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 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
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  17  * If you want to redistribute modifications, please consider that
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  22  * files - if they are missing, get the official version at www.gromacs.org.
  23  *
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  31  */
  32
  33 #ifndef _cmat_h
  34 #define _cmat_h
  35
  36 static char *SRCID_cmat_h = "$Id$";
  37 #include "typedefs.h"
  38
  39 typedef struct {
  40   int  i,j;
  41   real dist;
  42 } t_dist;
  43
  44 typedef struct {
  45   int  conf,clust;
  46 } t_clustid;
  47
  48 typedef struct {
  49   int  n1,nn;
  50   int  *m_ind;
  51   bool b1D;
  52   real emat,minrms,maxrms,sumrms;
  53   real *erow;
  54   real **mat;
  55 } t_mat;
  56
  57 /* The matrix is indexed using the matrix index */
  58 #define EROW(m,i)  m->erow[i]
  59
  60 extern t_mat *init_mat(int n1,bool b1D);
  61
  62 extern void enlarge_mat(t_mat *m,int deltan);
  63
  64 extern void reset_index(t_mat *m);
  65
  66 extern void swap_rows(t_mat *m,int isw,int jsw);
  67
  68 extern void set_mat_entry(t_mat *m,int i,int j,real val);
  69
  70 extern void done_mat(t_mat **m);
  71
  72 extern real row_energy(int n1,int row,real *mat);
  73
  74 extern real mat_energy(t_mat *mat);
  75
  76 extern void swap_mat(t_mat *m);
  77
  78 extern void low_rmsd_dist(char *fn,real maxrms,int nn,real **mat);
  79
  80 extern void rmsd_distribution(char *fn,t_mat *m);
  81
  82 extern t_clustid *new_clustid(int n1);
  83
  84 #endif