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