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 37
|
#!/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
######################################################################
# DESCRIPTION: #
######################################################################
# Removes the selective dynamics from the inputfile #
######################################################################
from p4vasp.Structure import *
from p4vasp.sellang import *
from p4vasp.SystemPM import *
from sys import *
# Read the structure.
p=Structure(argv[1])
p.setSelective(0) # Selective mode.
p.write("%s.notselective"%argv[1]) # Write the output.
|