Changeset 4892

Timestamp:

Apr 24, 2021 12:49:41 PM (6 months ago)

Author:

toby

Message:

missed inage change; FPA: as per Cline, 5 line (4 w/mono) now default; rename tails width; tube-tails only w/o mono; max window height=850

Location:

trunk

Files:

• GSASIIIO.py (modified) (2 diffs)
• GSASIIfpaGUI.py (modified) (16 diffs)

trunk/GSASIIIO.py

@@ -314 +314 @@
     Imax = np.amax(Image)
     if G2frame.imageDefault:
-        Data = copy.copy(G2frame.imageDefault)
+        Data.update(copy.deepcopy(G2frame.imageDefault))
         Data['showLines'] = True
         Data['ring'] = []
@@ -762 +762 @@
                 Data = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,Id,'Image Controls'))
                 if Data['setDefault']:
-                    G2frame.imageDefault = Data                
+                    G2frame.imageDefault = Data
+                    G2frame.imageDefault['setDefault'] = False
+                    if 'formatName' in G2frame.imageDefault: del G2frame.imageDefault['formatName']
         if LastSavedUsing:
             print('GPX load successful. Last saved with GSAS-II revision '+LastSavedUsing)

trunk/GSASIIfpaGUI.py

@@ -20 +20 @@
 import os.path
 import numpy as np
+import copy
 
 import wx
@@ -38 +39 @@
 '''
 
-parmDict = {'numWave':2}
+parmDict = {}
 '''Parameter dict used for reading Topas-style values. These are 
 converted to SI units and placed into :data:`NISTparms`
@@ -60 +61 @@
     ('sample_thickness', 1., 'Depth of sample (mm)'),
     ('convolution_steps', 8, 'Number of Fourier-space bins per two-theta step'),
-    ('tube-tails_width', 0.04,'Tube filament width, in projection at takeoff angle (mm)'),
+    ('source_width', 0.04,'Tube filament width, in projection at takeoff angle (mm)'),
     ('tube-tails_L-tail', -1.,'Left-side tube tails width, in projection (mm)'),    
     ('tube-tails_R-tail', 1.,'Right-side tube tails width, in projection (mm)'),
@@ -112 +113 @@
     parmDict['int'] = {i:v for i,v in enumerate((0.653817, 0.346183))}
     parmDict['lwidth'] = {i:v for i,v in enumerate((0.501844,0.626579))}
-SetCu2Wave() # use these as default
-
+
+def SetCu5Wave():
+    '''Set the parameters to the five-line (4 for incident beam mono) 
+    Cu K alpha spectrum
+    '''
+    parmDict['wave'] = {i:v for i,v in enumerate((1.534753,1.540596,1.541058,1.54441,1.544721))}
+    parmDict['int'] = {i:v for i,v in enumerate((0.0159, 0.5791, 0.0762, 0.2417, 0.0871))}
+    parmDict['lwidth'] = {i:v for i,v in enumerate((3.6854, 0.437, 0.6, 0.52, 0.62))}
+
+def SetMonoWave():
+    '''Eliminates the short-wavelength line from the five-line Cu K 
+    alpha spectrum when incident beam mono; resets it to 5 if no mono
+    '''
+    if IBmono and len(parmDict['wave']) == 5:
+        for key in 'wave','int','lwidth':
+            if 0 in parmDict[key]: del parmDict[key][0]
+    if (not IBmono) and len(parmDict['wave']) == 4:
+        SetCu5Wave()
+    
+#SetCu2Wave() # use these as default
+SetCu5Wave() # use these as default
+SetMonoWave()
 
 def FillParmSizer():
@@ -122 +143 @@
     prmSizer = prmPnl.GetSizer()
     prmSizer.Clear(True)
+    if IBmono:
+        itemList = [i for i in BraggBrentanoParms if not i[0].startswith('tube-tails')]
+    else:
+        itemList = copy.deepcopy(BraggBrentanoParms)
     if DetMode == 'BBpoint':
-        itemList = BraggBrentanoParms+BBPointDetector
+        itemList += BBPointDetector
     elif DetMode == 'BBPSD':
-        itemList = BraggBrentanoParms+BBPSDDetector
+        itemList += BBPSDDetector
     else:
         raise Exception('Unknown DetMode in FillParmSizer: '+DetMode)
     if IBmono:
-         itemList += IBmonoParms    
+        itemList += IBmonoParms    
     text = wx.StaticText(prmPnl,wx.ID_ANY,'label',style=wx.ALIGN_CENTER,
                 size=(170,-1)) # make just a bit bigger than largest item in column
@@ -172 +197 @@
         FPdlg.Destroy()
     def _onAddWave(event):
-        parmDict['numWave'] += 1 
+        newkey = max(parmDict['wave'].keys())+1
+        for key,defVal in zip(
+            ('wave','int','lwidth'),
+            (0.0,   1.0,   0.1),
+            ):
+            parmDict[key][newkey] = defVal
         wx.CallAfter(MakeTopasFPASizer,G2frame,FPdlg,SetButtonStatus)
     def _onRemWave(event):
-        parmDict['numWave'] -= 1 
+        lastkey = max(parmDict['wave'].keys())
+        for key in ('wave','int','lwidth'):
+            if lastkey in parmDict[key]:
+                del parmDict[key][lastkey]
         wx.CallAfter(MakeTopasFPASizer,G2frame,FPdlg,SetButtonStatus)
     def _onSetCu5Wave(event):
-        parmDict['wave'] = {i:v for i,v in enumerate((1.534753,1.540596,1.541058,1.54441,1.544721))}
-        parmDict['int'] = {i:v for i,v in enumerate((0.0159, 0.5791, 0.0762, 0.2417, 0.0871))}
-        parmDict['lwidth'] = {i:v for i,v in enumerate((3.6854, 0.437, 0.6, 0.52, 0.62))}
-        parmDict['numWave'] = 5
+        SetCu5Wave()
+        SetMonoWave()
         wx.CallAfter(MakeTopasFPASizer,G2frame,FPdlg,SetButtonStatus)
     def _onSetCu2Wave(event):
         SetCu2Wave()
-        parmDict['numWave'] = 2
         wx.CallAfter(MakeTopasFPASizer,G2frame,FPdlg,SetButtonStatus)
     def _onSetDetBtn(event):
@@ -198 +228 @@
         global IBmono
         IBmono = not monoBtn1.GetValue()
-        wx.CallAfter(FillParmSizer)
+        SetMonoWave()
+        #wx.CallAfter(FillParmSizer)
+        wx.CallAfter(MakeTopasFPASizer,G2frame,FPdlg,SetButtonStatus)
     def PlotTopasFPA(event):
         XferFPAsettings(parmDict)
@@ -236 +268 @@
 
     if FPdlg.GetSizer(): FPdlg.GetSizer().Clear(True)
-    numWave = parmDict['numWave']    
     MainSizer = wx.BoxSizer(wx.VERTICAL)
     MainSizer.Add((-1,5))
-    waveSizer = wx.FlexGridSizer(cols=numWave+1,hgap=3,vgap=5)
+    waveSizer = wx.FlexGridSizer(cols=len(parmDict['wave'])+1,hgap=3,vgap=5)
     for lbl,prm,defVal in zip(
             (u'Wavelength (\u212b)','Rel. Intensity',u'Lorentz Width\n(\u212b/1000)'),
@@ -249 +280 @@
         waveSizer.Add(text,0,wx.EXPAND)
         if prm not in parmDict: parmDict[prm] = {}
-        for i in range(numWave):
+        for i in parmDict['wave'].keys():
             if i not in parmDict[prm]: parmDict[prm][i] = defVal
             ctrl = G2G.ValidatedTxtCtrl(FPdlg,parmDict[prm],i,size=(90,-1))
@@ -334 +365 @@
     px,py = prmSizer.GetSize()
     dx,dy = FPdlg.GetSize()
-    FPdlg.SetMinSize((dx,dy+200)) # leave a min of 200 points for scroll panel    
+    FPdlg.SetMinSize((dx,dy+200)) # leave a min of 200 points for scroll panel
+    FPdlg.SetMaxSize((max(dx,700),850)) 
     FPdlg.SetSize((max(dx,px+20),min(750,dy+py+30))) # 20 for scroll bar, 30 for a bit of room at bottom
     
@@ -345 +377 @@
     :returns: a nested dict with global parameters and those for each convolution
     '''
-    wavenums = range(InpParms['numWave'])
-    source_wavelengths_m = 1.e-10 * np.array([InpParms['wave'][i] for i in wavenums])
-    la = [InpParms['int'][i] for i in wavenums]
+    # cleanup old stuff
+    for key in "tube_tails","absorption","si_psd","displacement","receiver_slit":
+        if key in NISTparms:
+            del NISTparms[key]
+    
+    keys = list(InpParms['wave'].keys())
+    source_wavelengths_m = 1.e-10 * np.array([InpParms['wave'][i] for i in keys])
+    la = [InpParms['int'][i] for i in keys]
     source_intensities = np.array(la)/max(la)
-    source_lor_widths_m = 1.e-10 * 1.e-3 * np.array([InpParms['lwidth'][i] for i in wavenums])
-    source_gauss_widths_m = 1.e-10 * 1.e-3 * np.array([0.001 for i in wavenums])
+    source_lor_widths_m = 1.e-10 * 1.e-3 * np.array([InpParms['lwidth'][i] for i in keys])
+    source_gauss_widths_m = 1.e-10 * 1.e-3 * np.array([0.001 for i in keys])
     
     NISTparms["emission"] = {'emiss_wavelengths' : source_wavelengths_m,
@@ -364 +401 @@
         for i in  ('passband_mistune','passband_shoulder','two_theta_mono'):
             NISTparms["emission"][i] = InpParms[i]
+    elif InpParms.get('source_width', 0) > 0 and InpParms.get(
+            'tube-tails_rel-I',0) > 0:
+        NISTparms["tube_tails"] = {
+            'main_width' : 1e-3 * InpParms.get('source_width', 0.),
+            'tail_left' : -1e-3 * InpParms.get('tube-tails_L-tail',0.),
+            'tail_right' : 1e-3 * InpParms.get('tube-tails_R-tail',0.),
+            'tail_intens' : InpParms.get('tube-tails_rel-I',0.),}
     
     if InpParms['filament_length'] == InpParms['receiving_slit_length']: # workaround: 
@@ -380 +424 @@
             'sample_thickness': 1e-3 * InpParms['sample_thickness'],
             }
-    elif "absorption" in NISTparms:
-        del NISTparms["absorption"]
 
     if InpParms.get('lpsd_equitorial_divergence',0) > 0 and InpParms.get(
-            'lpsd_th2_angular_range',0) > 0:
+            'lpsd_th2_angular_range',0) > 0 and DetMode == 'BBPSD':
         PSDdetector_length_mm=np.arcsin(np.pi*InpParms['lpsd_th2_angular_range']/180.
                                             )*InpParms['Rs'] # mm
@@ -391 +433 @@
             'si_psd_window_bounds': (0.,PSDdetector_length_mm/1000.)
             }
-    elif "si_psd" in NISTparms:
-        del NISTparms["si_psd"]
-        
+
     if InpParms.get('Specimen_Displacement'):
         NISTparms["displacement"] = {'specimen_displacement': 1e-3 * InpParms['Specimen_Displacement']}
-    elif "displacement" in NISTparms:
-        del NISTparms["displacement"]
 
     if InpParms.get('receiving_slit_width'):
         NISTparms["receiver_slit"] = {'slit_width':1e-3*InpParms['receiving_slit_width']}
-    elif "receiver_slit" in NISTparms:
-        del NISTparms["receiver_slit"]
-
-    if InpParms.get('tube-tails_width', 0) > 0 and InpParms.get(
-            'tube-tails_rel-I',0) > 0:
-        NISTparms["tube_tails"] = {
-            'main_width' : 1e-3 * InpParms.get('tube-tails_width', 0.),
-            'tail_left' : -1e-3 * InpParms.get('tube-tails_L-tail',0.),
-            'tail_right' : 1e-3 * InpParms.get('tube-tails_R-tail',0.),
-            'tail_intens' : InpParms.get('tube-tails_rel-I',0.),}
-    elif "tube_tails" in NISTparms:
-        del NISTparms["tube_tails"]
 
     # set Global parameters
@@ -422 +448 @@
         'oversampling' : InpParms['convolution_steps'],
         }
+
 def setupFPAcalc():
     '''Create a peak profile object using the NIST XRD Fundamental 
@@ -707 +734 @@
             ('maxTT',123.,'Location of last peak in 2theta (deg)'),
             ('step',0.01,'Pattern step size (deg 2theta)'),
-            ('npeaks',13.,'Number of peaks'),
+            ('npeaks',13,'Number of peaks'),
             ('calcwid',2.,'Range to compute each peak (deg 2theta)'),
             ):