new library functions

python/examples/simple.py

@@ -13,6 +13,8 @@
 
 from __future__ import print_function
 import sys
+import numpy as np
+import ctypes
 
 # parse command line
 
@@ -51,17 +53,39 @@ for line in lines: lmp.command(line)
 
 lmp.command("run 10")
 x = lmp.gather_atoms("x",1,3)
+v = lmp.gather_atoms("v",1,3)
 epsilon = 0.1
 x[0] += epsilon
 lmp.scatter_atoms("x",1,3,x)
 lmp.command("run 1");
 
+# extract force on single atom two different ways
+
 f = lmp.extract_atom("f",3)
 print("Force on 1 atom via extract_atom: ",f[0][0])
 
 fx = lmp.extract_variable("fx","all",1)
 print("Force on 1 atom via extract_variable:",fx[0])
 
+# use commands_string() and commands_list() to invoke more commands
+
+strtwo = "run 10\nrun 20"
+lmp.commands_string(strtwo)
+
+cmds = ["run 10","run 20"]
+lmp.commands_list(cmds)
+
+# delete all atoms
+# create_atoms() to create new ones with old coords, vels
+# initial thermo should be same as step 20
+
+natoms = lmp.get_natoms()
+type = natoms*[1]
+
+lmp.command("delete_atoms group all");
+lmp.create_atoms(natoms,None,type,x,v);
+lmp.command("run 10");
+
 # uncomment if running in parallel via Pypar
 #print("Proc %d out of %d procs has" % (me,nprocs), lmp)
 #pypar.finalize()