Added XY-periodic boundary condition

HSU-HPC · Nov 27, 2024 · f3fe587 · f3fe587
1 parent 708d9e0
commit f3fe587
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diff --git a/...pointSimpleMD_10000_periodic_0.checkpoint → ...ntSimpleMD_10000_XY-periodic_0.checkpoint b/...pointSimpleMD_10000_periodic_0.checkpoint → ...ntSimpleMD_10000_XY-periodic_0.checkpoint
diff --git a/tools/mamico-cfg-src/assets/configuration_template.json b/tools/mamico-cfg-src/assets/configuration_template.json
@@ -113,6 +113,9 @@
         "selected": true,
         "value": "reflecting"
       },
+      {
+        "value": "XY-periodic"
+      },
       {
         "value": "periodic"
       }

diff --git a/tools/mamico-cfg-src/generators/boundary.py b/tools/mamico-cfg-src/generators/boundary.py
@@ -11,6 +11,11 @@ def apply(partial_xml, get_config_value) -> None:
         boundary_condition_xml = """
 <particle-insertion type="none" />
     <boundary-force type="none" west="no" east="no" north="no" south="no" bottom="no" top="no" density="0.81" temperature="1.1"/>
+""".strip()
+    elif boundary_condition == "XY-periodic":
+        boundary_condition_xml = """
+<particle-insertion type="none" />
+    <boundary-force type="zhou-boundary-force" west="no" east="no" north="no" south="no" bottom="yes" top="yes" density="0.81" temperature="1.1" />
 """.strip()
     else:
         raise ValueError(f'Invalid boundary condition "boundary_condition"')