Changeset 621 for trunk

Timestamp:

May 18, 2012 8:34:27 AM (13 years ago)

Author:

vondreele

Message:

modify reflection record contents

Location:

trunk/imports

Files:

• G2sfact.py (modified) (1 diff)
• G2sfact_CIF.py (modified) (1 diff)

trunk/imports/G2sfact.py ¶

@@ -46 +46 @@
                 Fo = float(Fo)
                 sigFo = float(sigFo)
-                self.RefList.append([h,k,l,0,0,0,0,2.*Fo*sigFo,Fo**2,0,0,[],[],0,{}])
+                # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,...
+                self.RefList.append([h,k,l,0,0,Fo**2,2.*Fo*sigFo,0,Fo**2,0,0,[],[],0,{}])
             self.UpdateControls(Type='Fosq',FcalcPresent=False) # set Fobs type & if Fcalc values are loaded
             self.UpdateParameters(Type='SXC',Wave=None) # histogram type

trunk/imports/G2sfact_CIF.py ¶

@@ -153 +153 @@
                     except:
                         HKL.append('.')
-                ref = HKL+[0,0,0,0,0,0,0,0,[],[],0,{}]
+                #h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,...
+                ref = HKL+[0,0,0,0,0,0,0,0,[],[],0,{}] 
                 if '_refln_f_squared_meas' in itemkeys:
                     try:
-                        ref[8] = float(item[itemkeys['_refln_f_squared_meas']])
+                        Fsq = float(item[itemkeys['_refln_f_squared_meas']])
+                        ref[8] = Fsq
+                        ref[5] = Fsq
                     except:
                         pass
                     if  '_refln_f_squared_sigma' in itemkeys:
                         try:
-                            ref[7] = float(item[itemkeys['_refln_f_squared_sigma']])
+                            ref[6] = float(item[itemkeys['_refln_f_squared_sigma']])
                         except:
                             pass                            
                 elif '_refln_f_meas' in itemkeys:
                     try:
-                        ref[8] = float(item[itemkeys['_refln_f_meas']])**2
+                        Fsq = float(item[itemkeys['_refln_f_meas']])**2
+                        ref[8] = Fsq
+                        ref[5] = Fsq
                     except:
                         pass                                
                     if  '_refln_f_sigma' in itemkeys:
                         try:
-                            ref[7] = 2.*sqrt(ref[8])*float(item[itemkeys['_refln_f_sigma']])
+                            ref[6] = 2.*sqrt(ref[8])*float(item[itemkeys['_refln_f_sigma']])
                         except:
                             pass                                
                 if '_refln_f_squared_calc' in itemkeys:
                     try:
-                        ref[9] = float(item[itemkeys['_refln_f_squared_calc']])
+                        Fsq = float(item[itemkeys['_refln_f_squared_calc']])
+                        ref[9] = Fsq
+                        ref[7] = Fsq
                     except:
                         pass                                
                 elif '_refln_f_calc' in itemkeys:
                     try:
-                        ref[9] = float(item[itemkeys['_refln_f_calc']])**2
+                        Fsq = float(item[itemkeys['_refln_f_calc']])**2
+                        ref[9] = Fsq
+                        ref[7] = Fsq
                     except:
                         pass