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 /* Write a full or sparse matrix to a file.
  50  *
  51  * You should provide the filename, dimensions (nrow/ncol), and
  52  * EITHER a pointer to a full storage matrix or a sparse storage
  53  * matrix. If both pointers are non-NULL a fatal error will occur.
  54  */
  55 void gmx_mtxio_write(const char* filename, int nrow, int ncol, real* full_matrix, gmx_sparsematrix_t* sparse_matrix);
  56
  57
  58 /* Read a matrix from file.
  59  *
  60  * This routine will autodetect the matrix format stored in the file
  61  * (sparse or full) and set either the full or sparse matrix arguments (ptr to ptr)
  62  * to a newly allocated matrix structure. Note that the full storage
  63  * structure is simply nrow*ncol floating-point elements. The sparse
  64  * matrix structure should be freed with gmx_sparsematrix_destroy() when you are done.
  65  *
  66  * To determine the format you should set *full_matrix and *sparse_matrix to NULL
  67  * before calling this routine, and check which one is non-NULL on return.
  68  */
  69 void gmx_mtxio_read(const char* filename, int* nrow, int* ncol, real** full_matrix, gmx_sparsematrix_t** sparse_matrix);
  70
  71 #endif