Changeset 2996 for branch

Timestamp:

Aug 11, 2017 12:16:08 PM (6 years ago)

Author:

odonnell

Message:

fixed background fitting, made GSASIIpath printing optional

Location:

branch/2frame

Files:

• GSASIIpath.py (modified) (5 diffs)
• GSASIIscriptable.py (modified) (8 diffs)

branch/2frame/GSASIIpath.py

@@ -665 +665 @@
 
 BinaryPathLoaded = False
-def SetBinaryPath():
+def SetBinaryPath(printInfo=True):
     '''
     Add location of GSAS-II shared libraries (binaries: .so or .pyd files) to path
@@ -710 +710 @@
     if binpath:                                            # were GSAS-II binaries found
         sys.path.insert(0,binpath)
-        print('GSAS-II binary directory: {}'.format(binpath))
+        if printInfo:
+            print('GSAS-II binary directory: {}'.format(binpath))
         BinaryPathLoaded = True
     else:                                                  # try loading them 
-        print('Attempting to download GSAS-II binary files...')
+        if printInfo:
+            print('Attempting to download GSAS-II binary files...')
         try:
             binpath = DownloadG2Binaries(g2home)
         except AttributeError:   # this happens when building in Read The Docs
-            print('Problem with download')
+            if printInfo:
+                print('Problem with download')
         if binpath and TestSPG(binpath):
-            print('GSAS-II binary directory: {}'.format(binpath))
+            if printInfo:
+                print('GSAS-II binary directory: {}'.format(binpath))
             sys.path.insert(0,binpath)
             BinaryPathLoaded = True
@@ -754 +758 @@
                 if TestSPG(fpth):
                     sys.path.insert(0,binpath)
-                    print('\n'+75*'*')
-                    print('  Warning. Using an old-style GSAS-II binary library. This is unexpected')
-                    print('  and will break in future GSAS-II versions. Please contact toby@anl.gov')
-                    print('  so we can learn what is not working on your installation.')
-                    print('GSAS-II binary directory: {}'.format(binpath))
-                    print(75*'*')
+                    if printInfo:
+                        print('\n'+75*'*')
+                        print('  Warning. Using an old-style GSAS-II binary library. This is unexpected')
+                        print('  and will break in future GSAS-II versions. Please contact toby@anl.gov')
+                        print('  so we can learn what is not working on your installation.')
+                        print('GSAS-II binary directory: {}'.format(binpath))
+                        print(75*'*')
                     break
             else:
@@ -765 +770 @@
             #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
             #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-                print(75*'*')
-                print('Use of GSAS-II binary directory {} failed!'.format(binpath))
-                print(75*'*')
+                if printInfo:
+                    print(75*'*')
+                    print('Use of GSAS-II binary directory {} failed!'.format(binpath))
+                    print(75*'*')
                 raise Exception,"**** ERROR GSAS-II binary libraries not found, GSAS-II cannot run ****"
 
@@ -783 +789 @@
         import inspect
         vals = [True for i in inspect.getmembers(config) if '__' not in i[0]]
-        print str(len(vals))+' values read from config file '+os.path.abspath(config.__file__)
+        if printInfo:
+            print str(len(vals))+' values read from config file '+os.path.abspath(config.__file__)
     except ImportError:
         configDict = {'Clip_on':True}
     except Exception as err:
-        print("Error importing config.py file: "+str(err))
+        if printInfo:
+            print("Error importing config.py file: "+str(err))
         configDict = {'Clip_on':True}
 

branch/2frame/GSASIIscriptable.py

@@ -34 +34 @@
 
 import GSASIIpath
-GSASIIpath.SetBinaryPath() # would rather have this in __name__ == '__main__' stanza
+GSASIIpath.SetBinaryPath(False) # would rather have this in __name__ == '__main__' stanza
 import GSASIIIO as G2IO
 import GSASIIfiles as G2fil
@@ -1162 +1162 @@
         return self['data'][0]['ranId']
 
+    @property
+    def residuals(self):
+        data = self['data'][0]
+        return {key: data[key]
+                for key in ['R', 'Rb', 'wR', 'wRb', 'wRmin']}
+
     def fit_fixed_points(self):
         """Attempts to apply a background fit to the fixed points currently specified."""
@@ -1199 +1205 @@
 
         # Some simple lookups
+        controls = self.proj['Controls']['data']
         inst, inst2 = self['Instrument Parameters']
         pwddata = self['data'][1]
@@ -1215 +1222 @@
 
         # Do the fit
-        # TODO get controls from root
         data = np.array([xdata, ydata, W, Z, Z, Z])
         G2pwd.DoPeakFit('LSQ', [], bgrnd, limits, inst, inst2, data,
-                        bakVary, controls={})
+                        prevVaryList=bakVary, controls=controls)
 
         # Post-fit
@@ -1236 +1242 @@
         return self['data'][1][3]
 
-    def plot(self, Yobs=True, Ycalc=True, Background=True):
+    def plot(self, Yobs=True, Ycalc=True, Background=True, Residual=True):
         if plt:
             data = self['data'][1]
@@ -1245 +1251 @@
             if Background:
                 plt.plot(data[0], data[4], label='Background')
+            if Residual:
+                plt.plot(data[0], data[5], label="Residual")
 
     def set_refinements(self, refs):
@@ -1310 +1318 @@
         # are added
         if do_fit_fixed_points:
+            # Background won't be fit if refinement flag not set
+            orig = self['Background'][0][1]
+            self['Background'][0][1] = True
             self.fit_fixed_points()
+            # Restore the previous value
+            self['Background'][0][1] = orig
 
     def clear_refinements(self, refs):
@@ -1354 +1367 @@
     def is_valid_refinement_key(key):
         valid_keys = ["Cell", "Atoms", "LeBail"]
+        return key in valid_keys
+
+    @staticmethod
+    def is_valid_HAP_refinement_key(key):
+        valid_keys = ["Babinet", "Extinction", "HStrain", "Mustrain",
+                      "Pref.Ori.", "Show", "Size", "Use", "Scale"]
         return key in valid_keys