/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
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+ *
* And Hey:
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*/
#include "typedefs.h"
typedef struct {
- int i,j;
- real dist;
+ int i, j;
+ real dist;
} t_dist;
typedef struct {
- int conf,clust;
+ int conf, clust;
} t_clustid;
typedef struct {
- int n1,nn;
- int *m_ind;
- gmx_bool b1D;
- real emat,minrms,maxrms,sumrms;
- real *erow;
- real **mat;
+ int n1, nn;
+ int *m_ind;
+ gmx_bool b1D;
+ real emat, minrms, maxrms, sumrms;
+ real *erow;
+ real **mat;
} t_mat;
/* The matrix is indexed using the matrix index */
-#define EROW(m,i) m->erow[i]
+#define EROW(m, i) m->erow[i]
-extern t_mat *init_mat(int n1,gmx_bool b1D);
+extern t_mat *init_mat(int n1, gmx_bool b1D);
-extern void enlarge_mat(t_mat *m,int deltan);
+extern void enlarge_mat(t_mat *m, int deltan);
extern void reset_index(t_mat *m);
-extern void swap_rows(t_mat *m,int isw,int jsw);
+extern void swap_rows(t_mat *m, int isw, int jsw);
-extern void set_mat_entry(t_mat *m,int i,int j,real val);
+extern void set_mat_entry(t_mat *m, int i, int j, real val);
extern void done_mat(t_mat **m);
-extern real row_energy(int n1,int row,real *mat);
+extern real row_energy(int n1, int row, real *mat);
extern real mat_energy(t_mat *mat);
extern void swap_mat(t_mat *m);
-extern void low_rmsd_dist(const char *fn,real maxrms,int nn,real **mat,
+extern void low_rmsd_dist(const char *fn, real maxrms, int nn, real **mat,
const output_env_t oenv);
-extern void rmsd_distribution(const char *fn,t_mat *m,const output_env_t oenv);
+extern void rmsd_distribution(const char *fn, t_mat *m, const output_env_t oenv);
extern t_clustid *new_clustid(int n1);