Fixed many issues regarding to compilation with C++ and compilation in
[gromacs/rigid-bodies.git] / include / rmpbc.h
blob576fd13dc928a63fd3f8102be213338911ce473e
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36 #ifndef _rmpbc_h
37 #define _rmpbc_h
39 #ifdef HAVE_CONFIG_H
40 #include <config.h>
41 #endif
43 #include "typedefs.h"
45 #ifdef __cplusplus
46 extern "C" {
47 #endif
49 extern void rm_pbc(t_idef *idef,int ePBC,int natoms,matrix box,rvec x[],
50 rvec x_s[]);
51 /* Correct coordinates for atoms within every molecule for the periodic
52 * boundary conditions such that every molecule is whole.
53 * (note that mdrun only writes whole molecules)
54 * x are the input coordinates, x_s the shifted coordinates where
55 * the molecules are whole. x and x_s can be the same array.
56 * natoms is the size of x and x_s and can be smaller than the number
57 * of atoms in idef, but should only contain complete molecules.
58 * When ePBC=-1, the type of pbc is guessed from the box matrix.
61 extern void rm_gropbc(t_atoms *atoms,rvec x[],matrix box);
62 /* Simple routine for use in analysis tools that just have a pdb or
63 * similar file.
66 #ifdef __cplusplus
68 #endif
70 #endif /* _rmpbc_h */