/** Position calculation collection to use. */
gmx::PositionCalculationCollection *pcc;
/** Index group for which the center should be evaluated. */
- gmx_ana_index_t g;
+ gmx_ana_index_t g;
/** Position evaluation data structure. */
- gmx_ana_poscalc_t *pc;
+ gmx_ana_poscalc_t *pc;
/** true if periodic boundary conditions should be used. */
- bool bPBC;
+ bool bPBC;
/** Type of positions to calculate. */
- char *type;
+ char *type;
/** Flags for the position calculation. */
- int flags;
+ int flags;
} t_methoddata_pos;
/** Allocates data for position evaluation selection methods. */
&init_kwpos,
&init_output_pos,
&free_data_pos,
- NULL,
+ NULL,
&evaluate_pos,
- NULL,
+ NULL,
{NULL, 0, NULL},
};
&init_cog,
&init_output_pos,
&free_data_pos,
- NULL,
+ NULL,
&evaluate_pos,
- NULL,
+ NULL,
{"cog of ATOM_EXPR [pbc]", 0, NULL},
};
&init_com,
&init_output_pos,
&free_data_pos,
- NULL,
+ NULL,
&evaluate_pos,
- NULL,
+ NULL,
{"com of ATOM_EXPR [pbc]", 0, NULL},
};
t_methoddata_pos *d = (t_methoddata_pos *)data;
d->flags = (param[0].flags & SPAR_DYNAMIC) ? POS_DYNAMIC : 0;
- d->pc = d->pcc->createCalculation(d->bPBC ? POS_ALL_PBC : POS_ALL, d->flags);
+ d->pc = d->pcc->createCalculation(d->bPBC ? POS_ALL_PBC : POS_ALL, d->flags);
gmx_ana_poscalc_set_maxindex(d->pc, &d->g);
}
d->flags = (param[0].flags & SPAR_DYNAMIC) ? POS_DYNAMIC : 0;
d->flags |= POS_MASS;
- d->pc = d->pcc->createCalculation(d->bPBC ? POS_ALL_PBC : POS_ALL, d->flags);
+ d->pc = d->pcc->createCalculation(d->bPBC ? POS_ALL_PBC : POS_ALL, d->flags);
gmx_ana_poscalc_set_maxindex(d->pc, &d->g);
}