rewriting molConfig, renamed to mdInitiaise. Driving all creation of molecules from within moleculeCloud.

2025-12-28 03:37:59 +00:00 · 2009-01-05 17:42:35 +00:00
parent 2aa5242f27
commit fa0717dd00
29 changed files with 384 additions and 148 deletions
--- a/applications/utilities/preProcessing/mdInitialise/molConfig_old/createPositions.H
+++ b/applications/utilities/preProcessing/mdInitialise/molConfig_old/createPositions.H
@ -0,0 +1,26 @@
+vector latticePosition;
+
+vector globalPosition;
+
+if (latticeStructure == "SC")
+{
+#   include "SC.H"
+}
+
+else if (latticeStructure == "FCC")
+{
+#   include "FCC.H"
+}
+
+else if (latticeStructure == "BCC")
+{
+#   include "BCC.H"
+}
+
+else
+{
+    FatalErrorIn("createPositions.H\n")
+        << "latticeStructure " << latticeStructure
+        << " not supported."
+        << abort(FatalError);
+}