Changeset 421

Timestamp:

Nov 17, 2011 4:12:10 PM (12 years ago)

Author:

toby

Message:

determine uncertainties on constrained variables

Location:

trunk

Files:

• GSASIImapvars.py (modified) (3 diffs)
• GSASIIstruct.py (modified) (1 diff)

trunk/GSASIImapvars.py

@@ -455 +455 @@
     printlist = []
     mapvars = GetIndependentVars()
-    #    for varlist,mapvars,multarr,invmultarr in zip(
-    #        dependentParmList,indParmList,arrayList,invarrayList):
     for i,name in enumerate(mapvars):
         if name in fixedDict: continue
@@ -468 +466 @@
     printlist.append(3*[None])
     for name,val,esd in printlist:
-        if len(s1) > 40 or name is None:
+        if len(s1) > 110 or name is None:
             print
             print s1
@@ -485 +483 @@
         else:    
             s3 += '%12.6f' % (esd)
-            
+
+def ComputeDepESD(covMatrix,varyList,parmDict):
+    '''Compute uncertainties for dependent parameters from independent ones
+    returns a dictionary containing the esd values for dependent parameters
+    '''
+    sigmaDict = {}
+    for varlist,mapvars,invmultarr in zip(dependentParmList,indParmList,invarrayList):
+        if invmultarr is None: continue # probably not needed
+        valuelist = [parmDict[var] for var in mapvars]
+        # get the v-covar matrix for independent parameters 
+        vcov = np.zeros((len(mapvars),len(mapvars)))
+        for i1,name1 in enumerate(mapvars):
+            if name1 not in varyList: continue
+            iv1 = varyList.index(name1)
+            for i2,name2 in enumerate(mapvars):
+                if name2 not in varyList: continue
+                iv2 = varyList.index(name2)
+                vcov[i1][i2] = covMatrix[iv1][iv2]
+        # vec is the vector that multiplies each of the independent values
+        for v,vec in zip(varlist,invmultarr):
+            sigmaDict[v] = np.sqrt(np.inner(vec.T,np.inner(vcov,vec)))
+    return sigmaDict
+        
 def VarRemapShow(varyList):
     '''List out the saved relationships.

trunk/GSASIIstruct.py

@@ -2580 +2580 @@
     covData = {'variables':result[0],'varyList':varyList,'sig':sig,
         'covMatrix':covMatrix,'title':GPXfile,'newAtomDict':newAtomDict,'newCellDict':newCellDict}
+    # add the uncertainties into the esd dictionary (sigDict)
+    sigDict.update(G2mv.ComputeDepESD(covMatrix,varyList,parmDict))
     SetPhaseData(parmDict,sigDict,Phases,covData)
     SetHistogramPhaseData(parmDict,sigDict,Phases,Histograms)