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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;
54 class InteractionDefinitions;
67 class ForceWithVirial;
69 class MdrunScheduleWorkload;
72 class VirtualSitesHandler;
75 void do_force(FILE* log,
77 const gmx_multisim_t* ms,
78 const t_inputrec* inputrec,
80 gmx_enfrot* enforcedRotation,
81 gmx::ImdSession* imdSession,
85 gmx_wallcycle* wcycle,
86 const gmx_localtop_t* top,
88 gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
90 gmx::ArrayRefWithPadding<gmx::RVec> force,
92 const t_mdatoms* mdatoms,
93 gmx_enerdata_t* enerd,
94 gmx::ArrayRef<real> lambda,
96 gmx::MdrunScheduleWorkload* runScheduleWork,
97 gmx::VirtualSitesHandler* vsite,
102 const DDBalanceRegionHandler& ddBalanceRegionHandler);
104 /* Communicate coordinates (if parallel).
105 * Do neighbor searching (if necessary).
107 * Communicate forces (if parallel).
108 * Spread forces for vsites (if present).
110 * f is always required.
114 /* Compute listed forces, Ewald, PME corrections add when (when used).
116 * xWholeMolecules only needs to contain whole molecules when orientation
117 * restraints need to be computed and can be empty otherwise.
119 void do_force_lowlevel(t_forcerec* fr,
120 const t_inputrec* ir,
122 const gmx_multisim_t* ms,
124 gmx_wallcycle* wcycle,
126 gmx::ArrayRefWithPadding<const gmx::RVec> coordinates,
127 gmx::ArrayRef<const gmx::RVec> xWholeMolecules,
129 gmx::ForceOutputs* forceOutputs,
130 gmx_enerdata_t* enerd,
134 const gmx::StepWorkload& stepWork,
135 const DDBalanceRegionHandler& ddBalanceRegionHandler);
136 /* Call all the force routines */