Reduced includes of common headers in headers
[gromacs.git] / src / gromacs / mdlib / mdsetup.h
blobb4a1dbd2173962a759fb9f88be0c2d87405582a2
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35 #ifndef GMX_MDLIB_MDSETUP_H
36 #define GMX_MDLIB_MDSETUP_H
38 struct gmx_localtop_t;
39 struct gmx_mtop_t;
40 struct gmx_shellfc_t;
41 struct gmx_vsite_t;
42 struct t_commrec;
43 struct t_forcerec;
44 struct t_graph;
45 struct t_inputrec;
47 namespace gmx
49 class MDAtoms;
52 /*! \brief Sets atom data for several MD algorithms
54 * Most MD algorithms require two different setup calls:
55 * one for initialization and parameter setting and one for atom data setup.
56 * This routine sets the atom data for the (locally available) atoms.
57 * This is called at the start of serial runs and during domain decomposition.
59 * \param[in] cr Communication record
60 * \param[in] ir Input parameter record
61 * \param[in] top_global The global topology
62 * \param[in,out] top The local topology
63 * \param[in,out] fr The force calculation parameter/data record
64 * \param[out] graph The molecular graph, can be NULL
65 * \param[out] mdAtoms The MD atom data
66 * \param[in,out] vsite The virtual site data, can be NULL
67 * \param[in,out] shellfc The shell/flexible-constraint data, can be NULL
69 void mdAlgorithmsSetupAtomData(t_commrec *cr,
70 const t_inputrec *ir,
71 const gmx_mtop_t *top_global,
72 gmx_localtop_t *top,
73 t_forcerec *fr,
74 t_graph **graph,
75 gmx::MDAtoms *mdAtoms,
76 gmx_vsite_t *vsite,
77 gmx_shellfc_t *shellfc);
79 #endif