src/gromacs/fileio/mtxio.h

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  37
  38 /* This module provides routines to read/write sparse or full storage
  39  * matrices from/to files. It is normally used for the Hessian matrix
  40  * in normal mode analysis.
  41  */
  42
  43 #ifndef GMX_FILEIO_MTXIO_H
  44 #define GMX_FILEIO_MTXIO_H
  45
  46 #include "gromacs/linearalgebra/sparsematrix.h"
  47 #include "gromacs/utility/real.h"
  48
  49 #ifdef __cplusplus
  50 extern "C" {
  51 #endif
  52
  53 /* Write a full or sparse matrix to a file.
  54  *
  55  * You should provide the filename, dimensions (nrow/ncol), and
  56  * EITHER a pointer to a full storage matrix or a sparse storage
  57  * matrix. If both pointers are non-NULL a fatal error will occur.
  58  */
  59 void
  60 gmx_mtxio_write(const char *             filename,
  61                 int                      nrow,
  62                 int                      ncol,
  63                 real *                   full_matrix,
  64                 gmx_sparsematrix_t *     sparse_matrix);
  65
  66
  67 /* Read a matrix from file.
  68  *
  69  * This routine will autodetect the matrix format stored in the file
  70  * (sparse or full) and set either the full or sparse matrix arguments (ptr to ptr)
  71  * to a newly allocated matrix structure. Note that the full storage
  72  * structure is simply nrow*ncol floating-point elements. The sparse
  73  * matrix structure should be freed with gmx_sparsematrix_destroy() when you are done.
  74  *
  75  * To determine the format you should set *full_matrix and *sparse_matrix to NULL
  76  * before calling this routine, and check which one is non-NULL on return.
  77  */
  78 void
  79 gmx_mtxio_read (const char *            filename,
  80                 int *                   nrow,
  81                 int *                   ncol,
  82                 real **                 full_matrix,
  83                 gmx_sparsematrix_t **   sparse_matrix);
  84
  85 #ifdef __cplusplus
  86 }
  87 #endif
  88
  89 #endif