3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2004, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * Green Red Orange Magenta Azure Cyan Skyblue
36 /* This module provides routines to read/write sparse or full storage
37 * matrices from/to files. It is normally used for the Hessian matrix
38 * in normal mode analysis.
43 #include "visibility.h"
44 #include "types/simple.h"
45 #include "sparsematrix.h"
51 /* Write a full or sparse matrix to a file.
53 * You should provide the filename, dimensions (nrow/ncol), and
54 * EITHER a pointer to a full storage matrix or a sparse storage
55 * matrix. If both pointers are non-NULL a fatal error will occur.
59 gmx_mtxio_write(const char * filename,
63 gmx_sparsematrix_t * sparse_matrix);
66 /* Read a matrix from file.
68 * This routine will autodetect the matrix format stored in the file
69 * (sparse or full) and set either the full or sparse matrix arguments (ptr to ptr)
70 * to a newly allocated matrix structure. Note that the full storage
71 * structure is simply nrow*ncol floating-point elements. The sparse
72 * matrix structure should be freed with gmx_sparsematrix_destroy() when you are done.
74 * To determine the format you should set *full_matrix and *sparse_matrix to NULL
75 * before calling this routine, and check which one is non-NULL on return.
79 gmx_mtxio_read (const char * filename,
83 gmx_sparsematrix_t ** sparse_matrix);