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gui.py
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Tue, Aug 6, 07:34

gui.py
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#!/usr/bin/env 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
# IMPORTANT: this script cannot yet be run in parallel via Pypar,
# because I can't seem to do a MPI-style broadcast in Pypar
from __future__ import print_function
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:
try:
from Tkinter import *
except:
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()

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