src/tools/cmat.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29
  30 #ifndef _cmat_h
  31 #define _cmat_h
  32
  33 static char *SRCID_cmat_h = "$Id$";
  34
  35 #include "typedefs.h"
  36
  37 typedef struct {
  38   int  i,j;
  39   real dist;
  40 } t_dist;
  41
  42 typedef struct {
  43   int  conf,clust;
  44 } t_clustid;
  45
  46 typedef struct {
  47   int  n1,nn;
  48   int  *m_ind;
  49   bool b1D;
  50   real emat,maxrms,sumrms;
  51   real *erow;
  52   real **mat;
  53 } t_mat;
  54
  55 /* The matrix is indexed using the matrix index */
  56 #define EROW(m,i)  m->erow[i]
  57
  58 extern real **mk_matrix(int n1,bool b1D);
  59
  60 extern void done_matrix(int n1,real ***m);
  61
  62 extern t_mat *init_mat(int n1,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,int m_ind[]);
  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(char *fn,real maxrms,int nn,real **mat);
  81
  82 extern void rmsd_distribution(char *fn,t_mat *m);
  83
  84 extern t_clustid *new_clustid(int n1);
  85
  86 #endif
  87
  88
  89