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/*
*
* 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.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* 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
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _rdgroup_h
#define _rdgroup_h
#include "typedefs.h"
#ifdef __cplusplus
extern "C" {
#endif
void check_index(char *gname,int n,atom_id index[],
char *traj,int natoms);
/* Checks if any index is smaller than zero or larger than natoms,
* if so a fatal_error is given with the gname (if gname=NULL, "Index" is used)
* and traj (if traj=NULL, "the trajectory" is used).
*/
void rd_index(const char *statfile,int ngrps,int isize[],
atom_id *index[],char *grpnames[]);
/* Assume the group file is generated, so the
* format need not be user-friendly. The format is:
* nr of groups, total nr of atoms
* for each group: name nr of element, elements
* The function opens a file, reads ngrps groups, puts the
* sizes in isize, the atom_id s in index and the names of
* the groups in grpnames.
*
* It is also assumed, that when ngrps groups are requested
* memory has been allocated for ngrps index arrays, and that
* the dimension of the isize and grpnames arrays are ngrps.
*/
void rd_index_nrs(char *statfile,int ngrps,int isize[],
atom_id *index[],char *grpnames[],int grpnr[]);
/* the same but also reads the number of the selected group*/
void get_index(t_atoms *atoms, const char *fnm, int ngrps,
int isize[], atom_id *index[],char *grpnames[]);
/* Does the same as rd_index, but if the fnm pointer is NULL it
* will not read from fnm, but it will make default index groups
* for the atoms in *atoms.
*/
#ifdef __cplusplus
}
#endif
#endif /* _rdgroup_h */
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