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#!/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: #
######################################################################
# This is a removes all but selected atoms. #
# Selection is given by selection language at the #
# line with decode("..."). #
# #
# It is very simple and it is easier to modify this source #
# to do what you want, than to write a sophisticated user interface. #
# (see the comments) #
######################################################################
from p4vasp.Structure import *
from p4vasp.sellang import *
from p4vasp.SystemPM import *
# Read the structure.
p=Structure("POSCAR")
# Alternative:
#p=XMLSystemPM("vasprun.xml").FINAL_STRUCTURE
#del p[59]
#Now remove specie 2
p.remove("#2")
#Finally write the output.
p.write("POSCAR.removed") # Write the output.
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