Changeset 3026

Timestamp:

Aug 25, 2017 12:06:09 PM (6 years ago)

Author:

odonnell

Message:

add uiso setter

File:

• trunk/GSASIIscriptable.py (modified) (4 diffs)

trunk/GSASIIscriptable.py

@@ -378 +378 @@
 
 
-############################################
-############ CIF export helpers ############
-############################################
-## These functions are translated from
-## exports/G2export_CIF.py
-## They are used in G2Phase.export_CIF
-
-
-
 def make_empty_project(author=None, filename=None):
     """Creates an dictionary in the style of GSASIIscriptable, for an empty
@@ -1285 +1276 @@
             return self.data[self.cia+2:self.cia+8]
 
+    @uiso.setter
+    def uiso(self, value):
+        if self.adp_flag == 'I':
+            self.data[self.cia+1] = float(value)
+        else:
+            assert len(value) == 6
+            self.data[self.cia+2:self.cia+8] = [float(v) for v in value]
+
 
 class G2PwdrData(G2ObjectWrapper):
@@ -1709 +1708 @@
                 # self._WriteAtomsNuclear(fp, parmDict, sigDict)
             else:
-                raise Exception,"no export for "+str(self.data['General']['Type'])+" coordinates implemented"
+                raise Exception("no export for "+str(self.data['General']['Type'])+" coordinates implemented")
             # report cell contents
             cif.WriteComposition(fp, self.data, self.name, parmDict)
@@ -1907 +1906 @@
 # Command Line Interface #
 ##########################
+# Each of these takes an argparse.Namespace object as their argument,
+# representing the parsed command-line arguments for the relevant subcommand.
+# The argument specification for each is in the subcommands dictionary (see
+# below)