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45 typedef struct gmx_rmpbc *gmx_rmpbc_t;
47 gmx_rmpbc_t gmx_rmpbc_init(t_idef *idef, int ePBC, int natoms);
49 void gmx_rmpbc_done(gmx_rmpbc_t gpbc);
51 void gmx_rmpbc(gmx_rmpbc_t gpbc, int natoms, matrix box, rvec x[]);
52 /* Correct coordinates x for atoms within every molecule for the periodic
53 * boundary conditions such that every molecule is whole.
54 * natoms is the size x and can be smaller than the number
55 * of atoms in idef, but should only contain complete molecules.
56 * When ePBC=-1, the type of pbc is guessed from the box matrix.
59 void gmx_rmpbc_copy(gmx_rmpbc_t gpbc, int natoms, matrix box, rvec x[],
61 /* As gmx_rmpbc, but outputs in x_s and does not modify x. */
63 void gmx_rmpbc_trxfr(gmx_rmpbc_t gpbc, t_trxframe *fr);
64 /* As gmx_rmpbc but operates on a t_trxframe data structure. */
66 /*void rm_pbc(t_idef *idef,int ePBC,int natoms,
67 matrix box,rvec x[],rvec x_s[]);*/
68 /* Convenience function that still holds a static variable. */
70 void rm_gropbc(t_atoms *atoms, rvec x[], matrix box);
71 /* Simple routine for use in analysis tools that just have a pdb or