#!/usr/bin/python
# Script: dump2xyz.py
# Purpose: convert a LAMMPS dump file to XYZ format
# Syntax: dump2xyz.py dumpfile Nid Ntype Nx Ny Nz xyzfile
# dumpfile = LAMMPS dump file in native LAMMPS format
# Nid,Ntype,Nx,Ny,Nz = columns #s for ID,type,x,y,z
# (usually 1,2,3,4,5)
# xyzfile = new XYZ file
# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
import sys,os
#path = os.environ["LAMMPS_PYTHON_TOOLS"]
#sys.path.append(path)
from dumpPCOM import dumpPCOM
if len(sys.argv) < 3:
raise StandardError, "Syntax: pyPost.py dumpfile vtkROOT [energyfile]"
dumpfile = sys.argv[1]
vtkROOT = sys.argv[2]
if len(sys.argv)==4:
eFile = sys.argv[3]
else: eFile= None
d = dumpPCOM(dumpfile)
#d.writeVTK(vtkROOT)
d.writeGRAPH(vtkROOT, eFile)
""" Sort the given iterable in the way that humans expect."""
convert = lambda text: int(text) if text.isdigit() else text
alphanum_key = lambda key: [ convert(c) for c in re.split('([0-9]+)', key) ]
return sorted(l, key = alphanum_key)
from dumpPCOM import dumpPCOM
for cual in sys.argv:
print cual
if len(sys.argv) < 4:
raise StandardError, "Syntax: pyCB.py input output COF"
dumpfiles = sys.argv[1]
outputfiles=sys.argv[2]
cof= float(sys.argv[3])
fdumps=[]
for infile in glob.glob(dumpfiles):
fdumps.append(infile)
fs = open(outputfiles, "w")
for fileNa in sorted_nicely(fdumps):
if fileNa.endswith('*'):
continue
d = dumpPCOM(fileNa)
d.collisionBIN(cof)
print>> fs , d.inicio, d.final , d.rota, d.en, d.et
fs.close()