From ab7699eecd0431231d8f69c76a87b5380e16f38d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 24 Nov 2010 20:38:59 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5318
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 python/examples/viz_vmd.py            |  91 ++++++++++++++
 python/examples/vizplotgui_atomeye.py |   8 +-
 python/examples/vizplotgui_gl.py      |   8 +-
 python/examples/vizplotgui_pymol.py   |   4 +-
 python/examples/vizplotgui_vmd.py     | 173 ++++++++++++++++++++++++++
 5 files changed, 274 insertions(+), 10 deletions(-)
 create mode 100755 python/examples/viz_vmd.py
 create mode 100755 python/examples/vizplotgui_vmd.py

diff --git a/python/examples/viz_vmd.py b/python/examples/viz_vmd.py
new file mode 100755
index 0000000000..bce8360d35
--- /dev/null
+++ b/python/examples/viz_vmd.py
@@ -0,0 +1,91 @@
+#!/usr/local/bin/python -i
+# preceeding line should have path for Python on your machine
+
+# viz_vmd.py
+# Purpose: viz running LAMMPS simulation via VMD
+# Syntax:  viz_vmd.py in.lammps Nfreq Nsteps
+#          in.lammps = LAMMPS input script
+#          Nfreq = dump and viz shapshot every this many steps
+#          Nsteps = run for this many steps
+
+import sys
+sys.path.append("./pizza")
+
+# parse command line
+
+argv = sys.argv
+if len(argv) != 4:
+  print "Syntax: viz_vmd.py in.lammps Nfreq Nsteps"
+  sys.exit()
+
+infile = sys.argv[1]
+nfreq = int(sys.argv[2])
+nsteps = int(sys.argv[3])
+
+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)
+lmp.command("dump python all atom %d tmp.dump" % nfreq)
+
+# initial 0-step run to generate dump file and image
+
+lmp.command("run 0 pre yes post no")
+ntimestep = 0
+
+# wrapper on VMD window via Pizza.py vmd tool
+# just proc 0 handles reading of dump file and viz
+
+if me == 0:
+  from vmd import vmd
+  v = vmd()
+  v('menu main off')
+  v.rep('VDW')
+
+  from dump import dump
+  from pdbfile import pdbfile
+
+  d = dump('tmp.dump',0)
+  p = pdbfile(d)
+  d.next()
+  d.unscale()
+  p.single(ntimestep)
+  v.new('tmp.pdb','pdb')
+
+# run nfreq steps at a time w/out pre/post, read dump snapshot, display it
+
+while ntimestep < nsteps:
+  lmp.command("run %d pre no post no" % nfreq)
+  ntimestep += nfreq
+  if me == 0:
+    d.next()
+    d.unscale()
+    p.single(ntimestep)
+    # add frame to current data set
+    v.append('tmp.pdb','pdb')
+    # delete all frame and add new.
+    #v.update('tmp.dump')
+
+lmp.command("run 0 pre no post yes")
+
+if me == 0:
+  v.flush()
+  # uncomment the following, if you want to work with the viz some more.
+  #v('menu main on')
+  #print "type quit to terminate."
+  #v.enter()
+  #v.stop()
+
+# uncomment if running in parallel via Pypar
+#print "Proc %d out of %d procs has" % (me,nprocs), lmp
+#pypar.finalize()
diff --git a/python/examples/vizplotgui_atomeye.py b/python/examples/vizplotgui_atomeye.py
index 7969e8a1bd..879b6b061a 100755
--- a/python/examples/vizplotgui_atomeye.py
+++ b/python/examples/vizplotgui_atomeye.py
@@ -1,9 +1,9 @@
 #!/usr/local/bin/python -i
 # preceeding line should have path for Python on your machine
 
-# vizplotgui.py
-# Purpose: viz running LAMMPS simulation with plot and GUI
-# Syntax:  vizplotgui.py in.lammps Nfreq compute-ID
+# vizplotgui_atomeye.py
+# Purpose: viz running LAMMPS simulation via AtomEye with plot and GUI
+# Syntax:  vizplotgui_atomeye.py in.lammps Nfreq compute-ID
 #          in.lammps = LAMMPS input script
 #          Nfreq = plot data point and viz shapshot every this many steps
 #          compute-ID = ID of compute that calculates temperature
@@ -49,7 +49,7 @@ def update(ntimestep):
 
 argv = sys.argv
 if len(argv) != 4:
-  print "Syntax: vizplotgui.py in.lammps Nfreq compute-ID"
+  print "Syntax: vizplotgui_atomeye.py in.lammps Nfreq compute-ID"
   sys.exit()
 
 infile = sys.argv[1]
diff --git a/python/examples/vizplotgui_gl.py b/python/examples/vizplotgui_gl.py
index e134c8791d..a0d84383e7 100755
--- a/python/examples/vizplotgui_gl.py
+++ b/python/examples/vizplotgui_gl.py
@@ -1,9 +1,9 @@
 #!/usr/local/bin/python -i
 # preceeding line should have path for Python on your machine
 
-# vizplotgui.py
-# Purpose: viz running LAMMPS simulation with plot and GUI
-# Syntax:  vizplotgui.py in.lammps Nfreq compute-ID
+# vizplotgui_gl.py
+# Purpose: viz running LAMMPS simulation via GL tool with plot and GUI
+# Syntax:  vizplotgui_gl.py in.lammps Nfreq compute-ID
 #          in.lammps = LAMMPS input script
 #          Nfreq = plot data point and viz shapshot every this many steps
 #          compute-ID = ID of compute that calculates temperature
@@ -46,7 +46,7 @@ def update(ntimestep):
 
 argv = sys.argv
 if len(argv) != 4:
-  print "Syntax: vizplotgui.py in.lammps Nfreq compute-ID"
+  print "Syntax: vizplotgui_gl.py in.lammps Nfreq compute-ID"
   sys.exit()
 
 infile = sys.argv[1]
diff --git a/python/examples/vizplotgui_pymol.py b/python/examples/vizplotgui_pymol.py
index d5b356e390..0ec2c9fe10 100755
--- a/python/examples/vizplotgui_pymol.py
+++ b/python/examples/vizplotgui_pymol.py
@@ -2,7 +2,7 @@
 # preceeding line should have path for Python on your machine
 
 # vizplotgui_pymol.py
-# Purpose: viz running LAMMPS simulation with plot and GUI
+# Purpose: viz running LAMMPS simulation via PyMol with plot and GUI
 # Syntax:  vizplotgui_pymol.py in.lammps Nfreq compute-ID
 #          in.lammps = LAMMPS input script
 #          Nfreq = plot data point and viz shapshot every this many steps
@@ -48,7 +48,7 @@ def update(ntimestep):
 
 argv = sys.argv
 if len(argv) != 4:
-  print "Syntax: vizplotgui.py in.lammps Nfreq compute-ID"
+  print "Syntax: vizplotgui_pymol.py in.lammps Nfreq compute-ID"
   sys.exit()
 
 infile = sys.argv[1]
diff --git a/python/examples/vizplotgui_vmd.py b/python/examples/vizplotgui_vmd.py
new file mode 100755
index 0000000000..0db1791595
--- /dev/null
+++ b/python/examples/vizplotgui_vmd.py
@@ -0,0 +1,173 @@
+#!/usr/local/bin/python -i
+# preceeding line should have path for Python on your machine
+
+# vizplotgui_vmd.py
+# Purpose: viz running LAMMPS simulation via VMD with plot and GUI
+# Syntax:  vizplotgui_vmd.py in.lammps Nfreq compute-ID
+#          in.lammps = LAMMPS input script
+#          Nfreq = plot data point and viz shapshot every this many steps
+#          compute-ID = ID of compute that calculates temperature
+#                       (or any other scalar quantity)
+
+# IMPORTANT: this script cannot yet be run in parallel via Pypar,
+#            because I can't seem to do a MPI-style broadcast in Pypar
+
+import sys,time
+sys.path.append("./pizza")
+
+# methods called by GUI
+
+def run():
+  global runflag
+  runflag = 1
+def stop():
+  global runflag
+  runflag = 0
+def settemp(value):
+  global temptarget
+  temptarget = slider.get()
+def quit():
+  global breakflag
+  breakflag = 1
+
+# method called by timestep loop every Nfreq steps
+# read dump snapshot and viz it, update plot with compute value
+
+def update(ntimestep):
+  d.next()
+  d.unscale()
+  p.single(ntimestep)
+  v.append('tmp.pdb','pdb')
+  value = lmp.extract_compute(compute,0,0)
+  xaxis.append(ntimestep)
+  yaxis.append(value)
+  gn.plot(xaxis,yaxis)
+
+# parse command line
+
+argv = sys.argv
+if len(argv) != 4:
+  print "Syntax: vizplotgui_vmd.py in.lammps Nfreq compute-ID"
+  sys.exit()
+
+infile = sys.argv[1]
+nfreq = int(sys.argv[2])
+compute = sys.argv[3]
+
+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
+# dump a file in native LAMMPS dump format for Pizza.py dump tool
+
+lmp.file(infile)
+lmp.command("thermo %d" % nfreq)
+lmp.command("dump python all atom %d tmp.dump" % nfreq)
+
+# initial 0-step run to generate initial 1-point plot, dump file, and image
+
+lmp.command("run 0 pre yes post no")
+value = lmp.extract_compute(compute,0,0)
+ntimestep = 0
+xaxis = [ntimestep]
+yaxis = [value]
+
+breakflag = 0
+runflag = 0
+temptarget = 1.0
+
+# wrapper on VMD window via Pizza.py vmd tool
+# just proc 0 handles reading of dump file and viz
+
+if me == 0:
+  from vmd import vmd
+  v = vmd()
+  v('menu main off')
+  v.rep('VDW')
+
+  from dump import dump
+  from pdbfile import pdbfile
+
+  d = dump('tmp.dump',0)
+  p = pdbfile(d)
+  d.next()
+  d.unscale()
+  p.single(ntimestep)
+  v.new('tmp.pdb','pdb')
+
+# display GUI with run/stop buttons and slider for temperature
+
+if me == 0:
+  from Tkinter import *
+  tkroot = Tk()
+  tkroot.withdraw()
+  root = Toplevel(tkroot)
+  root.title("LAMMPS GUI")
+
+  frame = Frame(root)
+  Button(frame,text="Run",command=run).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()
+
+# wrapper on GnuPlot via Pizza.py gnu tool
+
+if me == 0:
+  from gnu import gnu
+  gn = gnu()
+  gn.plot(xaxis,yaxis)
+  gn.title(compute,"Timestep","Temperature")
+
+# 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 12345" % (temp,temp))
+    running = 0
+  if runflag and running:
+    lmp.command("run %d pre no post no" % nfreq)
+    ntimestep += nfreq
+    if me == 0: update(ntimestep)
+  elif runflag and not running:
+    lmp.command("run %d pre yes post no" % nfreq)
+    ntimestep += nfreq
+    if me == 0: update(ntimestep)
+  elif not runflag and running:
+    lmp.command("run %d pre no post yes" % nfreq)
+    ntimestep += nfreq
+    if me == 0: update(ntimestep)
+  if breakflag: break
+  if runflag: running = 1
+  else: running = 0
+  time.sleep(0.01)
+
+lmp.command("run 0 pre no post yes")
+
+# uncomment if running in parallel via Pypar
+#print "Proc %d out of %d procs has" % (me,nprocs), lmp
+#pypar.finalize()