moved bias calculation methods to histogram and implemented cyclic conditions

2026-09-10 22:25:31 +00:00 · 2018-10-06 12:30:19 +02:00
parent c8b8e29c9c
commit 05c795b83c
5 changed files with 122 additions and 58 deletions
--- a/src/cli.yml
+++ b/src/cli.yml
@@ -40,9 +40,9 @@ args:
        value_name: ITERATIONS
        takes_value: true
        required: false
-    - pbc:
-        long: pbc
-        help: Apply periodic conditions (Not implemented yet.)        
+    - cyclic:
+        long: cyclic
+        help: For periodic reaction coordinates. If this is set, the first and last coordinate bin will be assumed to be neighbors for the bias calculation.        
    - verbose:
        short: v
        long: verbose