include/mtxio.h

   1 /*
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   9  *                        VERSION 3.2.0
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  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  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
  47 #include "types/simple.h"
  48 #include "sparsematrix.h"
  49
  50 /* Write a full or sparse matrix to a file.
  51  *
  52  * You should provide the filename, dimensions (nrow/ncol), and
  53  * EITHER a pointer to a full storage matrix or a sparse storage
  54  * matrix. If both pointers are non-NULL a fatal error will occur.
  55  */
  56 void
  57 gmx_mtxio_write(const char *             filename,
  58                 int                      nrow,
  59                 int                      ncol,
  60                 real *                   full_matrix,
  61                 gmx_sparsematrix_t *     sparse_matrix);
  62
  63
  64 /* Read a matrix from file.
  65  *
  66  * This routine will autodetect the matrix format stored in the file
  67  * (sparse or full) and set either the full or sparse matrix arguments (ptr to ptr)
  68  * to a newly allocated matrix structure. Note that the full storage
  69  * structure is simply nrow*ncol floating-point elements. The sparse
  70  * matrix structure should be freed with gmx_sparsematrix_destroy() when you are done.
  71  *
  72  * To determine the format you should set full_matrix and sparse_matrix to NULL
  73  * before calling this routine, and check which one is non-NULL on return.
  74  */
  75 void
  76 gmx_mtxio_read (const char *            filename,
  77                 int *                   nrow,
  78                 int *                   ncol,
  79                 real **                 full_matrix,
  80                 gmx_sparsematrix_t **   sparse_matrix);
  81
  82 #endif
  83