src/gromacs/gmxana/cmat.h

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