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lmp2radii.py
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Mon, Nov 11, 09:26

lmp2radii.py
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#!/usr/bin/env python
Info="""
Module name: lmp2radii.py
Author: (c) Andres Jaramillo-Botero
California Institute of Technology
ajaramil@wag.caltech.edu
Project: pEFF
Version: August 2009
Extracts the electron radii from a lammps trajectory dump of style custom:
dump 1 all custom period dump_file id type q spin eradius x y z...
NOTE: The radius must be the 5th column per trajectory entry in the dump file
"""
# import essentials:
import sys, os
from math import log10
from shutil import rmtree
from getopt import gnu_getopt as getopt
import numpy
def printHelp():
print Info
print "Usage: python lmp2radii.pyx test.lammpstrj\n"
return
def makeradii(infile):
print "Reading %s ... [WAIT]"%infile,
fin = open(infile,'r')
lines = fin.xreadlines()
print 7*"\b"+"[DONE]"
frame=0
radii=[]
# grep the number of frames and atoms/frame
os.system("grep TIMESTEP %s | wc -l > frames; grep -m 1 -A 1 ATOMS %s > atoms"%(infile,infile))
tmp=open("frames",'r')
frames=int(tmp.readline().split()[0])
tmp.close()
tmp=open("atoms",'r')
atoms=int(tmp.readlines()[1].split()[0])
tmp.close()
os.system("rm -rf frames atoms lines")
arry=numpy.zeros((atoms,frames),dtype=float)
framecnt=0
header=9
ecount=0
print "Extracting electron radii per frame from %s ... "%(infile),
for i,line in enumerate(lines):
lo=(atoms+header)*framecnt+header
hi=lo+atoms
if (i<lo):
continue
elif (i >= lo) and (i < hi):
lparse=line.split()
id=int(lparse[0])
r=float(lparse[4])
if (r!=0.0):
arry[id-1][framecnt]=r
if (framecnt==0): ecount+=1
if (i==lo+1):
sys.stdout.write("%d/%d%s"%(framecnt+1,frames,(int(log10(framecnt+1))+3+int(log10(frames)))*"\b"))
sys.stdout.flush()
if (i == hi+1):
framecnt+=1
print
print "Writing radii/frame table to %s ... "%(infile+'.out'),
sys.stdout.flush()
fout=open(infile+'.out','w')
for i in range(frames):
fout.writelines('\tF'+str(i))
fout.writelines("\n")
e=1
for a in range(atoms):
if arry[a][0] == 0.0: continue
else:
sys.stdout.write("%d/%d%s"%(e,ecount,(int(log10(e))+int(log10(ecount))+3)*"\b"))
sys.stdout.flush()
e+=1
fout.writelines("%d\t"%(a+1))
for f in range(frames):
fout.writelines("%f\t"%(arry[a][f]))
fout.writelines("\n")
print
print "Done !! (generated radii/frame table) \n"
fout.close()
fin.close()
if __name__ == '__main__':
# set defaults
# check for input:
opts, argv = getopt(sys.argv[1:], 'h')
# if no input, print help and exit
if len(argv) != 1:
printHelp()
sys.exit(1)
else:
infile=argv[0]
# read options
for opt, arg in opts:
if opt == '-h': # -h: print help
printHelp()
makeradii(infile)

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