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