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 typedef struct {
  47     int  i, j;
  48     real dist;
  49 } t_dist;
  50
  51 typedef struct {
  52     int  conf, clust;
  53 } t_clustid;
  54
  55 typedef struct {
  56     int      n1, nn;
  57     int     *m_ind;
  58     gmx_bool b1D;
  59     real     minrms, maxrms, sumrms;
  60     real    *erow;
  61     real   **mat;
  62 } t_mat;
  63
  64 /* The matrix is indexed using the matrix index */
  65 #define EROW(m, i)  m->erow[i]
  66
  67 extern t_mat *init_mat(int n1, gmx_bool b1D);
  68
  69 extern void copy_t_mat(t_mat *dst, t_mat *src);
  70
  71 extern void enlarge_mat(t_mat *m, int deltan);
  72
  73 extern void reset_index(t_mat *m);
  74
  75 extern void swap_rows(t_mat *m, int iswap, int jswap);
  76
  77 extern void set_mat_entry(t_mat *m, int i, int j, real val);
  78
  79 extern void done_mat(t_mat **m);
  80
  81 extern real mat_energy(t_mat *mat);
  82
  83 extern void swap_mat(t_mat *m);
  84
  85 extern void low_rmsd_dist(const char *fn, real maxrms, int nn, real **mat,
  86                           const gmx_output_env_t *oenv);
  87
  88 extern void rmsd_distribution(const char *fn, t_mat *m, const gmx_output_env_t *oenv);
  89
  90 extern t_clustid *new_clustid(int n1);
  91
  92 #endif