/usr/share/votca/scripts/inverse/configuration_compare.py is in votca-csg-scripts 1.3.0-3.
This file is owned by root:root, with mode 0o755.
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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 | #! /usr/bin/python
#
# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
#option parsing
#TODO optparse is depreceated since 2.7
#switch to argparse (NOT supported in 2.6)
from optparse import OptionParser
usage = "usage: %prog [options] conf1 conf2"
parser = OptionParser(usage=usage)
parser.add_option("--eps", dest="eps", metavar="EPS",
help="tolerance for mismatch", default=1e-2)
(options, args) = parser.parse_args()
def die(str):
print str
quit(254)
if len(args) != 2:
die("two configurations required as parameters")
#open both files
try:
conf1 = open(args[0])
conf2 = open(args[1])
except:
die("error while opening files")
#skip the first line
conf1.readline()
conf2.readline()
#compare the second line (nat)
if str(conf1.readline()).strip() != str(conf2.readline()).strip():
die("nat does not match")
conf1 = conf1.readlines()
conf2 = conf2.readlines()
#loop through files
for i in range(len(conf1)):
vals1 = conf1[i].split()
vals2 = conf2[i].split()
#6 cols expected
if len(vals1) != 6: break
#compare 1st, 2nd, 3rd column without tolerance
for j in range(3):
if vals1[j] != vals2[j]:
die("mismatch in line "+str(i+3)+" col "+str(j+1)+", "+str(vals1[j])+"!="+str(vals2[j]))
#compare 4th-6th col with tolerance
for j in range(3,6):
if abs(float(vals1[j]) - float(vals2[j])) > options.eps:
die("mismatch in line "+str(i+3)+" col "+str(j+1)+", "+str(vals1[j])+"!="+str(vals2[j]))
#compare last line without tolerance
for j in range(3):
if vals1[j] != vals2[j]:
die("mismatch in line "+str(i+3)+" col "+str(j+1)+", "+str(vals1[j])+"!="+str(vals2[j]))
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