Changeset 1279

Timestamp:

Apr 17, 2014 10:51:20 AM (8 years ago)

Author:

vondreele

Message:

add new sasd importers for q in nm-1
add copy models routine
fix Porod parms (missing Cutoff)

Location:

trunk

Files:

• GSASIIpwdGUI.py (modified) (3 diffs)
• imports/G2sad_xye.py (modified) (6 diffs)

trunk/GSASIIpwdGUI.py

@@ -2678 +2678 @@
                 'Schulz-Zimm':{'Volume':[0.05,False],'Mean':[1000.,False],'StdDev':[300.,False],},
                 'Unified':{'G':[100,False],'Rg':[100,False],'B':[1.e-4,False],'P':[4,False],'Cutoff':[1e-5,False],},
-                'Porod':{'B':[1.e-4,False],'P':[4,False]},
+                'Porod':{'B':[1.e-4,False],'P':[4,False],'Cutoff':[1e-5,False],},
                 'Monodisperse':{'Volume':[0.05,False],'Radius':[100,False],},   #OK for spheres
                 'Bragg':{'PkInt':[100,False],'PkPos':[0.2,False],
@@ -2689 +2689 @@
         
     def OnCopyModel(event):
-        print 'copy model'
-        print data
+        hst = G2frame.PatternTree.GetItemText(G2frame.PatternId)
+        histList = GetHistsLikeSelected(G2frame)
+        if not histList:
+            G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame)
+            return
+        copyList = []
+        dlg = G2gd.G2MultiChoiceDialog(
+            G2frame.dataFrame, 
+            'Copy models from\n'+hst[5:]+' to...',
+            'Copy models', histList)
+        try:
+            if dlg.ShowModal() == wx.ID_OK:
+                for i in dlg.GetSelections(): 
+                    copyList.append(histList[i])
+        finally:
+            dlg.Destroy()        
+        for item in copyList:
+            Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item)
+            G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Models'),
+                copy.deepcopy(data))
         
     def OnFitModel(event):
@@ -2902 +2920 @@
             PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
             if 'Powder' in PlotText:
-                G2plt.PlotPatterns(G2frame,plotType='SASD',newPlot=False)
+                G2plt.PlotPatterns(G2frame,plotType='SASD',newPlot=True)
             elif 'Size' in PlotText:
                 G2plt.PlotSASDSizeDist(G2frame)

trunk/imports/G2sad_xye.py

@@ -29 +29 @@
             extensionlist=('.xsad','.xdat'),
             strictExtension=False,
-            formatName = 'q step X-ray QIE data',
-            longFormatName = 'q stepped X-ray text data file in Q,I,E order; E optional'
+            formatName = 'q (A-1) step X-ray QIE data',
+            longFormatName = 'q (A-1) stepped X-ray text data file in Q,I,E order; E optional'
             )
 
@@ -77 +77 @@
                         f = float(data[1])
                         if f <= 0.0:
-                            y.append(0.0)
-                            w.append(1.0)
+                            del x[-1]
+                            continue
                         elif len(vals) > 2:
                             y.append(float(data[1]))
@@ -99 +99 @@
             self.instdict['type'] = 'LXC'
             x = np.array(x)
-            if np.any(x > 2.):         #q must be nm-1
-                x /= 10.
             self.smallangledata = [
                 x, # x-axis values q
@@ -122 +120 @@
             return False
 
+class txt_nmXRayReaderClass(G2IO.ImportSmallAngleData):
+    'Routines to import X-ray q SAXD data from a .xsad or .xdat file, q in nm-1'
+    def __init__(self):
+        super(self.__class__,self).__init__( # fancy way to self-reference
+            extensionlist=('.xsad','.xdat'),
+            strictExtension=False,
+            formatName = 'q (nm-1) step X-ray QIE data',
+            longFormatName = 'q (nm-1) stepped X-ray text data file in Q,I,E order; E optional'
+            )
+
+    # Validate the contents -- make sure we only have valid lines
+    def ContentsValidator(self, filepointer):
+        'Look through the file for expected types of lines in a valid q-step file'
+        Ndata = 0
+        for i,S in enumerate(filepointer):
+            vals = S.split()
+            if len(vals) >= 2:
+                try:
+                    data = [float(val) for val in vals]
+                    Ndata += 1
+                except ValueError:
+                    pass
+        if not Ndata:     
+            self.errors = 'No 2 or more column numeric data found'
+            return False
+        return True # no errors encountered
+
+    def Reader(self,filename,filepointer, ParentFrame=None, **unused):
+        print 'Read a q-step text file'
+        x = []
+        y = []
+        w = []
+        try:
+            wave = 1.5428   #Cuka default
+            Temperature = 300
+            Ndata = 0
+            for i,S in enumerate(filepointer):
+                if len(S) == 1:     #skip blank line
+                    continue
+                if '=' in S:
+                    self.comments.append(S[:-1])
+                    if 'wave' in S.split('=')[0].lower():
+                        try:
+                            wave = float(S.split('=')[1])
+                        except:
+                            pass
+                    continue
+                vals = S.split()
+                if len(vals) >= 2:
+                    try:
+                        data = [float(val) for val in vals]
+                        x.append(float(data[0])/10.)        #convert nm-1 to A-1
+                        f = float(data[1])
+                        if f <= 0.0:
+                            x.pop()
+                            continue
+                        elif len(vals) > 2:
+                            y.append(float(data[1]))
+                            w.append(1.0/float(data[2])**2)
+                        else:
+                            y.append(float(data[1]))
+                            w.append(1.0/float(data[1]))
+                    except ValueError:
+                        msg = 'Error in line '+str(i+1)
+                        print msg
+                        continue
+            N = len(x)
+            for S in self.comments:
+                if 'Temp' in S.split('=')[0]:
+                    try:
+                        Temperature = float(S.split('=')[1])
+                    except:
+                        pass
+            self.instdict['wave'] = wave
+            self.instdict['type'] = 'LXC'
+            x = np.array(x)
+            self.smallangledata = [
+                x, # x-axis values q
+                np.array(y), # small angle pattern intensities
+                np.array(w), # 1/sig(intensity)^2 values (weights)
+                np.zeros(N), # calc. intensities (zero)
+                np.zeros(N), # obs-calc profiles
+                ]
+            self.smallangleentry[0] = filename
+            self.smallangleentry[2] = 1 # xye file only has one bank
+            self.idstring = ospath.basename(filename)
+            # scan comments for temperature
+            self.Sample['Temperature'] = Temperature
+    
+            return True
+        except Exception as detail:
+            self.errors += '\n  '+str(detail)
+            print self.formatName+' read error:'+str(detail) # for testing
+            import traceback
+            traceback.print_exc(file=sys.stdout)
+            return False
+
 class txt_CWNeutronReaderClass(G2IO.ImportSmallAngleData):
     'Routines to import neutron CW q SAXD data from a .nsad or .ndat file'
@@ -128 +223 @@
             extensionlist=('.nsad','.ndat'),
             strictExtension=False,
-            formatName = 'q step neutron CW QIE data',
-            longFormatName = 'q stepped neutron CW text data file in Q,I,E order; E optional'
+            formatName = 'q (A-1) step neutron CW QIE data',
+            longFormatName = 'q (A-1) stepped neutron CW text data file in Q,I,E order; E optional'
             )
 
@@ -220 +315 @@
             traceback.print_exc(file=sys.stdout)
             return False
+
+class txt_nmCWNeutronReaderClass(G2IO.ImportSmallAngleData):
+    'Routines to import neutron CW q in nm-1 SAXD data from a .nsad or .ndat file'
+    def __init__(self):
+        super(self.__class__,self).__init__( # fancy way to self-reference
+            extensionlist=('.nsad','.ndat'),
+            strictExtension=False,
+            formatName = 'q (nm-1) step neutron CW QIE data',
+            longFormatName = 'q (nm-1) stepped neutron CW text data file in Q,I,E order; E optional'
+            )
+
+    # Validate the contents -- make sure we only have valid lines
+    def ContentsValidator(self, filepointer):
+        'Look through the file for expected types of lines in a valid q-step file'
+        Ndata = 0
+        for i,S in enumerate(filepointer):
+            vals = S.split()
+            if len(vals) >= 2:
+                try:
+                    data = [float(val) for val in vals]
+                    Ndata += 1
+                except ValueError:
+                    pass
+        if not Ndata:     
+            self.errors = 'No 2 or more column numeric data found'
+            return False
+        return True # no errors encountered
+
+    def Reader(self,filename,filepointer, ParentFrame=None, **unused):
+        print 'Read a q-step text file'
+        x = []
+        y = []
+        w = []
+        try:
+            wave = 1.5428   #Cuka default
+            Temperature = 300
+            Ndata = 0
+            for i,S in enumerate(filepointer):
+                if len(S) == 1:     #skip blank line
+                    continue
+                if '=' in S:
+                    self.comments.append(S[:-1])
+                    if 'wave' in S.split('=')[0].lower():
+                        try:
+                            wave = float(S.split('=')[1])
+                        except:
+                            pass
+                    continue
+                vals = S.split()
+                if len(vals) >= 2:
+                    try:
+                        data = [float(val) for val in vals]
+                        x.append(float(data[0])/10.)    #convert to A-1
+                        f = float(data[1])
+                        if f <= 0.0:
+                            y.append(0.0)
+                            w.append(1.0)
+                        elif len(vals) > 2:
+                            y.append(float(data[1]))
+                            w.append(1.0/float(data[2])**2)
+                        else:
+                            y.append(float(data[1]))
+                            w.append(1.0/float(data[1]))
+                    except ValueError:
+                        msg = 'Error in line '+str(i+1)
+                        print msg
+                        continue
+            N = len(x)
+            for S in self.comments:
+                if 'Temp' in S.split('=')[0]:
+                    try:
+                        Temperature = float(S.split('=')[1])
+                    except:
+                        pass
+            self.instdict['wave'] = wave
+            self.instdict['type'] = 'LNC'
+            x = np.array(x)
+            self.smallangledata = [
+                x, # x-axis values q
+                np.array(y), # small angle pattern intensities
+                np.array(w), # 1/sig(intensity)^2 values (weights)
+                np.zeros(N), # calc. intensities (zero)
+                np.zeros(N), # obs-calc profiles
+                ]
+            self.smallangleentry[0] = filename
+            self.smallangleentry[2] = 1 # xye file only has one bank
+            self.idstring = ospath.basename(filename)
+            # scan comments for temperature
+            self.Sample['Temperature'] = Temperature
+    
+            return True
+        except Exception as detail:
+            self.errors += '\n  '+str(detail)
+            print self.formatName+' read error:'+str(detail) # for testing
+            import traceback
+            traceback.print_exc(file=sys.stdout)
+            return False