src/tools/cmat.h

   1 /*
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  35
  36 #ifndef _cmat_h
  37 #define _cmat_h
  38
  39 #include "typedefs.h"
  40
  41 typedef struct {
  42   int  i,j;
  43   real dist;
  44 } t_dist;
  45
  46 typedef struct {
  47   int  conf,clust;
  48 } t_clustid;
  49
  50 typedef struct {
  51   int  n1,nn;
  52   int  *m_ind;
  53   gmx_bool b1D;
  54   real emat,minrms,maxrms,sumrms;
  55   real *erow;
  56   real **mat;
  57 } t_mat;
  58
  59 /* The matrix is indexed using the matrix index */
  60 #define EROW(m,i)  m->erow[i]
  61
  62 extern t_mat *init_mat(int n1,gmx_bool b1D);
  63
  64 extern void enlarge_mat(t_mat *m,int deltan);
  65
  66 extern void reset_index(t_mat *m);
  67
  68 extern void swap_rows(t_mat *m,int isw,int jsw);
  69
  70 extern void set_mat_entry(t_mat *m,int i,int j,real val);
  71
  72 extern void done_mat(t_mat **m);
  73
  74 extern real row_energy(int n1,int row,real *mat);
  75
  76 extern real mat_energy(t_mat *mat);
  77
  78 extern void swap_mat(t_mat *m);
  79
  80 extern void low_rmsd_dist(const char *fn,real maxrms,int nn,real **mat,
  81                           const output_env_t oenv);
  82
  83 extern void rmsd_distribution(const char *fn,t_mat *m,const output_env_t oenv);
  84
  85 extern t_clustid *new_clustid(int n1);
  86
  87 #endif