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38 /*! \libinternal \file
42 * This file contains datatypes and function declarations for internal
50 #ifndef GMX_PULLING_PULL_INTERNAL_H
51 #define GMX_PULLING_PULL_INTERNAL_H
53 #include "gromacs/legacyheaders/typedefs.h"
60 epgrppbcNONE, epgrppbcREFAT, epgrppbcCOS
67 gmx_bool bCalcCOM; /* Calculate COM? Not if only used as cylinder group */
68 int epgrppbc; /* The type of pbc for this pull group, see enum above */
70 int nat_loc; /* Number of local pull atoms */
71 int nalloc_loc; /* Allocation size for ind_loc and weight_loc */
72 atom_id *ind_loc; /* Local pull indices */
73 real *weight_loc; /* Weights for the local indices */
75 real mwscale; /* mass*weight scaling factor 1/sum w m */
76 real wscale; /* scaling factor for the weights: sum w m/sum w w m */
77 real invtm; /* inverse total mass of the group: 1/wscale sum w m */
78 dvec *mdw; /* mass*gradient(weight) for atoms */
79 double *dv; /* distance to the other group along vec */
80 dvec x; /* center of mass before update */
81 dvec xp; /* center of mass after update before constraining */
87 t_pull_coord params; /* Pull coordinate (constant) parameters */
89 double value_ref; /* The reference value, usually init+rate*t */
90 double value; /* The current value of the coordinate */
91 dvec dr; /* The distance from the reference group */
92 rvec vec; /* The pull direction */
93 double vec_len; /* Length of vec for direction-relative */
94 dvec ffrad; /* conversion factor from vec to radial force */
95 double cyl_dev; /* The deviation from the reference position */
96 double f_scal; /* Scalar force for directional pulling */
97 dvec f; /* force due to the pulling/constraining */
103 pull_params_t params; /* The pull parameters, from inputrec */
105 gmx_bool bPotential; /* Are there coordinates with potential? */
106 gmx_bool bConstraint; /* Are there constrained coordinates? */
108 int ePBC; /* the boundary conditions */
109 int npbcdim; /* do pbc in dims 0 <= dim < npbcdim */
110 gmx_bool bRefAt; /* do we need reference atoms for a group COM ? */
111 int cosdim; /* dimension for cosine weighting, -1 if none */
113 int ngroup; /* Number of pull groups */
114 int ncoord; /* Number of pull coordinates */
115 pull_group_work_t *group; /* The pull group param and work data */
116 pull_group_work_t *dyna; /* Dynamic groups for geom=cylinder */
117 pull_coord_work_t *coord; /* The pull group param and work data */
119 gmx_bool bCylinder; /* Is group 0 a cylinder group? */
120 gmx_bool bSetPBCatoms; /* Do we need to set x_pbc for the groups? */
122 rvec *rbuf; /* COM calculation buffer */
123 dvec *dbuf; /* COM calculation buffer */
124 double *dbuf_cyl; /* cylinder ref. groups COM calculation buffer */
125 FILE *out_x; /* Output file for pull data */
126 FILE *out_f; /* Output file for pull data */