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38 #ifndef GMX_MDLIB_FORCE_H
39 #define GMX_MDLIB_FORCE_H
41 #include "gromacs/math/arrayrefwithpadding.h"
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/utility/arrayref.h"
45 class DDBalanceRegionHandler;
47 struct gmx_enerdata_t;
49 struct SimulationGroups;
50 struct gmx_localtop_t;
51 struct gmx_multisim_t;
70 class ForceWithVirial;
72 class MdrunScheduleWorkload;
77 void do_force(FILE* log,
79 const gmx_multisim_t* ms,
80 const t_inputrec* inputrec,
82 gmx_enfrot* enforcedRotation,
83 gmx::ImdSession* imdSession,
87 gmx_wallcycle* wcycle,
88 const gmx_localtop_t* top,
90 gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
92 gmx::ArrayRefWithPadding<gmx::RVec> force,
94 const t_mdatoms* mdatoms,
95 gmx_enerdata_t* enerd,
97 gmx::ArrayRef<real> lambda,
100 gmx::MdrunScheduleWorkload* runScheduleWork,
101 const gmx_vsite_t* vsite,
106 const DDBalanceRegionHandler& ddBalanceRegionHandler);
108 /* Communicate coordinates (if parallel).
109 * Do neighbor searching (if necessary).
111 * Communicate forces (if parallel).
112 * Spread forces for vsites (if present).
114 * f is always required.
118 void do_force_lowlevel(t_forcerec* fr,
119 const t_inputrec* ir,
122 const gmx_multisim_t* ms,
124 gmx_wallcycle* wcycle,
126 gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
128 gmx::ForceOutputs* forceOutputs,
129 gmx_enerdata_t* enerd,
133 const t_graph* graph,
135 const gmx::StepWorkload& stepWork,
136 const DDBalanceRegionHandler& ddBalanceRegionHandler);
137 /* Call all the force routines */