(Q)','RMCprofile S(Q) for '],
-                '_FQ1.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCprofile F(Q) for '],
-                '_FT_XFQ1.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCprofile x-ray G(R) for '],
-                '_XFQ1.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCprofile x-ray F(Q) for '],
-                '_bragg.csv':[r'$\mathsf{TOF,\mu s}$','Normalized Intensity','RMCprofile bragg for ']}
+            Labels = {'_PDF1.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCP G(R) for '],
+                '_SQ1.csv':[r'$\mathsf{Q,\AA^-1}$','S(Q)','RMCP S(Q) for '],
+                '_FQ1.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCP F(Q) for '],
+                '_FT_XFQ1.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCP x-ray G(R) for '],
+                '_XFQ1.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCP x-ray F(Q) for '],
+                '_bragg.csv':[r'$\mathsf{TOF,\mu s}$','Normalized Intensity','RMCP bragg for ']}
             for label in Labels:
                 X = []
@@ -4787 +4787 @@
                         lines=True,names=Names[1:])
 #partials plots
-            Labels = {'_PDFpartials.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCprofile G(R) partials for '],
-                '_SQ1partials.csv':[r'$\mathsf{Q,\AA^-1}$','S(Q)','RMCprofile S(Q) partials for '],
-                '_FQ1partials.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCprofile F(Q) partials for ']}
+            Labels = {'_PDFpartials.csv':[r'$\mathsf{R,\AA}$','G(R)','RMCP G(R) partials for '],
+                '_SQ1partials.csv':[r'$\mathsf{Q,\AA^-1}$','S(Q)','RMCP S(Q) partials for '],
+                '_FQ1partials.csv':[r'$\mathsf{Q,\AA^-1}$','F(Q)','RMCP F(Q) partials for ']}
             for label in Labels:
                 X = []
@@ -4808 +4808 @@
             X = []
             Chi = []
-            Names = files['.chi2'][0][:-1].split()
             if len(files['.chi2']) > 2:
+                Names = files['.chi2'][0][:-1].split()
                 for line in files['.chi2'][1:]:
                     items = line[:-1].split()
@@ -4818 +4818 @@
                 XY = [[X.T,Y.T] for Y in Chi]
                 G2plt.PlotXY(G2frame,XY,labelX='no. generated',
-                    labelY=r'$\mathsf{\chi^2}$',newPlot=True,Title='RMCProfile Chi^2 for '+pName,
+                    labelY=r'$\mathsf{\chi^2}$',newPlot=True,Title='RMCP Chi^2 for '+pName,
                     lines=True,names=Names[3:])
             

trunk/GSASIIpwd.py

@@ -2095 +2095 @@
 ################################################################################
     
-def MakeInst(G2frame,Name,PWId):
+def MakeInst(G2frame,Name,Phase,useSamBrd,PWId):
     PWDdata = G2frame.GetPWDRdatafromTree(PWId)
+    histoName = G2frame.GPXtree.GetItemPyData(PWId)[2]
+    Size = Phase['Histograms'][histoName]['Size']
+    Mustrain = Phase['Histograms'][histoName]['Mustrain']
     inst = PWDdata['Instrument Parameters'][0]
+    Xsb = 0.
+    Ysb = 0.
     if 'T' in inst['Type'][1]:
+        difC = inst['DifC'][1]
+        if useSamBrd[0]:
+            if 'ellipsoidal' not in Size[0]:    #take the isotropic term only
+                Xsb = 1.e-4*difC/Size[1][0]
+        if useSamBrd[1]:
+            if 'generalized' not in Mustrain[0]:    #take the isotropic term only
+                Ysb = 1.e-6*difC*Mustrain[1][0]
         prms = ['Bank',
                 'difC','difA','Zero','2-theta',
@@ -2111 +2123 @@
         fl.write('%10.3f%10.6f%10.6f\n'%(inst[prms[5]][1],inst[prms[6]][1],inst[prms[7]][1]))
         fl.write('%10.3f%10.3f%10.3f\n'%(inst[prms[8]][1],inst[prms[9]][1],inst[prms[10]][1]))    
-        fl.write('%10.4f%10.3f%10.3f%10.3f%10.3f\n'%(inst[prms[11]][1],inst[prms[12]][1],inst[prms[13]][1],0.0,0.0))
+        fl.write('%10.4f%10.3f%10.3f%10.3f%10.3f\n'%(inst[prms[11]][1],inst[prms[12]][1]+Xsb,inst[prms[13]][1]+Ysb,0.0,0.0))
         fl.close()
     else:
+        if useSamBrd[0]:
+            wave = G2mth.getWave(inst)
+            if 'ellipsoidal' not in Size[0]:    #take the isotropic term only
+                Xsb = 1.8*wave/(np.pi*Size[1][0])
+        if useSamBrd[1]:
+            if 'generalized' not in Mustrain[0]:    #take the isotropic term only
+                Ysb = 0.018*np.pi*Mustrain[1][0]
         prms = ['Bank',
                 'Lam','Zero','Polariz.',
@@ -2124 +2143 @@
         fl.write('%10.5f%10.5f%10.4f%10d\n'%(inst[prms[1]][1],inst[prms[2]][1]/100.,inst[prms[3]][1],0))
         fl.write('%10.3f%10.3f%10.3f\n'%(inst[prms[4]][1],inst[prms[5]][1],inst[prms[6]][1]))
-        fl.write('%10.3f%10.3f%10.3f\n'%(inst[prms[7]][1],inst[prms[8]][1],0.0))    
+        fl.write('%10.3f%10.3f%10.3f\n'%(inst[prms[7]][1]+Xsb,inst[prms[8]][1]+Ysb,0.0))    
         fl.write('%10.3f%10.3f%10.3f\n'%(0.0,0.0,0.0))
         fl.close()