Changeset 4953 for trunk/GSASIIpwd.py

Timestamp:

Jun 12, 2021 8:55:09 PM (2 years ago)

Author:

toby

Message:

fix fullrmc rmax bug

File:

• trunk/GSASIIpwd.py (modified) (3 diffs)

trunk/GSASIIpwd.py

@@ -3017 +3017 @@
 # otherwise build it 
 ENGINE = Engine(path=None)
-Ebc = ENGINE.boundaryConditions
 if not ENGINE.is_engine(engineFileName) or FRESH_START:
     ## create structure
@@ -3025 +3024 @@
                                  unitcellBC = cell,
                                  supercell  = supercell)
+    Ebc = ENGINE.boundaryConditions
     rmax = min( [Ebc.get_a(), Ebc.get_b(), Ebc.get_c()] ) /2.
 '''    
@@ -3104 +3104 @@
 else:
     ENGINE = ENGINE.load(path=engineFileName)
+    Ebc = ENGINE.boundaryConditions
     rmax = min( [Ebc.get_a(), Ebc.get_b(), Ebc.get_c()] ) /2.