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43 #include "../fileio/filenm.h"
50 /* This file contains datatypes and function declarations necessary
51 for mdrun to interface with the pull code */
53 /* Get the distance to the reference and deviation for pull coord coord_ind */
54 void get_pull_coord_distance(const t_pull *pull,
56 const t_pbc *pbc, double t,
57 dvec dr, double *dev);
59 /* Set the all the pull forces to zero */
60 void clear_pull_forces(t_pull *pull);
62 /* Determine the COM pull forces and add them to f, return the potential */
63 real pull_potential(int ePull, t_pull *pull, t_mdatoms *md, t_pbc *pbc,
64 t_commrec *cr, double t, real lambda,
65 rvec *x, rvec *f, tensor vir, real *dvdlambda);
67 /* Constrain the coordinates xp in the directions in x
68 * and also constrain v when v!=NULL.
70 void pull_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
71 t_commrec *cr, double dt, double t,
72 rvec *x, rvec *xp, rvec *v, tensor vir);
74 /* Make a selection of the home atoms for all pull groups.
75 * Should be called at every domain decomposition.
77 void dd_make_local_pull_groups(gmx_domdec_t *dd,
78 t_pull *pull, t_mdatoms *md);
80 /* get memory and initialize the fields of pull that still need it, and
81 do runtype specific initialization */
82 void init_pull(FILE *fplog,
83 t_inputrec *ir, /* the inputrec */
85 const t_filenm fnm[], /* standard filename struct */
86 gmx_mtop_t *mtop, /* the topology of the whole system */
87 t_commrec * cr, /* struct for communication info */
88 const output_env_t oenv, /* output options */
89 real lambda, /* FEP lambda */
90 gmx_bool bOutFile, /* open output files */
93 /* Close the pull output files */
94 void finish_pull(t_pull *pull);
96 /* Print the pull output (x and/or f) */
97 void pull_print_output(t_pull *pull, gmx_int64_t step, double time);
101 /* Calculates centers of mass all pull groups */
102 void pull_calc_coms(t_commrec *cr,
103 t_pull *pull, /* the pull group */
104 t_mdatoms *md, /* all atoms */
106 double t, /* only used for cylinder ref. */
107 rvec x[], /* local coordinates */
108 rvec *xp /* updated x, can be NULL */