src/gromacs/gmxana/cmat.h

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  37
  38 #ifndef _cmat_h
  39 #define _cmat_h
  40
  41 #include "gromacs/utility/basedefinitions.h"
  42 #include "gromacs/utility/real.h"
  43
  44 struct gmx_output_env_t;
  45
  46 #ifdef __cplusplus
  47 extern "C"
  48 {
  49 #endif
  50
  51 typedef struct {
  52     int  i, j;
  53     real dist;
  54 } t_dist;
  55
  56 typedef struct {
  57     int  conf, clust;
  58 } t_clustid;
  59
  60 typedef struct {
  61     int      n1, nn;
  62     int     *m_ind;
  63     gmx_bool b1D;
  64     real     minrms, maxrms, sumrms;
  65     real    *erow;
  66     real   **mat;
  67 } t_mat;
  68
  69 /* The matrix is indexed using the matrix index */
  70 #define EROW(m, i)  m->erow[i]
  71
  72 extern t_mat *init_mat(int n1, gmx_bool b1D);
  73
  74 extern void copy_t_mat(t_mat *dst, t_mat *src);
  75
  76 extern void enlarge_mat(t_mat *m, int deltan);
  77
  78 extern void reset_index(t_mat *m);
  79
  80 extern void swap_rows(t_mat *m, int iswap, int jswap);
  81
  82 extern void set_mat_entry(t_mat *m, int i, int j, real val);
  83
  84 extern void done_mat(t_mat **m);
  85
  86 extern real mat_energy(t_mat *mat);
  87
  88 extern void swap_mat(t_mat *m);
  89
  90 extern void low_rmsd_dist(const char *fn, real maxrms, int nn, real **mat,
  91                           const gmx_output_env_t *oenv);
  92
  93 extern void rmsd_distribution(const char *fn, t_mat *m, const gmx_output_env_t *oenv);
  94
  95 extern t_clustid *new_clustid(int n1);
  96
  97 #ifdef __cplusplus
  98 }
  99 #endif
 100
 101 #endif