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