include/mtxio.h

   1 /*
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  35
  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.
  39  */
  40
  41 #ifndef _MTXIO_H_
  42 #define _MTXIO_H_
  43
  44 #include "types/simple.h"
  45 #include "sparsematrix.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 /* Write a full or sparse matrix to a file.
  52  *
  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.
  56  */
  57 void
  58 gmx_mtxio_write(const char *             filename,
  59                 int                      nrow,
  60                 int                      ncol,
  61                 real *                   full_matrix,
  62                 gmx_sparsematrix_t *     sparse_matrix);
  63
  64
  65 /* Read a matrix from file.
  66  *
  67  * This routine will autodetect the matrix format stored in the file
  68  * (sparse or full) and set either the full or sparse matrix arguments (ptr to ptr)
  69  * to a newly allocated matrix structure. Note that the full storage
  70  * structure is simply nrow*ncol floating-point elements. The sparse
  71  * matrix structure should be freed with gmx_sparsematrix_destroy() when you are done.
  72  *
  73  * To determine the format you should set full_matrix and sparse_matrix to NULL
  74  * before calling this routine, and check which one is non-NULL on return.
  75  */
  76 void
  77 gmx_mtxio_read (const char *            filename,
  78                 int *                   nrow,
  79                 int *                   ncol,
  80                 real **                 full_matrix,
  81                 gmx_sparsematrix_t **   sparse_matrix);
  82
  83 #ifdef __cplusplus
  84 }
  85 #endif
  86
  87 #endif
  88