git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13238 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/python/funcs.py

@@ -0,0 +1,22 @@
+# Python function that implements a loop of short runs
+# calls back to LAMMPS via "lmp" instance
+# lammps() must be called with ptr=lmpptr for this to work
+
+def loop(N,cut0,thresh,lmpptr):
+  print "LOOP ARGS",N,cut0,thresh,lmpptr
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr)
+  natoms = lmp.get_natoms()
+  
+  for i in range(N):
+    cut = cut0 + i*0.1
+
+    lmp.set_variable("cut",cut)                 # set a variable in LAMMPS
+    lmp.command("pair_style lj/cut ${cut}")     # LAMMPS command
+    #lmp.command("pair_style lj/cut %d" % cut)  # LAMMPS command option
+
+    lmp.command("pair_coeff * * 1.0 1.0")       # ditto
+    lmp.command("run 10")                       # ditto
+    pe = lmp.extract_compute("thermo_pe",0,0)   # extract total PE from LAMMPS
+    print "PE",pe/natoms,thresh
+    if pe/natoms < thresh: return