Updated so we can see ovito-computed properties

solidsgroup · Nov 21, 2023 · d7f3f9c · d7f3f9c
1 parent 7f77837
commit d7f3f9c
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Showing 2 changed files with 28 additions and 35 deletions.
diff --git a/bleMD/__init__.py b/bleMD/__init__.py
@@ -40,31 +40,43 @@
 def startOvito():
     filename = bpy.context.scene.bleMD_props.lammpsfile
     interp = bpy.context.scene.bleMD_props.lammps_frame_stride
+    scene = bpy.context.scene
+    mytool = scene.bleMD_props
 
 
+    #
+    # Load the file
+    #
     from ovito.io import import_file
     pipeline = import_file(filename, sort_particles=True)
 
 
+    #
+    # Execute User's Ovito Python script if applicable
+    #
     if "Ovito" in bpy.data.texts.keys():
         exec(bpy.data.texts['Ovito'].as_string())
 
-    #from ovito.modifiers import UnwrapTrajectoriesModifier
-    #from ovito.modifiers import WrapPeriodicImagesModifier
-
-    # Load pipeline from ovito
-
-    # Check if checkboxes are ticked in the panel
-    # If so, apply the appropriate modifier to the ovito
-    # pipeline
-    #if bpy.context.scene.bleMD_props.ovito_wrap_periodic_images:
-    #    pipeline.modifiers.append(WrapPeriodicImagesModifier())
-    #if bpy.context.scene.bleMD_props.ovito_unwrap_trajectories:
-    #    pipeline.modifiers.append(UnwrapTrajectoriesModifier())
-
-    # Note the number of timestep dumps
+    #
+    # Adjust number of frames 
+    #
     nframes = pipeline.source.num_frames
-    bpy.context.scene.bleMD_props.number_of_lammps_frames = nframes
+    mytool.number_of_lammps_frames = nframes
+    bpy.context.scene.frame_end = nframes * mytool.lammps_frame_stride
+    mytool.valid_lammps_file = True
+
+    #
+    # Populate the properties list
+    #
+    data = pipeline.compute()
+    props = list(data.particles.keys())
+    scene.datafieldlist.clear()
+    for prop in props:
+        item = scene.datafieldlist.add()
+        item.name = prop
+        if prop == "Position":
+            item.enable = True
+            item.editable = False
 
     return pipeline
 

diff --git a/bleMD/bleMDProperties.py b/bleMD/bleMDProperties.py
@@ -59,27 +59,8 @@ def updateFrameStride(self, context):
     )
 
     def openLAMMPSFile(self, context):
-        scene = context.scene
-        mytool = scene.bleMD_props
-
-        import ovito
-        from ovito.io import import_file
-        pipeline = import_file(mytool.lammpsfile, sort_particles=True)
-        nframes = pipeline.source.num_frames
-        mytool.number_of_lammps_frames = nframes
-        bpy.context.scene.frame_end = nframes * mytool.lammps_frame_stride
-        mytool.valid_lammps_file = True
-
-        data = pipeline.compute()
-        props = list(data.particles.keys())
+        startOvito()
 
-        scene.datafieldlist.clear()
-        for prop in props:
-            item = scene.datafieldlist.add()
-            item.name = prop
-            if prop == "Position":
-                item.enable = True
-                item.editable = False
 
     lammpsfile: StringProperty(
         name="LAMMPS Dump File",