Changeset 1175

Timestamp:

Dec 19, 2013 9:37:07 AM (10 years ago)

Author:

vondreele

Message:

add surface roughness (Surotti model) to Bragg-Brentano sample parameters
seems to work OK but I don't have a good test data set.

Location:

trunk

Files:

• GSASIIpwd.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (3 diffs)
• GSASIIstrIO.py (modified) (4 diffs)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIIpwd.py

@@ -89 +89 @@
     elif 'Bragg' in Geometry:
         return 0.0
+        
+def SurfaceRough(SRA,SRB,Tth):
+    ''' Suortti surface roughness correction
+    '''
+    sth = npsind(Tth/2.)
+    T1 = np.exp(-SRB/sth)
+    T2 = SRA+(1.-SRA)*np.exp(-SRB)
+    return (SRA+(1.-SRA)*T1)/T2
+    
+def SurfaceRoughDerv(SRA,SRB,Tth):
+    ''' Suortti surface roughness correction derivatives
+    '''
+    sth = npsind(Tth/2.)
+    T1 = np.exp(-SRB/sth)
+    T2 = SRA+(1.-SRA)*np.exp(-SRB)
+    Trans = (SRA+(1.-SRA)*T1)/T2
+    dydSRA = ((1.-T1)*T2-(1.-np.exp(-SRB))*Trans)/T2**2
+    dydSRB = ((SRA-1.)*T1*T2/sth-Trans*(SRA-T2))/T2**2
+    return [dydSRA,dydSRB]
 
 def Absorb(Geometry,MuR,Tth,Phi=0,Psi=0):

trunk/GSASIIpwdGUI.py

@@ -1100 +1100 @@
                 copyNames += ['DisplaceX','DisplaceY','Absorption']
             else:       #Bragg-Brentano
-                copyNames += ['Shift','Transparency']
+                copyNames += ['Shift','Transparency','SurfRoughA','SurfRoughB']
         if len(addNames):
          copyNames += addNames
@@ -1311 +1311 @@
     if 'FreePrm3' not in data:
         data['FreePrm3'] = 0.
+    if 'SurfRoughA' not in data:
+        data['SurfRoughA'] = [0.,False]
+        data['SurfRoughB'] = [0.,False]
 #patch end
     
@@ -1322 +1325 @@
     elif data['Type'] == 'Bragg-Brentano':
         parms += [['Shift',u'Sample displacement(\xb5m): '],
-            ['Transparency',u'Sample transparency(1/\xb5eff, cm): '],]
+            ['Transparency',u'Sample transparency(1/\xb5eff, cm): '],
+            ['SurfRoughA','Surface roughness A: '],
+            ['SurfRoughB','Surface roughness B: '],]
     parms.append(['Omega','Goniometer omega:',])
     parms.append(['Chi','Goniometer chi:',])

trunk/GSASIIstrIO.py

@@ -2222 +2222 @@
         Type = Sample['Type']
         if 'Bragg' in Type:             #Bragg-Brentano
-            for item in ['Scale','Shift','Transparency']:       #surface roughness?, diffuse scattering?
+            for item in ['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']:
                 sampDict[hfx+item] = Sample[item][0]
                 if Sample[item][1]:
@@ -2295 +2295 @@
         varstr = ' refine:'
         if 'Bragg' in Sample['Type']:
-            for item in ['Scale','Shift','Transparency']:
+            for item in ['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']:
                 ptlbls += '%14s'%(item)
                 ptstr += '%14.4f'%(Sample[item][0])
@@ -2420 +2420 @@
     def SetSampleParms(pfx,Sample,parmDict,sigDict):
         if 'Bragg' in Sample['Type']:             #Bragg-Brentano
-            sampSig = [0 for i in range(3)]
-            for i,item in enumerate(['Scale','Shift','Transparency']):       #surface roughness?, diffuse scattering?
+            sampSig = [0 for i in range(5)]
+            for i,item in enumerate(['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']):
                 Sample[item][0] = parmDict[pfx+item]
                 if pfx+item in sigDict:
@@ -2514 +2514 @@
         refine = False
         if 'Bragg' in Sample['Type']:
-            for i,item in enumerate(['Scale','Shift','Transparency']):
+            for i,item in enumerate(['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']):
                 ptlbls += '%14s'%(item)
                 ptstr += '%14.4f'%(Sample[item][0])

trunk/GSASIIstrMath.py

@@ -1025 +1025 @@
         return G2pwd.Absorb('Cylinder',parmDict[hfx+'Absorption'],refl[5],0,0)
     else:
-        return 1.0
+        return G2pwd.SurfaceRough(parmDict[hfx+'SurfRoughA'],parmDict[hfx+'SurfRoughB'],refl[5])
     
 def GetAbsorbDerv(refl,hfx,calcControls,parmDict):
@@ -1032 +1032 @@
         return G2pwd.AbsorbDerv('Cylinder',parmDict[hfx+'Absorption'],refl[5],0,0)
     else:
-        return 0.0
+        return G2pwd.SurfaceRoughDerv(parmDict[hfx+'SurfRoughA'],parmDict[hfx+'SurfRoughB'],refl[5])
     
 def GetIntensityCorr(refl,uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict):
@@ -1582 +1582 @@
                     hfx+'I(L2)/I(L1)':[1.0,'L1/L2'],hfx+'Zero':[dpdZ,'pos'],hfx+'Lam':[dpdw,'pos'],
                     hfx+'Shift':[dpdSh,'pos'],hfx+'Transparency':[dpdTr,'pos'],hfx+'DisplaceX':[dpdX,'pos'],
-                    hfx+'DisplaceY':[dpdY,'pos'],hfx+'Absorption':[dFdAb,'int'],}
+                    hfx+'DisplaceY':[dpdY,'pos'],}
+                if 'Bragg' in calcControls[hfx+'instType']:
+                    names.update({hfx+'SurfRoughA':[dFdAb[0],'int'],
+                        hfx+'SurfRoughB':[dFdAb[1],'int'],})
+                else:
+                    names.update({hfx+'Absorption':[dFdAb,'int'],})
                 for name in names:
                     item = names[name]