include/displacement.h

   1 /*
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  31 /*! \file
  32  * \brief API for on-line calculation of displacements.
  33  *
  34  * The API is documented in more detail on a separate page:
  35  * \ref displacements
  36  *
  37  * The functions within this file can be used and developed independently of
  38  * the other parts of the library.
  39  * Other parts of the library do not reference these functions.
  40  */
  41 #ifndef DISPLACEMENT_H
  42 #define DISPLACEMENT_H
  43
  44 #include "typedefs.h"
  45
  46 #ifdef __cplusplus
  47 extern "C"
  48 {
  49 #endif
  50
  51 /** Data structure for displacement calculation. */
  52 typedef struct gmx_ana_displ_t gmx_ana_displ_t;
  53
  54 struct gmx_ana_pos_t;
  55
  56 /** Allocates memory for displacement calculation. */
  57 int
  58 gmx_ana_displ_create(gmx_ana_displ_t **d, int nmax, real tmax);
  59 /** Initializes displacement calculation for a frame. */
  60 int
  61 gmx_ana_displ_start_frame(gmx_ana_displ_t *d, real t);
  62 /** Returns the number of steps corresponding to a given time interval. */
  63 int
  64 gmx_ana_displ_time_to_steps(gmx_ana_displ_t *d, real time, int *nsteps);
  65 /** Stores the position of a particle for displacement calculation. */
  66 int
  67 gmx_ana_displ_store(gmx_ana_displ_t *d, atom_id id, rvec x, gmx_bool bPres);
  68 /** Convenience function for storing an array of particle positions for displacement calculation. */
  69 int
  70 gmx_ana_displ_store_array(gmx_ana_displ_t *d, int n, atom_id id[], rvec x[]);
  71 /** Stores an array of particle positions for displacement calculation, including unselected particles. */
  72 int
  73 gmx_ana_displ_store_all(gmx_ana_displ_t *d, atom_id id[], rvec x[]);
  74 /** Convenience function for storing a set of positions from \c gmx_ana_pos_t. */
  75 int
  76 gmx_ana_displ_store_pos(gmx_ana_displ_t *d, struct gmx_ana_pos_t *p);
  77 /** Calculates the displacement vector for a particle. */
  78 int
  79 gmx_ana_displ_vector(gmx_ana_displ_t *d, int step, t_pbc *pbc,
  80                      atom_id id, rvec x, rvec xout, gmx_bool *pout);
  81 /** Calculates the displacement vectors for a list of particles. */
  82 int
  83 gmx_ana_displ_vectors(gmx_ana_displ_t *d, int step, t_pbc *pbc,
  84                       int n, atom_id id[], rvec x[],
  85                       rvec xout[], gmx_bool *pout);
  86 /** Calculates the displacement vectors for all particles, including unselected. */
  87 int
  88 gmx_ana_displ_vectors_all(gmx_ana_displ_t *d, int step, t_pbc *pbc,
  89                           rvec x[], rvec xout[], gmx_bool *pout);
  90 /** Frees the memory allocated for displacement calculation. */
  91 void
  92 gmx_ana_displ_free(gmx_ana_displ_t *d);
  93
  94 #ifdef __cplusplus
  95 }
  96 #endif
  97
  98 #endif