return handles;
}
-typedef struct
+struct gmx_cmapdata_t
{
- real *cmap; /* Has length 4*grid_spacing*grid_spacing, */
+ std::vector<real> cmap; /* Has length 4*grid_spacing*grid_spacing, */
/* there are 4 entries for each cmap type (V,dVdx,dVdy,d2dVdxdy) */
-} gmx_cmapdata_t;
+};
-typedef struct gmx_cmap_t
+struct gmx_cmap_t
{
- int ngrid; /* Number of allocated cmap (cmapdata_t ) grids */
- int grid_spacing; /* Grid spacing */
- gmx_cmapdata_t *cmapdata; /* Pointer to grid with actual, pre-interpolated data */
-} gmx_cmap_t;
+ int grid_spacing; /* Grid spacing */
+ std::vector<gmx_cmapdata_t> cmapdata; /* Lists of grids with actual, pre-interpolated data */
+};
/* Struct that holds all force field parameters for the simulated system */
t_functype *functype;
t_iparams *iparams;
real fudgeQQ;
- gmx_cmap_t cmap_grid;
+ gmx_cmap_t *cmap_grid;
t_iparams *iparams_posres, *iparams_fbposres;
int iparams_posres_nalloc, iparams_fbposres_nalloc;