1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
|
#!/usr/bin/env python
# Script: dumpsort.py
# Purpose: sort the snapshots in a LAMMPS dump file by atom ID
# Syntax: dumpsort.py oldfile N newfile
# oldfile = old LAMMPS dump file in native LAMMPS format
# N = column # for atom ID (usually 1)
# newfile = new sorted LAMMPS dump file
# Author: Steve Plimpton (Sandia), sjplimp at sandia.gov
import sys,os
path = os.environ["LAMMPS_PYTHON_TOOLS"]
sys.path.append(path)
from dump import dump
if len(sys.argv) != 4:
raise StandardError, "Syntax: dumpsort.py oldfile N newfile"
oldfile = sys.argv[1]
ncolumn = int(sys.argv[2])
newfile = sys.argv[3]
d = dump(oldfile)
d.map(ncolumn,"id")
d.sort()
d.write(newfile)
|
