/*
- *
+ *
* 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 -
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+ *
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* For more info, check our website at http://www.gromacs.org
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* And Hey:
* GRoups of Organic Molecules in ACtion for Science
*/
/* the block structure points into an array (usually of atom_ids).
It is a list of starting indices for objects of consecutive ids, such
- as molecules.
+ as molecules.
For example, if this block denotes molecules, then the first molecule
ranges from index[0] to index[1]-1 in the atom list.
This makes the mapping from atoms to molecules O(Nmolecules) instead
of O(Natoms) in size. */
typedef struct {
- int nr; /* The number of blocks */
- atom_id *index; /* Array of indices (dim: nr+1) */
- int nalloc_index; /* The allocation size for index */
+ int nr; /* The number of blocks */
+ atom_id *index; /* Array of indices (dim: nr+1) */
+ int nalloc_index; /* The allocation size for index */
} t_block;
typedef struct {
- int nr; /* The number of blocks */
- atom_id *index; /* Array of indices in a (dim: nr+1) */
- int nra; /* The number of atoms */
- atom_id *a; /* Array of atom numbers in each group */
- /* (dim: nra) */
- /* Block i (0<=i<nr) runs from */
- /* index[i] to index[i+1]-1. There will */
- /* allways be an extra entry in index */
- /* to terminate the table */
- int nalloc_index; /* The allocation size for index */
- int nalloc_a; /* The allocation size for a */
+ int nr; /* The number of blocks */
+ atom_id *index; /* Array of indices in a (dim: nr+1) */
+ int nra; /* The number of atoms */
+ atom_id *a; /* Array of atom numbers in each group */
+ /* (dim: nra) */
+ /* Block i (0<=i<nr) runs from */
+ /* index[i] to index[i+1]-1. There will */
+ /* allways be an extra entry in index */
+ /* to terminate the table */
+ int nalloc_index; /* The allocation size for index */
+ int nalloc_a; /* The allocation size for a */
} t_blocka;