change fold setting to false for all converters. added fold setting t…

…o cp2k and ase converters.
ISISNeutronMuon · Mar 21, 2024 · b59b0ae · b59b0ae
1 parent 9b27a8c
commit b59b0ae
Show file tree

Hide file tree

Showing 4 changed files with 14 additions and 3 deletions.
diff --git a/MDANSE/Src/MDANSE/Framework/Converters/ASE.py b/MDANSE/Src/MDANSE/Framework/Converters/ASE.py
@@ -79,6 +79,10 @@ class ASE(Converter):
             "mini": 0,
         },
     )
+    settings["fold"] = (
+        "BooleanConfigurator",
+        {"default": False, "label": "Fold coordinates into box"},
+    )
     settings["output_file"] = (
         "OutputTrajectoryConfigurator",
         {
@@ -156,6 +160,8 @@ def run_step(self, index):
             realConf = PeriodicRealConfiguration(
                 self._trajectory.chemical_system, coords, unitCell
             )
+            if self._configuration["fold"]["value"]:
+                realConf.fold_coordinates()
         else:
             realConf = RealConfiguration(
                 self._trajectory.chemical_system,

diff --git a/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py b/MDANSE/Src/MDANSE/Framework/Converters/CP2K.py
@@ -140,6 +140,10 @@ class CP2K(Converter):
             "dependencies": {"input_file": "pos_file"},
         },
     )
+    settings["fold"] = (
+        "BooleanConfigurator",
+        {"default": False, "label": "Fold coordinates into box"},
+    )
     settings["output_file"] = (
         "OutputTrajectoryConfigurator",
         {
@@ -232,7 +236,8 @@ def run_step(self, index):
             self._trajectory.chemical_system, coords, unitcell, **variables
         )
 
-        realConf.fold_coordinates()
+        if self._configuration["fold"]["value"]:
+            realConf.fold_coordinates()
 
         self._trajectory.chemical_system.configuration = realConf
 

diff --git a/MDANSE/Src/MDANSE/Framework/Converters/DFTB.py b/MDANSE/Src/MDANSE/Framework/Converters/DFTB.py
@@ -54,7 +54,7 @@ class DFTB(Forcite):
     )
     settings["fold"] = (
         "BooleanConfigurator",
-        {"default": True, "label": "Fold coordinates in to box"},
+        {"default": False, "label": "Fold coordinates into box"},
     )
     settings["output_file"] = (
         "OutputTrajectoryConfigurator",

diff --git a/MDANSE/Src/MDANSE/Framework/Converters/Discover.py b/MDANSE/Src/MDANSE/Framework/Converters/Discover.py
@@ -275,7 +275,7 @@ class Discover(Converter):
     )
     settings["fold"] = (
         "BooleanConfigurator",
-        {"default": True, "label": "Fold coordinates into box"},
+        {"default": False, "label": "Fold coordinates into box"},
     )
     settings["output_file"] = (
         "OutputTrajectoryConfigurator",