/usr/share/votca/scripts/inverse/linsolve.py is in votca-csg-scripts 1.4.1-1build1.
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 | #! /usr/bin/python
#
# Copyright 2009-2016 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.
#
from optparse import OptionParser
import numpy as np
import numpy.linalg as la
usage = "Usage: %prog [options] group output"
parser = OptionParser(usage=usage)
parser.add_option("--reg", dest="reg", metavar="REG",
help="regularization factor", default=0)
(options, args) = parser.parse_args()
if len(args) != 2:
exit("two statefile required as parameters")
A = np.loadtxt(args[0]+'.gmc');
b = np.loadtxt(args[0]+'.imc');
x = np.empty([len(b),2])
n, m = A.shape
I = np.identity(m)
x[:,0] = b[:,0]
x[:,1] = -np.dot(np.dot(la.inv(np.dot(A.T, A) + float(options.reg)*I), A.T), b[:,1]);
np.savetxt(args[1], x)
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