#endif
typedef struct gmx_neutron_atomic_structurefactors_t {
- int nratoms;
- int *p; /* proton number */
- int *n; /* neuton number */
- double *slength; /* scattering length in fm */
- char **atomnm; /* atom symbol */
+ int nratoms;
+ int *p; /* proton number */
+ int *n; /* neuton number */
+ double *slength; /* scattering length in fm */
+ char **atomnm; /* atom symbol */
} gmx_neutron_atomic_structurefactors_t;
typedef struct gmx_sans_t {
- t_topology *top; /* topology */
- double *slength; /* scattering length for this topology */
+ t_topology *top; /* topology */
+ double *slength; /* scattering length for this topology */
} gmx_sans_t;
typedef struct gmx_radial_distribution_histogram_t {
- int grn; /* number of bins */
- double binwidth; /* bin size */
- double *r; /* Distances */
- double *gr; /* Probability */
+ int grn; /* number of bins */
+ double binwidth; /* bin size */
+ double *r; /* Distances */
+ double *gr; /* Probability */
} gmx_radial_distribution_histogram_t;
typedef struct gmx_static_structurefactor_t {
- int qn; /* number of items */
- double *s; /* scattering */
- double *q; /* q vectors */
- double qstep; /* q increment */
+ int qn; /* number of items */
+ double *s; /* scattering */
+ double *q; /* q vectors */
+ double qstep; /* q increment */
} gmx_static_structurefactor_t;
void check_binwidth(real binwidth);
gmx_sans_t *gmx_sans_init(t_topology *top, gmx_neutron_atomic_structurefactors_t *gnsf);
-gmx_radial_distribution_histogram_t *calc_radial_distribution_histogram (gmx_sans_t *gsans,
- rvec *x,
- matrix box,
- atom_id *index,
- int isize,
- double binwidth,
- gmx_bool bMC,
- gmx_bool bNORM,
- real mcover,
- unsigned int seed);
+gmx_radial_distribution_histogram_t *calc_radial_distribution_histogram (gmx_sans_t *gsans,
+ rvec *x,
+ matrix box,
+ atom_id *index,
+ int isize,
+ double binwidth,
+ gmx_bool bMC,
+ gmx_bool bNORM,
+ real mcover,
+ unsigned int seed);
gmx_static_structurefactor_t *convert_histogram_to_intensity_curve (gmx_radial_distribution_histogram_t *pr, double start_q, double end_q, double q_step);