/usr/include/gromacs/nrjac.h is in gromacs-dev 4.6.5-1build1.
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 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 | /*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* Copyright (c) 2012,2013, by the GROMACS development team, led by
* David van der Spoel, Berk Hess, Erik Lindahl, and including many
* others, as listed in the AUTHORS file in the top-level source
* directory and at http://www.gromacs.org.
*
* GROMACS is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* GROMACS 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
* Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* If you want to redistribute modifications to GROMACS, please
* consider that scientific software is very special. Version
* control is crucial - bugs must be traceable. We will be happy to
* consider code for inclusion in the official distribution, but
* derived work must not be called official GROMACS. Details are found
* in the README & COPYING files - if they are missing, get the
* official version at http://www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef _nrjac_h
#define _nrjac_h
#include "visibility.h"
#include "typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
GMX_LIBGMX_EXPORT
void jacobi(double **a, int n, double d[], double **v, int *nrot);
/*
* real **omega = input matrix a[0..n-1][0..n-1] must be symmetric
* int natoms = number of rows and columns
* real NULL = d[0]..d[n-1] are the eigenvalues of a[][]
* real **v = v[0..n-1][0..n-1] the eigenvectors:
* v[i][j] is component i of vector j
* int *irot = number of jacobi rotations
*/
GMX_LIBGMX_EXPORT
int m_inv_gen(real **m, int n, real **minv);
/* Produces minv, a generalized inverse of m.
* Inversion is done via diagonalization,
* eigenvalues smaller than 1e-6 times the average diagonal element
* are assumed to be zero.
* For zero eigenvalues 1/eigenvalue is set to zero for the inverse matrix.
* Returns the number of zero eigenvalues.
*/
#ifdef __cplusplus
}
#endif
#endif
|