include/mtxio.h

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  38
  39 /* This module provides routines to read/write sparse or full storage
  40  * matrices from/to files. It is normally used for the Hessian matrix
  41  * in normal mode analysis.
  42  */
  43
  44 #ifndef _MTXIO_H_
  45 #define _MTXIO_H_
  46 #include "visibility.h"
  47 #include "types/simple.h"
  48 #include "sparsematrix.h"
  49
  50 #ifdef __cplusplus
  51 extern "C" {
  52 #endif
  53
  54 /* Write a full or sparse matrix to a file.
  55  *
  56  * You should provide the filename, dimensions (nrow/ncol), and
  57  * EITHER a pointer to a full storage matrix or a sparse storage
  58  * matrix. If both pointers are non-NULL a fatal error will occur.
  59  */
  60 GMX_LIBGMX_EXPORT
  61 void
  62 gmx_mtxio_write(const char *             filename,
  63                 int                      nrow,
  64                 int                      ncol,
  65                 real *                   full_matrix,
  66                 gmx_sparsematrix_t *     sparse_matrix);
  67
  68
  69 /* Read a matrix from file.
  70  *
  71  * This routine will autodetect the matrix format stored in the file
  72  * (sparse or full) and set either the full or sparse matrix arguments (ptr to ptr)
  73  * to a newly allocated matrix structure. Note that the full storage
  74  * structure is simply nrow*ncol floating-point elements. The sparse
  75  * matrix structure should be freed with gmx_sparsematrix_destroy() when you are done.
  76  *
  77  * To determine the format you should set *full_matrix and *sparse_matrix to NULL
  78  * before calling this routine, and check which one is non-NULL on return.
  79  */
  80 GMX_LIBGMX_EXPORT
  81 void
  82 gmx_mtxio_read (const char *            filename,
  83                 int *                   nrow,
  84                 int *                   ncol,
  85                 real **                 full_matrix,
  86                 gmx_sparsematrix_t **   sparse_matrix);
  87
  88 #ifdef __cplusplus
  89 }
  90 #endif
  91
  92 #endif
  93