Changeset 2130

Timestamp:

Jan 21, 2016 1:56:45 PM (6 years ago)

Author:

vondreele

Message:

fix refinement with excluded regions & correctly show reflection list & R values

Location:

trunk

Files:

• GSASIIpwdGUI.py (modified) (3 diffs)
• GSASIIstrMath.py (modified) (8 diffs)

trunk/GSASIIpwdGUI.py

@@ -3240 +3240 @@
 #                        G2frame.refTable[phaseName].SetCellBackgroundColour(r,7+im,wx.WHITE)
                 else:   #PWDR
-                    if float(G2frame.refTable[phaseName].GetCellValue(r,12+im+it)) < 0.:
-                        G2frame.refTable[phaseName].SetCellBackgroundColour(r,12+im+it,wx.RED)
+                    if float(G2frame.refTable[phaseName].GetCellValue(r,12+im+itof)) < 0.:
+                        G2frame.refTable[phaseName].SetCellBackgroundColour(r,12+im+itof,wx.RED)
+                    if float(G2frame.refTable[phaseName].GetCellValue(r,3+im)) < 0:
+                        G2frame.refTable[phaseName].SetCellBackgroundColour(r,8+im,wx.RED)
+                        
                                                   
         G2frame.RefList = phaseName
@@ -3248 +3251 @@
             Status.SetStatusText('abs(DF)/sig > 10 red; > 3 yellow; twin < 0 (user rejected) red; twin=0 (sp. gp. absent) red')
         else:
-            Status.SetStatusText('Prfo < 0. in red')
-        it = 0
+            Status.SetStatusText('Prfo < 0. in red; if excluded Fosq in red & mul < 0')
+        itof = 0
         if HKLF:
             im = data[1].get('Super',0)
         else:
             if 'T' in data[phaseName].get('Type',''):
-                it = 3
+                itof = 3
             im = data[phaseName].get('Super',0)
         # has this table already been displayed?
@@ -3263 +3266 @@
             G2frame.refTable[phaseName].SetMargins(0,0)
             G2frame.refTable[phaseName].AutoSizeColumns(False)
-            setBackgroundColors(im,it)
+            setBackgroundColors(im,itof)
         # raise the tab (needed for 1st use and from OnSelectPhase)
         for PageNum in range(G2frame.dataDisplay.GetPageCount()):

trunk/GSASIIstrMath.py

@@ -3102 +3102 @@
                     kRatio = parmDict[hfx+'I(L2)/I(L1)']
             x,y,w,yc,yb,yd = Histogram['Data']
+            xMask = ma.getmaskarray(x)
             xB = np.searchsorted(x,Limits[0])
             xF = np.searchsorted(x,Limits[1])
@@ -3124 +3125 @@
                 sumdFsq = 0.0
                 sumInt = 0.0
+                nExcl = 0
                 for refl in refDict['RefList']:
                     if 'C' in calcControls[hfx+'histType']:
@@ -3132 +3134 @@
                         iFin2 = iFin
                         if not iBeg+iFin:       #peak below low limit - skip peak
+                            continue
+                        if ma.all(xMask[iBeg:iFin]):    #peak entirely masked - skip peak
+                            refl[3+im] *= -1
+                            nExcl += 1
                             continue
                         elif not iBeg-iFin:     #peak above high limit - done
@@ -3153 +3159 @@
                         iBeg = max(xB,np.searchsorted(x,refl[5+im]-fmin))
                         iFin = max(xB,min(np.searchsorted(x,refl[5+im]+fmax),xF))
+                        if not iBeg+iFin:       #peak below low limit - skip peak
+                            continue
+                        if ma.all(xMask[iBeg:iFin]):    #peak entirely masked - skip peak
+                            refl[3+im] *= -1
+                            nExcl += 1
+                            continue
+                        elif not iBeg-iFin:     #peak above high limit - done
+                            break
                         if iBeg < iFin:
                             yp[iBeg:iFin] = refl[11+im]*refl[9+im]*G2pwd.getEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im],ma.getdata(x[iBeg:iFin]))  #>90% of time spent here
@@ -3170 +3184 @@
                     Histogram['Residuals'][phfx+'Rf^2'] = 100.
                 Histogram['Residuals'][phfx+'sumInt'] = sumInt
-                Histogram['Residuals'][phfx+'Nref'] = len(refDict['RefList'])
+                Histogram['Residuals'][phfx+'Nref'] = len(refDict['RefList'])-nExcl
                 Histogram['Residuals']['hId'] = hId
         elif 'HKLF' in histogram[:4]:
@@ -3376 +3390 @@
     bakType = calcControls[hfx+'bakType']
     dMdv = np.zeros(shape=(len(varylist),len(x)))
+    dMdv = ma.array(dMdv,mask=np.outer(np.ones(len(varylist)),ma.getmaskarray(x)))      #x is a MaskedArray!
     dMdb,dMddb,dMdpk = G2pwd.getBackgroundDerv(hfx,parmDict,bakType,calcControls[hfx+'histType'],x)
     if hfx+'Back;0' in varylist: # for now assume that Back;x vars to not appear in constraints
-        bBpos =varylist.index(hfx+'Back;0')
-        dMdv[bBpos:bBpos+len(dMdb)] = dMdb
+        bBpos = varylist.index(hfx+'Back;0')
+        dMdv[bBpos:bBpos+len(dMdb)] += dMdb
     names = [hfx+'DebyeA',hfx+'DebyeR',hfx+'DebyeU']
     for name in varylist:
@@ -3386 +3401 @@
             parm = name[:int(name.rindex(';'))]
             ip = names.index(parm)
-            dMdv[varylist.index(name)] = dMddb[3*id+ip]
+            dMdv[varylist.index(name)] += dMddb[3*id+ip]
     names = [hfx+'BkPkpos',hfx+'BkPkint',hfx+'BkPksig',hfx+'BkPkgam']
     for name in varylist:
@@ -3394 +3409 @@
             if parm in names:
                 ip = names.index(parm)
-                dMdv[varylist.index(name)] = dMdpk[4*id+ip]
+                dMdv[varylist.index(name)] += dMdpk[4*id+ip]
     cw = np.diff(x)
     cw = np.append(cw,cw[-1])