}
void calc_electron_density(const char *fn, atom_id **index, int gnx[],
- real ***slDensity, int *nslices, t_topology *top,
+ double ***slDensity, int *nslices, t_topology *top,
int ePBC,
int axis, int nr_grps, real *slWidth,
t_electron eltab[], int nr,gmx_bool bCenter,
}
void calc_density(const char *fn, atom_id **index, int gnx[],
- real ***slDensity, int *nslices, t_topology *top, int ePBC,
+ double ***slDensity, int *nslices, t_topology *top, int ePBC,
int axis, int nr_grps, real *slWidth, gmx_bool bCenter,
const output_env_t oenv)
{
sfree(x0); /* free memory used by coordinate array */
}
-void plot_density(real *slDensity[], const char *afile, int nslices,
+void plot_density(double *slDensity[], const char *afile, int nslices,
int nr_grps, char *grpname[], real slWidth,
const char **dens_opt,
gmx_bool bSymmetrize, const output_env_t oenv)
"When calculating electron densities, atomnames are used instead of types. This is bad.",
};
- real **density; /* density per slice */
+ double **density; /* density per slice */
real slWidth; /* width of one slice */
char **grpname; /* groupnames */
int nr_electrons; /* nr. electrons */