Changeset 4432

Timestamp:

May 25, 2020 11:07:21 AM (4 years ago)

Author:

vondreele

Message:

change ifConstraint flag in Transform to False
flag missing reflection list in RMCProfile setup
use Limits to bound PWDR sum routine - allows summing of unequal scans

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (9 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -3382 +3382 @@
         '''Allows user to supply scale factor(s) when summing data 
         '''
-        def __init__(self,parent,title,text,dataType,data,dataList):
+        def __init__(self,parent,title,text,dataType,data,dataList,Limits=None):
             wx.Dialog.__init__(self,parent,-1,title,size=(400,250),
                 pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER)
@@ -3394 +3394 @@
             self.selectVals = len(data)*[0.0,]
             self.dataList = dataList
+            self.Limits = Limits
             self.filterlist = range(len(self.dataList)) # list of the choice numbers that have been filtered (list of int indices)
             self.dataType = dataType
@@ -3533 +3534 @@
                 if scale:
                     x,y,w,yc,yb,yd = data   #numpy arrays!
+                    if self.Limits is not None:
+                        xMin = np.searchsorted(x,self.Limits[1][0])
+                        xMax = np.searchsorted(x,self.Limits[1][1])
+                        x = x[xMin:xMax]
+                        y = y[xMin:xMax]
+                        lenX = xMax-xMin
                     XY.append([x,scale*y])
                     v = 1./w
@@ -3540 +3547 @@
                                 '\nExpected:'+str(lenX)+
                                 '\nFound:   '+str(len(x))+'\nfor '+name)
-                            self.OnCancel(event)
+                            return
+#                            self.OnCancel(event)
                     else:
                         lenX = len(x)
@@ -3548 +3556 @@
                                 '\nExpected:'+str(Xminmax[0])+' '+str(Xminmax[1])+
                                 '\nFound:   '+str(x[0])+' '+str(x[-1])+'\nfor '+name)
-                            self.OnCancel(event)
+                            return
+#                            self.OnCancel(event)
                     else:
                         Xminmax = [x[0],x[-1]]
@@ -3598 +3607 @@
         TextList = []
         DataList = []
+        Limits = []
         Names = []
         Inst = None
@@ -3611 +3621 @@
                     if not Inst:
                         Inst = self.GPXtree.GetItemPyData(GetGPXtreeItemId(self,item, 'Instrument Parameters'))
+                    if not Limits:
+                        Limits = self.GPXtree.GetItemPyData(GetGPXtreeItemId(self,item, 'Limits'))
                 item, cookie = self.GPXtree.GetNextChild(self.root, cookie)
             if len(TextList) < 2:
@@ -3616 +3628 @@
                 return
             TextList.append('default_ave_name')                
-            dlg = self.SumDialog(self,'Sum/Average data',' Enter scale for each pattern to be summed/averaged','PWDR',TextList,DataList)
+            dlg = self.SumDialog(self,'Sum/Average data','''
+    Enter scale for each pattern to be summed/averaged
+    Limits for first pattern used sets range for the sum
+    All patterns used must extend over this range
+                ''','PWDR',
+                TextList,DataList,Limits)
             try:
                 if dlg.ShowModal() == wx.ID_OK:
@@ -3683 +3700 @@
                 return
             TextList.append('default_sum_name')                
-            dlg = self.SumDialog(self,'Sum data',' Enter scale for each image to be summed','IMG',TextList,DataList)
+            dlg = self.SumDialog(self,'Sum data',' Enter scale for each image to be summed','IMG',
+                TextList,DataList)
             try:
                 if dlg.ShowModal() == wx.ID_OK:

trunk/GSASIIphsGUI.py

@@ -324 +324 @@
         if ifMag:
             self.BNSlatt = BNSlatt
-        self.ifConstr = True
+        self.ifConstr = False
         self.Mtrans = False
         self.kvec = [0.,0.,0.]
@@ -5375 +5375 @@
                     RMC6f,reset = G2pwd.MakeRMC6f(PWDdata,pName,data,RMCPdict)
                     print(RMC6f+ ' written')
-                print(G2pwd.MakeRMCPdat(PWDdata,pName,data,RMCPdict)+ ' written')
+                fname = G2pwd.MakeRMCPdat(PWDdata,pName,data,RMCPdict)
+                if 'Error' in fname:
+                    print(fname)
+                    wx.MessageDialog(G2frame,fname,'Missing reflection list',wx.OK).ShowModal()
+                    G2frame.dataWindow.FRMCDataEdit.Enable(G2G.wxID_RUNRMC,False)
+                    return
+                print(fname+ ' written')
                 print('RMCProfile file build completed')
                 RMCPdict['ReStart'] = [False,False]

trunk/GSASIIpwd.py

@@ -2342 +2342 @@
     BraggWt = RMCPdict['histogram'][1]
     inst = PWDdata['Instrument Parameters'][0]
-    refList = PWDdata['Reflection Lists'][Name]['RefList']
+    try:
+        refList = PWDdata['Reflection Lists'][Name]['RefList']
+    except KeyError:
+        return 'Error - missing reflection list; you must do Refine first'
     dMin = refList[-1][4]
     gsasType = 'xray2'