Changeset 2996 for branch/2frame/GSASIIscriptable.py

Timestamp:

Aug 11, 2017 12:16:08 PM (5 years ago)

Author:

odonnell

Message:

fixed background fitting, made GSASIIpath printing optional

File:

• branch/2frame/GSASIIscriptable.py (modified) (8 diffs)

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