src/tools/nsfactor.h

   1 /*
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  35
  36 #ifndef _nsfactor_h
  37 #define _nsfactor_h
  38
  39 #include "index.h"
  40 #include "types/simple.h"
  41 #include "gmxcomplex.h"
  42 #include "oenv.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 typedef struct gmx_nentron_atomic_structurefactors_t {
  49     int     nratoms;
  50     int     *p; /* proton number */
  51     int     *n; /* neuton number */
  52     double  *slength; /* scattering length in fm */
  53     char    **atomnm; /* atom symbol */
  54 } gmx_nentron_atomic_structurefactors_t;
  55
  56 typedef struct gmx_sans_t {
  57     t_topology *top; /* topology */
  58     double *slength; /* scattering length for this topology */
  59 } gmx_sans_t;
  60
  61 typedef struct gmx_radial_distribution_histogram_t {
  62     int     grn; /* number of bins */
  63     double binwidth; /* bin size */
  64     double *r; /* Distances */
  65     double *gr; /* Probability */
  66 } gmx_radial_distribution_histogram_t;
  67
  68 typedef struct gmx_static_structurefator_t {
  69     int     qn; /* number of items */
  70     double  *s; /* scattering */
  71     double  *q; /* q vectors */
  72     double  qstep; /* q increment */
  73 } gmx_static_structurefator_t;
  74
  75 void check_binwidth(real binwidth);
  76
  77 void check_mcover(real mcover);
  78
  79 void normalize_probability(int n, double *a);
  80
  81 gmx_nentron_atomic_structurefactors_t *gmx_neutronstructurefactors_init(const char *datfn);
  82
  83 gmx_sans_t *gmx_sans_init(t_topology *top, gmx_nentron_atomic_structurefactors_t *gnsf);
  84
  85 gmx_radial_distribution_histogram_t *calc_radial_distribution_histogram  (gmx_sans_t *gsans,
  86                             rvec *x,
  87                             matrix box,
  88                             atom_id *index,
  89                             int isize,
  90                             double binwidth,
  91                             gmx_bool bMC,
  92                             real mcover,
  93                             unsigned int seed);
  94
  95 gmx_static_structurefator_t *convert_histogram_to_intensity_curve (gmx_radial_distribution_histogram_t *pr, double start_q, double end_q, double q_step);
  96
  97
  98 #ifdef __cplusplus
  99 }
 100 #endif
 101 #endif