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43 #include "types/simple.h"
44 #include "gmxcomplex.h"
51 typedef struct gmx_nentron_atomic_structurefactors_t {
53 int *p; /* proton number */
54 int *n; /* neuton number */
55 double *slength; /* scattering length in fm */
56 char **atomnm; /* atom symbol */
57 } gmx_nentron_atomic_structurefactors_t;
59 typedef struct gmx_sans_t {
60 t_topology *top; /* topology */
61 double *slength; /* scattering length for this topology */
64 typedef struct gmx_radial_distribution_histogram_t {
65 int grn; /* number of bins */
66 double binwidth; /* bin size */
67 double *r; /* Distances */
68 double *gr; /* Probability */
69 } gmx_radial_distribution_histogram_t;
71 typedef struct gmx_static_structurefator_t {
72 int qn; /* number of items */
73 double *s; /* scattering */
74 double *q; /* q vectors */
75 double qstep; /* q increment */
76 } gmx_static_structurefator_t;
78 void check_binwidth(real binwidth);
80 void check_mcover(real mcover);
82 void normalize_probability(int n, double *a);
84 gmx_nentron_atomic_structurefactors_t *gmx_neutronstructurefactors_init(const char *datfn);
86 gmx_sans_t *gmx_sans_init(t_topology *top, gmx_nentron_atomic_structurefactors_t *gnsf);
88 gmx_radial_distribution_histogram_t *calc_radial_distribution_histogram (gmx_sans_t *gsans,
98 gmx_static_structurefator_t *convert_histogram_to_intensity_curve (gmx_radial_distribution_histogram_t *pr, double start_q, double end_q, double q_step);