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41 #include "types/simple.h"
42 #include "gmxcomplex.h"
52 typedef struct gmx_structurefactors gmx_structurefactors_t;
54 typedef struct structure_factor structure_factor_t;
56 typedef struct reduced_atom reduced_atom_t;
58 int * create_indexed_atom_type (reduced_atom_t * atm, int size);
60 void compute_structure_factor (structure_factor_t * sft, matrix box,
61 reduced_atom_t * red, int isize, real start_q,
62 real end_q, int group,real **sf_table);
64 gmx_structurefactors_t *gmx_structurefactors_init(const char *datfn);
66 void gmx_structurefactors_done(gmx_structurefactors_t *gsf);
68 int gmx_structurefactors_get_sf(gmx_structurefactors_t *gsf, int elem, real a[4], real b[4], real *c);
70 real **gmx_structurefactors_table(gmx_structurefactors_t *gsf,real momentum, real ref_k,
71 real lambda, int n_angles);
73 void save_data (structure_factor_t * sft, const char *file, int ngrps,
74 real start_q, real end_q, const output_env_t oenv);
76 double CMSF (gmx_structurefactors_t *gsf,int type,int nh,double lambda, double sin_theta);
78 int return_atom_type (const char *name,gmx_structurefactors_t *gsf);
80 void rearrange_atoms (reduced_atom_t * positions, t_trxframe *fr, atom_id * index,
81 int isize, t_topology * top, gmx_bool flag,gmx_structurefactors_t *gsf);
83 int do_scattering_intensity (const char* fnTPS, const char* fnNDX,
84 const char* fnXVG, const char *fnTRX,
86 real start_q,real end_q,
87 real energy,int ng,const output_env_t oenv);
89 t_complex *** rc_tensor_allocation(int x, int y, int z);
91 real **compute_scattering_factor_table (gmx_structurefactors_t *gsf,structure_factor_t * sft,int *nsftable);