public distro 2.1.0

pmsco/calculators/calculator.py

@@ -11,7 +11,7 @@ TestCalcInterface is provided for testing the PMSCO code quickly without calling
 
 @author Matthias Muntwiler
 
-@copyright (c) 2015-18 by Paul Scherrer Institut @n
+@copyright (c) 2015-19 by Paul Scherrer Institut @n
 Licensed under the Apache License, Version 2.0 (the "License"); @n
   you may not use this file except in compliance with the License.
   You may obtain a copy of the License at
@@ -56,11 +56,25 @@ class Calculator(object):
             @arg the first element is the name of the main ETPI or ETPAI result file to be further processed.
             @arg the second element is a dictionary that lists the names of all created data files with their category.
                  the dictionary key is the file name,
-                 the value is the file category (cluster, phase, etc.).
+                 the value is the file category (cluster, atomic, etc.).
         """
         return None, None
 
 
+class AtomicCalculator(Calculator):
+    """
+    abstract interface class to the atomic scattering calculation program.
+    """
+    pass
+
+
+class InternalAtomicCalculator(AtomicCalculator):
+    """
+    dummy atomic scattering class if scattering factors are calculated internally by the multiple scattering calculator.
+    """
+    pass
+
+
 class TestCalculator(Calculator):
     """
     interface class producing random data for testing the MSCO code without calling an external program.