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36 #ifndef GMX_GMXANA_NSFACTOR_H
37 #define GMX_GMXANA_NSFACTOR_H
39 #include "gromacs/math/vectypes.h"
40 #include "gromacs/utility/basedefinitions.h"
44 typedef struct gmx_neutron_atomic_structurefactors_t
{
46 int *p
; /* proton number */
47 int *n
; /* neuton number */
48 double *slength
; /* scattering length in fm */
49 char **atomnm
; /* atom symbol */
50 } gmx_neutron_atomic_structurefactors_t
;
52 typedef struct gmx_sans_t
{
53 const t_topology
*top
; /* topology */
54 double *slength
; /* scattering length for this topology */
57 typedef struct gmx_radial_distribution_histogram_t
{
58 int grn
; /* number of bins */
59 double binwidth
; /* bin size */
60 double *r
; /* Distances */
61 double *gr
; /* Probability */
62 } gmx_radial_distribution_histogram_t
;
64 typedef struct gmx_static_structurefactor_t
{
65 int qn
; /* number of items */
66 double *s
; /* scattering */
67 double *q
; /* q vectors */
68 double qstep
; /* q increment */
69 } gmx_static_structurefactor_t
;
71 void check_binwidth(real binwidth
);
73 void check_mcover(real mcover
);
75 void normalize_probability(int n
, double *a
);
77 gmx_neutron_atomic_structurefactors_t
*gmx_neutronstructurefactors_init(const char *datfn
);
79 gmx_sans_t
*gmx_sans_init(const t_topology
*top
, gmx_neutron_atomic_structurefactors_t
*gnsf
);
81 gmx_radial_distribution_histogram_t
*calc_radial_distribution_histogram (gmx_sans_t
*gsans
,
92 gmx_static_structurefactor_t
*convert_histogram_to_intensity_curve (gmx_radial_distribution_histogram_t
*pr
, double start_q
, double end_q
, double q_step
);