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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;
68 * Decides whether orientation restraints can work, and initializes
69 * all the orientation restraint stuff in *od (and assumes *od is
71 * If orientation restraint are used, globalState is read and modified
72 * on the master rank (which is the only rank, since orientation
73 * restraints can not run in parallel).
75 void init_orires(FILE* fplog,
76 const gmx_mtop_t* mtop,
79 const gmx_multisim_t* ms,
84 * Calculates the time averaged D matrices, the S matrix for each experiment.
86 * Returns the weighted RMS deviation of the orientation restraints.
88 real calc_orires_dev(const gmx_multisim_t* ms,
93 gmx::ArrayRef<const gmx::RVec> xWholeMolecules,
96 t_oriresdata* oriresdata,
100 * Diagonalizes the order tensor(s) of the orienation restraints.
102 * For each experiment eig containts first 3 eigenvalues and then
103 * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
105 void diagonalize_orires_tensors(t_oriresdata* od);
107 //! Prints order parameter, eigenvalues and eigenvectors to the log file.
108 void print_orires_log(FILE* log, t_oriresdata* od);
110 //! Calculates the orientation restraint forces.
112 const t_iatom forceatoms[],
113 const t_iparams ip[],
122 int* global_atom_index);
124 //! Copies the new time averages that have been calculated in calc_orires_dev.
125 void update_orires_history(const t_oriresdata& oriresdata, history_t* hist);