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