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36 * \brief API for on-line calculation of displacements.
38 * The API is documented in more detail on a separate page:
41 * The functions within this file can be used and developed independently of
42 * the other parts of the library.
43 * Other parts of the library do not reference these functions.
45 #ifndef DISPLACEMENT_H
46 #define DISPLACEMENT_H
55 /** Data structure for displacement calculation. */
56 typedef struct gmx_ana_displ_t gmx_ana_displ_t;
60 /** Allocates memory for displacement calculation. */
62 gmx_ana_displ_create(gmx_ana_displ_t **d, int nmax, real tmax);
63 /** Initializes displacement calculation for a frame. */
65 gmx_ana_displ_start_frame(gmx_ana_displ_t *d, real t);
66 /** Returns the number of steps corresponding to a given time interval. */
68 gmx_ana_displ_time_to_steps(gmx_ana_displ_t *d, real time, int *nsteps);
69 /** Stores the position of a particle for displacement calculation. */
71 gmx_ana_displ_store(gmx_ana_displ_t *d, atom_id id, rvec x, gmx_bool bPres);
72 /** Convenience function for storing an array of particle positions for displacement calculation. */
74 gmx_ana_displ_store_array(gmx_ana_displ_t *d, int n, atom_id id[], rvec x[]);
75 /** Stores an array of particle positions for displacement calculation, including unselected particles. */
77 gmx_ana_displ_store_all(gmx_ana_displ_t *d, atom_id id[], rvec x[]);
78 /** Convenience function for storing a set of positions from \c gmx_ana_pos_t. */
80 gmx_ana_displ_store_pos(gmx_ana_displ_t *d, struct gmx_ana_pos_t *p);
81 /** Calculates the displacement vector for a particle. */
83 gmx_ana_displ_vector(gmx_ana_displ_t *d, int step, t_pbc *pbc,
84 atom_id id, rvec x, rvec xout, gmx_bool *pout);
85 /** Calculates the displacement vectors for a list of particles. */
87 gmx_ana_displ_vectors(gmx_ana_displ_t *d, int step, t_pbc *pbc,
88 int n, atom_id id[], rvec x[],
89 rvec xout[], gmx_bool *pout);
90 /** Calculates the displacement vectors for all particles, including unselected. */
92 gmx_ana_displ_vectors_all(gmx_ana_displ_t *d, int step, t_pbc *pbc,
93 rvec x[], rvec xout[], gmx_bool *pout);
94 /** Frees the memory allocated for displacement calculation. */
96 gmx_ana_displ_free(gmx_ana_displ_t *d);