Changeset 1954 for trunk/GSASIIstrIO.py

Timestamp:

Aug 10, 2015 3:48:11 PM (8 years ago)

Author:

vondreele

Message:

add print line whwn lambda is changed in Levenberg-Marquardt refinement
use ftol for stopping refinement (wasn't used before)
try LS on SS - some easy mods to get to start
SS monoclinic special pos constraints checked OK

File:

• trunk/GSASIIstrIO.py (modified) (2 diffs)

trunk/GSASIIstrIO.py

@@ -1160 +1160 @@
                     for Stype in ['Sfrac','Spos','Sadp','Smag']:
                         Waves = AtomSS[Stype]
-                        uId,uCoef = CSI[Stype]
                         for iw,wave in enumerate(Waves):
                             if not iw:
-                                CSI = G2spc.GetSSfxuinel(waveType,at[cx:cx+3],SGData,SSGData)
+                                CSI = G2spc.GetSSfxuinel(waveType,iw,at[cx:cx+3],SGData,SSGData)
                             else:
-                                CSI = G2spc.GetSSfxuinel('Fourier',at[cx:cx+3],SGData,SSGData)
+                                CSI = G2spc.GetSSfxuinel('Fourier',iw,at[cx:cx+3],SGData,SSGData)
+                            uId,uCoef = CSI[Stype]
                             stiw = str(i)+':'+str(iw)
                             if Stype == 'Spos':
@@ -1192 +1192 @@
                                     pfx+'MXcos:'+stiw,pfx+'MYcos:'+stiw,pfx+'MZcos:'+stiw]
                             phaseDict.update(dict(zip(names,wave[0])))
-                            if wave[1]:
+                            if wave[1]: #what do we do here for multiple terms in modulation constraints?
                                 for j in range(len(equivs)):
-                                    if uId[j] > 0:                               
+                                    if uId[j][0] > 0:                               
                                         phaseVary.append(names[j])
-                                        equivs[uId[j]-1].append([names[j],uCoef[j]])
+                                        equivs[uId[j][0]-1].append([names[j],uCoef[j][0]])
                                 for equiv in equivs:
                                     if len(equiv) > 1: