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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;
55 class InteractionDefinitions;
69 class ForceWithVirial;
71 class MdrunScheduleWorkload;
76 void do_force(FILE* log,
78 const gmx_multisim_t* ms,
79 const t_inputrec* inputrec,
81 gmx_enfrot* enforcedRotation,
82 gmx::ImdSession* imdSession,
86 gmx_wallcycle* wcycle,
87 const gmx_localtop_t* top,
89 gmx::ArrayRefWithPadding<gmx::RVec> coordinates,
91 gmx::ArrayRefWithPadding<gmx::RVec> force,
93 const t_mdatoms* mdatoms,
94 gmx_enerdata_t* enerd,
96 gmx::ArrayRef<real> lambda,
98 gmx::MdrunScheduleWorkload* runScheduleWork,
99 const gmx_vsite_t* vsite,
104 const DDBalanceRegionHandler& ddBalanceRegionHandler);
106 /* Communicate coordinates (if parallel).
107 * Do neighbor searching (if necessary).
109 * Communicate forces (if parallel).
110 * Spread forces for vsites (if present).
112 * f is always required.
116 /* Compute listed forces, Ewald, PME corrections add when (when used).
118 * xWholeMolecules only needs to contain whole molecules when orientation
119 * restraints need to be computed and can be empty otherwise.
121 void do_force_lowlevel(t_forcerec* fr,
122 const t_inputrec* ir,
123 const InteractionDefinitions& idef,
125 const gmx_multisim_t* ms,
127 gmx_wallcycle* wcycle,
129 gmx::ArrayRefWithPadding<const gmx::RVec> coordinates,
130 gmx::ArrayRef<const gmx::RVec> xWholeMolecules,
132 gmx::ForceOutputs* forceOutputs,
133 gmx_enerdata_t* enerd,
138 const gmx::StepWorkload& stepWork,
139 const DDBalanceRegionHandler& ddBalanceRegionHandler);
140 /* Call all the force routines */