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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"
54 struct gmx_multisim_t;
62 * Initiates *fcd data.
64 * Must be called once, nbonds is the number
65 * of iatoms in the ilist of the idef struct.
66 * When time averaging is used, the history is initialized in state,
67 * unless it was read before from a checkpoint file.
68 * The implementation of distance restraints with -multidir
69 * must differ according to whether REMD is active.
71 void init_disres(FILE* fplog,
72 const gmx_mtop_t* mtop,
75 const gmx_multisim_t* ms,
81 * Calculates r and r^-3 (inst. and time averaged) for all pairs
82 * and the ensemble averaged r^-6 (inst. and time averaged) for all restraints
84 void calc_disres_R_6(const t_commrec* cr,
85 const gmx_multisim_t* ms,
93 //! Calculates the distance restraint forces, return the potential.
94 real ta_disres(int nfa,
95 const t_iatom forceatoms[],
105 int* global_atom_index);
107 //! Copies the new time averages that have been calculated in calc_disres_R_6.
108 void update_disres_history(const t_fcdata* fcd, history_t* hist);