/usr/include/gromacs/pbcutil/rmpbc.h is in libgromacs-dev 5.1.2-1ubuntu1.
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* This file is part of the GROMACS molecular simulation package.
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#ifndef GMX_PBCUTIL_RMPBC_H
#define GMX_PBCUTIL_RMPBC_H
#include "gromacs/math/vectypes.h"
#ifdef __cplusplus
extern "C" {
#endif
struct t_atoms;
struct t_idef;
struct t_trxframe;
typedef struct gmx_rmpbc *gmx_rmpbc_t;
gmx_rmpbc_t gmx_rmpbc_init(struct t_idef *idef, int ePBC, int natoms);
void gmx_rmpbc_done(gmx_rmpbc_t gpbc);
void gmx_rmpbc(gmx_rmpbc_t gpbc, int natoms, matrix box, rvec x[]);
/* Correct coordinates x for atoms within every molecule for the periodic
* boundary conditions such that every molecule is whole.
* natoms is the size x and can be smaller than the number
* of atoms in idef, but should only contain complete molecules.
* When ePBC=-1, the type of pbc is guessed from the box matrix.
*/
void gmx_rmpbc_copy(gmx_rmpbc_t gpbc, int natoms, matrix box, rvec x[],
rvec x_s[]);
/* As gmx_rmpbc, but outputs in x_s and does not modify x. */
void gmx_rmpbc_trxfr(gmx_rmpbc_t gpbc, struct t_trxframe *fr);
/* As gmx_rmpbc but operates on a t_trxframe data structure. */
void rm_gropbc(struct t_atoms *atoms, rvec x[], matrix box);
/* Simple routine for use in analysis tools that just have a pdb or
* similar file.
*/
#ifdef __cplusplus
}
#endif
#endif
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