/usr/share/p4vasp/utils/finaldist.py is in p4vasp 0.3.30+dfsg-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 27 28 29 30 31 32 33 34 35 36 | #!/usr/bin/python
# p4vasp is a GUI-program and a library for processing outputs of the
# Vienna Ab-inition Simulation Package (VASP)
# (see http://cms.mpi.univie.ac.at/vasp/Welcome.html)
#
# Copyright (C) 2003 Orest Dubay <odubay@users.sourceforge.net>
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
from string import *
from p4vasp.SystemPM import *
s=XMLSystemPM('vasprun.xml')
p=s.FINAL_STRUCTURE
f=open("finaldist.csv","w")
f.write(",,"+join(map(str,range(1,len(p)+1)),",")+"\n,")
for i in range(len(p)):
f.write(',"%s"'%strip(p.info[p.speciesIndex(i)].element))
f.write("\n")
for i in range(len(p)):
f.write('%d,"%s"'%((i+1),strip(p.info[p.speciesIndex(i)].element)))
for j in range(len(p)):
f.write(",%f"%p.mindist(i,j))
f.write("\n")
f.close()
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