/usr/include/gromacs/topology/block.h is in libgromacs-dev 2016.1-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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* This file is part of the GROMACS molecular simulation package.
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#ifndef GMX_TOPOLOGY_BLOCK_H
#define GMX_TOPOLOGY_BLOCK_H
#include <stdio.h>
#include "gromacs/utility/basedefinitions.h"
#ifdef __cplusplus
extern "C" {
#endif
/* the block structure points into an array (usually of ints).
It is a list of starting indices for objects of consecutive ids, such
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 t_block
{
int nr; /* The number of blocks */
int *index; /* Array of indices (dim: nr+1) */
int nalloc_index; /* The allocation size for index */
} t_block;
typedef struct t_blocka
{
int nr; /* The number of blocks */
int *index; /* Array of indices in a (dim: nr+1) */
int nra; /* The number of atoms */
int *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;
void init_block(t_block *block);
void init_blocka(t_blocka *block);
t_blocka *new_blocka(void);
/* allocate new block */
void done_block(t_block *block);
void done_blocka(t_blocka *block);
void copy_blocka(const t_blocka *src, t_blocka *dest);
void stupid_fill_block(t_block *grp, int natom, gmx_bool bOneIndexGroup);
/* Fill a block structure with numbers identical to the index
* (0, 1, 2, .. natom-1)
* If bOneIndexGroup, then all atoms are lumped in one index group,
* otherwise there is one atom per index entry
*/
void stupid_fill_blocka(t_blocka *grp, int natom);
/* Fill a block structure with numbers identical to the index
* (0, 1, 2, .. natom-1)
* There is one atom per index entry
*/
void pr_block(FILE *fp, int indent, const char *title, const t_block *block, gmx_bool bShowNumbers);
void pr_blocka(FILE *fp, int indent, const char *title, const t_blocka *block, gmx_bool bShowNumbers);
#ifdef __cplusplus
}
#endif
#endif
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