Changeset 4839 for trunk

Timestamp:

Mar 4, 2021 12:42:09 PM (4 years ago)

Author:

vondreele

Message:

change formatting for scale/phase fraction in G2ddataGUI & G2strIO now 'g' format
fix array problem in G2math/findOffset
missed a DrawAtomsReplaceByID reference to G2mth
add progress bar to Map eaks move peaks & remove the BusyCursor? in OnPeaksUnique?

Location:

trunk

Files:

• GSASIIddataGUI.py (modified) (1 diff)
• GSASIImath.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIstrIO.py (modified) (4 diffs)

trunk/GSASIIddataGUI.py ¶

@@ -123 +123 @@
         scaleSizer.Add(scaleRef,0,WACV|wx.LEFT,5)
         scaleVal = G2G.ValidatedTxtCtrl(DData,UseList[G2frame.hist]['Scale'],0,
-            xmin=0.,nDig=(10,4),typeHint=float,OnLeave=onChangeFraction)
+            xmin=0.,nDig=(10,4,'g'),typeHint=float,OnLeave=onChangeFraction)
         scaleSizer.Add(scaleVal,0,WACV)
         if 'PWDR' in G2frame.hist and generalData['Type'] != 'magnetic':

trunk/GSASIImath.py ¶

@@ -3629 +3629 @@
         return [0,0,0]    
     hklShape = Fhkl.shape
-    hklHalf = np.array(hklShape)/2
+    hklHalf = np.array(hklShape)//2
     sortHKL = np.argsort(Fhkl.flatten())
     Fdict = {}
@@ -3668 +3668 @@
     Dphi = np.array(Dphi)
     steps = np.array(hklShape)
-    X,Y,Z = np.mgrid[0:1:1./steps[0],0:1:1./steps[1],0:1:1./steps[2]]
+    X,Y,Z = np.meshgrid(np.linspace(0,1,steps[0]),np.linspace(0,1,steps[1]),np.linspace(0,1,steps[2]))
     XYZ = np.array(list(zip(X.flatten(),Y.flatten(),Z.flatten())))
     Dang = (np.dot(XYZ,DH.T)+.5)%1.-Dphi

trunk/GSASIIphsGUI.py ¶

@@ -3235 +3235 @@
                                 atomData[r][c] = parms
                         if 'Atoms' in data['Drawing']:
-                            DrawAtomsReplaceByID(data,ui+6,atomData[r],ID)
+                            G2mth.DrawAtomsReplaceByID(data,ui+6,atomData[r],ID)
                     wx.CallAfter(Paint)
                     
@@ -12360 +12360 @@
             peakMax = np.amax(mapPeaks.T[0])
             Ind = getAtomSelections(MapPeaks)
+            pgbar = wx.ProgressDialog('Move peaks','Map peak no. 0 processed',len(Ind)+1, 
+                style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE)
             for ind in Ind:
                 mag,x,y,z = mapPeaks[ind][:4]
                 AtomAdd(x,y,z,'H',Name='M '+'%d'%(int(100*mag/peakMax)))
+                pgbar.Update(ind,'Map peak no. %d processed'%ind)
+            pgbar.Destroy()
             G2plt.PlotStructure(G2frame,data)
     
@@ -12490 +12494 @@
                     dlg.Destroy()
                     return
-                wx.BeginBusyCursor()
                 pgbar = wx.ProgressDialog('Unique peaks','Map peak no. 0 processed',len(Ind)+1, 
                     style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE)
 
-                try:
-                    Ind = G2mth.PeaksUnique(data,Ind,sel,pgbar)
-                    print (' No. unique peaks: %d Unique peak fraction: %.3f'%(len(Ind),float(len(Ind))/len(mapPeaks)))
-                    tbl = MapPeaks.GetTable().data
-                    tbl[:] = [t for i,t in enumerate(tbl) if i in Ind] + [
-                        t for i,t in enumerate(tbl) if i not in Ind]         
-                    for r in range(MapPeaks.GetNumberRows()):
-                        if r < len(Ind):
-                            MapPeaks.SelectRow(r,addToSelected=True)
-                        else:
-                            MapPeaks.DeselectRow(r)
-                finally:
-                    wx.EndBusyCursor()
+                Ind = G2mth.PeaksUnique(data,Ind,sel,pgbar)
+                print (' No. unique peaks: %d Unique peak fraction: %.3f'%(len(Ind),float(len(Ind))/len(mapPeaks)))
+                tbl = MapPeaks.GetTable().data
+                tbl[:] = [t for i,t in enumerate(tbl) if i in Ind] + [
+                    t for i,t in enumerate(tbl) if i not in Ind]         
+                for r in range(MapPeaks.GetNumberRows()):
+                    if r < len(Ind):
+                        MapPeaks.SelectRow(r,addToSelected=True)
+                    else:
+                        MapPeaks.DeselectRow(r)
                 MapPeaks.ForceRefresh()
                 G2plt.PlotStructure(G2frame,data)

trunk/GSASIIstrIO.py ¶

@@ -2596 +2596 @@
                         pFile.write(' Perform LeBail extraction\n')                     
                     else:
-                        pFile.write(' Phase fraction  : %10.4f Refine? %s\n'%(hapData['Scale'][0],hapData['Scale'][1]))
+                        pFile.write(' Phase fraction  : %10.4g Refine? %s\n'%(hapData['Scale'][0],hapData['Scale'][1]))
                         pFile.write(' Extinction coeff: %10.4f Refine? %s\n'%(hapData['Extinction'][0],hapData['Extinction'][1]))
                         if hapData['Pref.Ori.'][0] == 'MD':
@@ -2752 +2752 @@
                     pFile.write('\n Phase: %s in histogram: %s\n'%(phase,histogram))
                     pFile.write(135*'='+'\n')
-                    pFile.write(' Scale factor     : %10.4f Refine? %s\n'%(hapData['Scale'][0],hapData['Scale'][1]))
+                    pFile.write(' Scale factor     : %10.4g Refine? %s\n'%(hapData['Scale'][0],hapData['Scale'][1]))
                     if extType != 'None':
                         pFile.write(' Extinction  Type: %15s approx: %10s\n'%(extType,extApprox))
@@ -3106 +3106 @@
                             wtFr = hapData['Scale'][0]*General['Mass']/wtFrSum[hId]
                             sigwtFr = PhFrExtPOSig[pfx+'Scale']*wtFr/hapData['Scale'][0]
-                            pFile.write(' Phase fraction  : %10.5f, sig %10.5f Weight fraction  : %8.5f, sig %10.5f\n'%
+                            pFile.write(' Phase fraction  : %10.5g, sig %10.5g Weight fraction  : %8.5f, sig %10.5f\n'%
                                 (hapData['Scale'][0],PhFrExtPOSig[pfx+'Scale'],wtFr,sigwtFr))
                         if pfx+'Extinction' in PhFrExtPOSig:
@@ -3135 +3135 @@
                     pFile.write(' HKLF histogram weight factor = %.3f\n'%(Histogram['wtFactor']))
                     if pfx+'Scale' in ScalExtSig:
-                        pFile.write(' Scale factor : %10.4f, sig %10.4f\n'%(hapData['Scale'][0],ScalExtSig[pfx+'Scale']))
+                        pFile.write(' Scale factor : %10.4g, sig %10.4g\n'%(hapData['Scale'][0],ScalExtSig[pfx+'Scale']))
                     if hapData['Extinction'][0] != 'None':
                         PrintExtAndSig(pfx,hapData['Extinction'],ScalExtSig)