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38 /*! \libinternal \file
40 * Declares functions for handling distance restraints.
43 * \ingroup module_listed_forces
45 #ifndef GMX_LISTED_FORCES_DISRE_H
46 #define GMX_LISTED_FORCES_DISRE_H
50 #include "gromacs/topology/ifunc.h"
51 #include "gromacs/utility/basedefinitions.h"
52 #include "gromacs/utility/gmxmpi.h"
55 struct gmx_multisim_t;
66 //! Whether distance restraints are called from mdrun or from an analysis tool
67 enum class DisResRunMode
74 * Initiates *disresdata.
76 * Must be called once, nbonds is the number
77 * of iatoms in the ilist of the idef struct.
78 * When time averaging is used, the history is initialized in state,
79 * unless it was read before from a checkpoint file.
80 * The implementation of distance restraints with -multidir
81 * must differ according to whether REMD is active.
83 void init_disres(FILE* fplog,
84 const gmx_mtop_t* mtop,
86 DisResRunMode disResRunMode,
89 MPI_Comm communicator,
90 const gmx_multisim_t* ms,
91 t_disresdata* disresdata,
96 * Calculates r and r^-3 (inst. and time averaged) for all pairs
97 * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
99 void calc_disres_R_6(const t_commrec* cr,
100 const gmx_multisim_t* ms,
105 t_disresdata* disresdata,
106 const history_t* hist);
108 //! Calculates the distance restraint forces, return the potential.
109 real ta_disres(int nfa,
110 const t_iatom forceatoms[],
111 const t_iparams ip[],
120 int* global_atom_index);
122 //! Copies the new time averages that have been calculated in calc_disres_R_6.
123 void update_disres_history(const t_disresdata& disresdata, history_t* hist);