Changeset 5287

Timestamp:

May 23, 2022 1:24:25 PM (17 months ago)

Author:

vondreele

Message:

improvements to zero cycle refinement & partial calcs.

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (6 diffs)
• GSASIImath.py (modified) (1 diff)
• GSASIIstrMain.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -84 +84 @@
 import GSASIIpwd as G2pwd
 import GSASIIstrMain as G2stMn
+import GSASIIstrMath as G2stMth
 import defaultIparms as dI
 import GSASIIfpaGUI as G2fpa
@@ -5564 +5565 @@
         Controls = self.GPXtree.GetItemPyData(GetGPXtreeItemId(self,self.root, 'Controls'))
         savCyc,Controls['max cyc'] = Controls['max cyc'],0
+        saveDervtype,Controls['deriv type'] = Controls['deriv type'],'analytic Hessian'
         Controls['PhasePartials'] = os.path.abspath(os.path.splitext(self.GSASprojectfile)[0]+'.partials')
         self.OnFileSave(event)
@@ -5574 +5576 @@
         except Exception as msg:
             print('Refinement failed with message',msg)
+            Controls['deriv type'] = saveDervtype
             Controls['max cyc'] = savCyc
             Controls['PhasePartials'] = None
@@ -5593 +5596 @@
                 dlg.Destroy()
             if result == wx.ID_NO:
+                Controls['deriv type'] = saveDervtype
                 Controls['max cyc'] = savCyc
                 Controls['PhasePartials'] = None
@@ -5633 +5637 @@
                     print('Error histogram',hId,'not found. This should not happen!')
                     fp.close()
+                    Controls['deriv type'] = saveDervtype
                     Controls['max cyc'] = savCyc
                     Controls['PhasePartials'] = None
@@ -5663 +5668 @@
                 print('File',phPartialFile,'written')
 
+        Controls['deriv type'] = saveDervtype
         Controls['max cyc'] = savCyc
         Controls['PhasePartials'] = None

trunk/GSASIImath.py

@@ -383 +383 @@
         return [x0,None,info]
     chisqf = np.sum(M**2) # ending chi**2
+    if not maxcyc:  #zero cycle calc exit here
+        info = {'num cyc':0,'fvec':M,'nfev':0,'lamMax':0,'SVD0':0,
+            'Converged':True, 'DelChi2':0., 'Xvec':XvecAll, 'chisq0':chisqf}
+        return [x0,None,info]
     psing_prev = [i for i in range(n) if i not in indices] # save dropped vars
     if AmatAll is None: # Save some time and use Hessian from the last refinement cycle

trunk/GSASIIstrMain.py

@@ -253 +253 @@
             break
         IfOK = True
-        if not len(varyList):
+        if not len(varyList) or not result[2]['num cyc']:
             covMatrix = []
             break
@@ -403 +403 @@
             refPlotUpdate=refPlotUpdate)
         if IfOK:
-            sigDict = dict(zip(varyList,sig))
-            newCellDict = G2stMth.GetNewCellParms(parmDict,varyList)
-            newAtomDict = G2stMth.ApplyXYZshifts(parmDict,varyList)
-            covData = {'variables':result[0],'varyList':varyList,'sig':sig,'Rvals':Rvals,
-                       'varyListStart':varyListStart,'Lastshft':Lastshft,
-                       'covMatrix':covMatrix,'title':GPXfile,'newAtomDict':newAtomDict,
-                       'newCellDict':newCellDict,'freshCOV':True}
-            # add indirectly computed uncertainties into the esd dict
-            sigDict.update(G2mv.ComputeDepESD(covMatrix,varyList))
-            G2stIO.PrintIndependentVars(parmDict,varyList,sigDict,pFile=printFile)
-            G2stMth.ApplyRBModels(parmDict,Phases,rigidbodyDict,True)
-            G2stIO.SetRigidBodyModels(parmDict,sigDict,rigidbodyDict,printFile)
-            G2stIO.SetPhaseData(parmDict,sigDict,Phases,rbIds,covData,restraintDict,printFile)
-            G2stIO.SetISOmodes(parmDict,sigDict,Phases,printFile)
-            G2stIO.SetHistogramPhaseData(parmDict,sigDict,Phases,Histograms,calcControls,
-                                         pFile=printFile,covMatrix=covMatrix,varyList=varyList)
-            G2stIO.SetHistogramData(parmDict,sigDict,Histograms,calcControls,pFile=printFile)
-            # check for variables outside their allowed range, reset and freeze them
-            frozen = dropOOBvars(varyList,parmDict,sigDict,Controls,parmFrozenList)
-            # covData['depSig'] = G2stIO.PhFrExtPOSig  # created in G2stIO.SetHistogramData, no longer used?
-            covData['depSigDict'] = {i:(parmDict[i],sigDict[i]) for i in parmDict if i in sigDict}
-            if len(frozen):
-                if 'msg' in Rvals:
-                    Rvals['msg'] += '\n'
-                else:
-                    Rvals['msg'] = ''
-                msg = ('Warning: {} variable(s) refined outside limits and were frozen ({} total frozen)'
-                    .format(len(frozen),len(parmFrozenList))
-                    )
-                G2fil.G2Print(msg)
-                Rvals['msg'] += msg
-            elif len(parmFrozenList):
-                if 'msg' in Rvals:
-                    Rvals['msg'] += '\n'
-                else:
-                    Rvals['msg'] = ''
-                msg = ('Note: a total of {} variable(s) are frozen due to refining outside limits'
-                    .format(len(parmFrozenList))
-                    )
-                G2fil.G2Print('Note: ',msg)
-                Rvals['msg'] += msg
+            if len(covMatrix):      #empty for zero cycle refinement
+                sigDict = dict(zip(varyList,sig))
+                newCellDict = G2stMth.GetNewCellParms(parmDict,varyList)
+                newAtomDict = G2stMth.ApplyXYZshifts(parmDict,varyList)
+                covData = {'variables':result[0],'varyList':varyList,'sig':sig,'Rvals':Rvals,
+                           'varyListStart':varyListStart,'Lastshft':Lastshft,
+                           'covMatrix':covMatrix,'title':GPXfile,'newAtomDict':newAtomDict,
+                           'newCellDict':newCellDict,'freshCOV':True}
+                # add indirectly computed uncertainties into the esd dict
+                sigDict.update(G2mv.ComputeDepESD(covMatrix,varyList))
+                G2stIO.PrintIndependentVars(parmDict,varyList,sigDict,pFile=printFile)
+                G2stMth.ApplyRBModels(parmDict,Phases,rigidbodyDict,True)
+                G2stIO.SetRigidBodyModels(parmDict,sigDict,rigidbodyDict,printFile)
+                G2stIO.SetPhaseData(parmDict,sigDict,Phases,rbIds,covData,restraintDict,printFile)
+                G2stIO.SetISOmodes(parmDict,sigDict,Phases,printFile)
+                G2stIO.SetHistogramPhaseData(parmDict,sigDict,Phases,Histograms,calcControls,
+                                             pFile=printFile,covMatrix=covMatrix,varyList=varyList)
+                G2stIO.SetHistogramData(parmDict,sigDict,Histograms,calcControls,pFile=printFile)
+                # check for variables outside their allowed range, reset and freeze them
+                frozen = dropOOBvars(varyList,parmDict,sigDict,Controls,parmFrozenList)
+                # covData['depSig'] = G2stIO.PhFrExtPOSig  # created in G2stIO.SetHistogramData, no longer used?
+                covData['depSigDict'] = {i:(parmDict[i],sigDict[i]) for i in parmDict if i in sigDict}
+                if len(frozen):
+                    if 'msg' in Rvals:
+                        Rvals['msg'] += '\n'
+                    else:
+                        Rvals['msg'] = ''
+                    msg = ('Warning: {} variable(s) refined outside limits and were frozen ({} total frozen)'
+                        .format(len(frozen),len(parmFrozenList))
+                        )
+                    G2fil.G2Print(msg)
+                    Rvals['msg'] += msg
+                elif len(parmFrozenList):
+                    if 'msg' in Rvals:
+                        Rvals['msg'] += '\n'
+                    else:
+                        Rvals['msg'] = ''
+                    msg = ('Note: a total of {} variable(s) are frozen due to refining outside limits'
+                        .format(len(parmFrozenList))
+                        )
+                    G2fil.G2Print('Note: ',msg)
+                    Rvals['msg'] += msg
             G2stIO.SetUsedHistogramsAndPhases(GPXfile,Histograms,Phases,rigidbodyDict,covData,parmFrozenList,makeBack)
             printFile.close()

trunk/GSASIIstrMath.py

@@ -3305 +3305 @@
         phPartialFP.close()
         
-        
     if 'C' in calcControls[hfx+'histType']:    
         shl = max(parmDict[hfx+'SH/L'],0.002)