Changeset 798 for trunk/GSASII.py

Timestamp:

Nov 14, 2012 4:37:26 PM (13 years ago)

Author:

vondreele

Message:

more peak fitting work including TOF

File:

• trunk/GSASII.py (modified) (5 diffs)

trunk/GSASII.py ¶

@@ -658 +658 @@
                 return [G2IO.makeInstDict(names,data,codes),{}]
             elif 'T' in DataType:
-                names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1','var-inst','X','Y','Azimuth']
-                codes = [0,0,0,0,0,0,0,0,0,0,0,0]
+                names = ['Type','2-theta','difC','difA','Zero','alpha','beta-0','beta-1','sig-0','sig-1','X','Y','Azimuth']
+                codes = [0,0,0,0,0,0,0,0,0,0,0,0,0]
                 azm = 0.
                 if 'INS  1DETAZM' in Iparm:
@@ -673 +673 @@
                     data.extend([G2IO.sfloat(s[1]),G2IO.sfloat(s[2]),G2IO.sfloat(s[3])])
                     s = Iparm['INS  1PRCF12'].split()
-                    data.extend([G2IO.sfloat(s[1]),0.0,0.0,azm])
+                    data.extend([0.0,G2IO.sfloat(s[1]),0.0,0.0,azm])
                 elif abs(pfType) in [3,4,5]:
                     data.extend([G2IO.sfloat(s[0]),G2IO.sfloat(s[1]),G2IO.sfloat(s[2])])
                     if abs(pfType) == 4:
-                        data.extend([G2IO.sfloat(s[3]),0.0,0.0,azm])
+                        data.extend([0.0,G2IO.sfloat(s[3]),0.0,0.0,azm])
                     else:
                         s = Iparm['INS  1PRCF12'].split()
-                        data.extend([G2IO.sfloat(s[0]),0.0,0.0,azm])                       
+                        data.extend([0.0,G2IO.sfloat(s[0]),0.0,0.0,azm])                       
                 Inst1 = G2IO.makeInstDict(names,data,codes)
                 Inst2 = {}
@@ -692 +692 @@
                         Inst2['Pdabc'].append([float(t) for t in s])
                     Inst2['Pdabc'] = np.array(Inst2['Pdabc'])
-                    Inst2['Pdabc'][3] += Inst2['Pdabc'][0]*Inst1['difC'][0] #turn 3rd col into TOF
+                    Inst2['Pdabc'].T[3] += Inst2['Pdabc'].T[0]*Inst1['difC'][0] #turn 3rd col into TOF
                 if 'INS  1I ITYP' in Iparm:
                     s = Iparm['INS  1I ITYP'].split()
@@ -866 +866 @@
             if 'T' in Iparm1['Type'][0]:
                 if not rd.clockWd and rd.GSAS:
-                    rd.powderdata[0] *= 100.
+                    rd.powderdata[0] *= 100.        #put back the CW centideg correction
                 cw = np.diff(rd.powderdata[0])
                 rd.powderdata[0] = rd.powderdata[0][:-1]+cw/2.
                 rd.powderdata[1] = rd.powderdata[1][:-1]/cw
-                rd.powderdata[2] = rd.powderdata[2][:-1]/cw**2
+                rd.powderdata[2] = rd.powderdata[2][:-1]*cw**2  #1/var=w at this point
                 if 'Itype' in Iparm2:
                     Ibeg = np.searchsorted(rd.powderdata[0],Iparm2['Tminmax'][0])
@@ -878 +878 @@
                     rd.powderdata[1] = rd.powderdata[1][Ibeg:Ifin]/YI
                     var = 1./rd.powderdata[2][Ibeg:Ifin]
-                    var += rd.powderdata[1]**2+WYI
+                    var += WYI*rd.powderdata[1]**2
                     var /= YI**2
                     rd.powderdata[2] = 1./var