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37 /*! \libinternal \file
39 * Declares functions for handling orientation restraints.
42 * \ingroup module_listed_forces
44 #ifndef GMX_LISTED_FORCES_ORIRES_H
45 #define GMX_LISTED_FORCES_ORIRES_H
49 #include "gromacs/topology/ifunc.h"
52 struct gmx_multisim_t;
62 * Decides whether orientation restraints can work, and initializes
63 * all the orientation restraint stuff in *od (and assumes *od is
65 * If orientation restraint are used, globalState is read and modified
66 * on the master rank (which is the only rank, since orientation
67 * restraints can not run in parallel).
69 void init_orires(FILE *fplog,
70 const gmx_mtop_t *mtop,
73 const gmx_multisim_t *ms,
78 * Calculates the time averaged D matrices, the S matrix for each experiment.
80 * Returns the weighted RMS deviation of the orientation restraints.
82 real calc_orires_dev(const gmx_multisim_t *ms,
83 int nfa, const t_iatom fa[], const t_iparams ip[],
84 const t_mdatoms *md, const rvec x[],
85 const t_pbc *pbc, t_fcdata *fcd, history_t *hist);
88 * Diagonalizes the order tensor(s) of the orienation restraints.
90 * For each experiment eig containts first 3 eigenvalues and then
91 * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
93 void diagonalize_orires_tensors(t_oriresdata *od);
95 //! Prints order parameter, eigenvalues and eigenvectors to the log file.
96 void print_orires_log(FILE *log, t_oriresdata *od);
98 //! Calculates the orientation restraint forces.
99 real orires(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
100 const rvec x[], rvec4 f[], rvec fshift[],
101 const t_pbc *pbc, const t_graph *g,
102 real lambda, real *dvdlambda,
103 const t_mdatoms *md, t_fcdata *fcd,
104 int *global_atom_index);
106 //! Copies the new time averages that have been calculated in calc_orires_dev.
107 void update_orires_history(const t_fcdata *fcd, history_t *hist);