/usr/include/gromacs/fileio/mtxio.h is in libgromacs-dev 5.1.2-1ubuntu1.
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* This file is part of the GROMACS molecular simulation package.
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/* This module provides routines to read/write sparse or full storage
* matrices from/to files. It is normally used for the Hessian matrix
* in normal mode analysis.
*/
#ifndef GMX_FILEIO_MTXIO_H
#define GMX_FILEIO_MTXIO_H
#include "gromacs/linearalgebra/sparsematrix.h"
#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
/* Write a full or sparse matrix to a file.
*
* You should provide the filename, dimensions (nrow/ncol), and
* EITHER a pointer to a full storage matrix or a sparse storage
* matrix. If both pointers are non-NULL a fatal error will occur.
*/
void
gmx_mtxio_write(const char * filename,
int nrow,
int ncol,
real * full_matrix,
gmx_sparsematrix_t * sparse_matrix);
/* Read a matrix from file.
*
* This routine will autodetect the matrix format stored in the file
* (sparse or full) and set either the full or sparse matrix arguments (ptr to ptr)
* to a newly allocated matrix structure. Note that the full storage
* structure is simply nrow*ncol floating-point elements. The sparse
* matrix structure should be freed with gmx_sparsematrix_destroy() when you are done.
*
* To determine the format you should set *full_matrix and *sparse_matrix to NULL
* before calling this routine, and check which one is non-NULL on return.
*/
void
gmx_mtxio_read (const char * filename,
int * nrow,
int * ncol,
real ** full_matrix,
gmx_sparsematrix_t ** sparse_matrix);
#ifdef __cplusplus
}
#endif
#endif
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