git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5201 f3b2605a-c512-4ea7-a41b-209d697bcdaa

python/examples/gui.py

@@ -0,0 +1,109 @@
+#!/usr/local/bin/python -i
+# preceeding line should have path for Python on your machine
+
+# gui.py
+# Purpose: control a continuously running LAMMPS simulation via a Tkinter GUI
+# Syntax:  gui.py in.lammps Nfreq
+#          in.lammps = LAMMPS input script
+#          Nfreq = query GUI every this many steps
+
+import sys,time
+
+# methods called by GUI
+
+def go():
+  global runflag
+  runflag = 1
+def stop():
+  global runflag
+  runflag = 0
+def settemp(value):
+  global temptarget
+  temptarget = slider.get()
+def quit():
+  global breakflag
+  breakflag = 1
+
+# parse command line
+
+argv = sys.argv
+if len(argv) != 3:
+  print "Syntax: gui.py in.lammps Nfreq"
+  sys.exit()
+
+infile = sys.argv[1]
+nfreq = int(sys.argv[2])
+
+me = 0
+# uncomment if running in parallel via Pypar
+#import pypar
+#me = pypar.rank()
+#nprocs = pypar.size()
+
+from lammps import lammps
+lmp = lammps()
+
+# run infile all at once
+# assumed to have no run command in it
+
+lmp.file(infile)
+lmp.command("thermo %d" % nfreq)
+
+# display GUI with go/stop/quit buttons and slider for temperature
+# just proc 0 handles GUI
+
+breakflag = 0
+runflag = 0
+temptarget = 1.0
+
+if me == 0:
+  from Tkinter import *
+  tkroot = Tk()
+  tkroot.withdraw()
+  root = Toplevel(tkroot)
+  root.title("LAMMPS GUI")
+
+  frame = Frame(root)
+  Button(frame,text="Go",command=go).pack(side=LEFT)
+  Button(frame,text="Stop",command=stop).pack(side=LEFT)
+  slider = Scale(frame,from_=0.0,to=5.0,resolution=0.1,
+                 orient=HORIZONTAL,label="Temperature")
+  slider.bind('<ButtonRelease-1>',settemp)
+  slider.set(temptarget)
+  slider.pack(side=LEFT)
+  Button(frame,text="Quit",command=quit).pack(side=RIGHT)
+  frame.pack()
+  tkroot.update()
+
+# endless loop, checking status of GUI settings every Nfreq steps
+# run with pre yes/no and post yes/no depending on go/stop status
+# re-invoke fix langevin with new seed when temperature slider changes
+# after re-invoke of fix langevin, run with pre yes
+
+running = 0
+temp = temptarget
+seed = 12345
+
+lmp.command("fix 2 all langevin %g %g 0.1 %d" % (temp,temp,seed))
+
+while 1:
+  if me == 0: tkroot.update()
+  if temp != temptarget:
+    temp = temptarget
+    seed += me+1
+    lmp.command("fix 2 all langevin %g %g 0.1 %d" % (temp,temp,seed))
+    running = 0
+  if runflag and running:
+    lmp.command("run %d pre no post no" % nfreq)
+  elif runflag and not running:
+    lmp.command("run %d pre yes post no" % nfreq)
+  elif not runflag and running:
+    lmp.command("run %d pre no post yes" % nfreq)
+  if breakflag: break
+  if runflag: running = 1
+  else: running = 0
+  time.sleep(0.01)
+
+# uncomment if running in parallel via Pypar
+#print "Proc %d out of %d procs has" % (me,nprocs), lmp
+#pypar.finalize()