git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4913 f3b2605a-c512-4ea7-a41b-209d697bcdaa

tools/python/neb2.py

@@ -0,0 +1,31 @@
+#!/usr/local/bin/python
+
+# combine final snapshots from multiple NEB dump files into 1 dump file
+# Syntax: neb2.py dfinal dfile1 dfile2 ...
+#         dfinal = new combined dump file
+#         dfile1, dfile2, ... = NEB output dump files from each replica,
+#                               in correct order
+
+# for M replicas, final snapshots are renumbered in final file from 1 to M
+
+import sys,os
+from dump import dump
+if not globals().has_key("argv"): argv = sys.argv
+
+if len(argv) < 5:
+  print "Syntax: neb2.py dfinal dfile1 dfile2 ..."
+  sys.exit()
+
+dfinal = argv[1]
+files = argv[2:]
+
+if os.path.exists(dfinal): os.remove(dfinal)
+
+n = 1
+for file in files:
+  one = dump(file)
+  t = one.time()
+  one.tselect.one(t[-1])
+  one.snaps[-1].time = n
+  one.write(dfinal,1,1)
+  n += 1