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38 /*! \libinternal \file
40 * Declares functions for handling orientation restraints.
43 * \ingroup module_listed_forces
45 #ifndef GMX_LISTED_FORCES_ORIRES_H
46 #define GMX_LISTED_FORCES_ORIRES_H
50 #include "gromacs/topology/ifunc.h"
53 struct gmx_multisim_t;
63 * Decides whether orientation restraints can work, and initializes
64 * all the orientation restraint stuff in *od (and assumes *od is
66 * If orientation restraint are used, globalState is read and modified
67 * on the master rank (which is the only rank, since orientation
68 * restraints can not run in parallel).
70 void init_orires(FILE* fplog,
71 const gmx_mtop_t* mtop,
74 const gmx_multisim_t* ms,
79 * Calculates the time averaged D matrices, the S matrix for each experiment.
81 * Returns the weighted RMS deviation of the orientation restraints.
83 real calc_orires_dev(const gmx_multisim_t* ms,
94 * Diagonalizes the order tensor(s) of the orienation restraints.
96 * For each experiment eig containts first 3 eigenvalues and then
97 * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
99 void diagonalize_orires_tensors(t_oriresdata* od);
101 //! Prints order parameter, eigenvalues and eigenvectors to the log file.
102 void print_orires_log(FILE* log, t_oriresdata* od);
104 //! Calculates the orientation restraint forces.
106 const t_iatom forceatoms[],
107 const t_iparams ip[],
117 int* global_atom_index);
119 //! Copies the new time averages that have been calculated in calc_orires_dev.
120 void update_orires_history(const t_fcdata* fcd, history_t* hist);