/usr/include/gromacs/sfactor.h is in gromacs-dev 4.6.5-1build1.
This file is owned by root:root, with mode 0o644.
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#ifndef _sfactor_h
#define _sfactor_h
#include "visibility.h"
#include "index.h"
#include "types/simple.h"
#include "gmxcomplex.h"
#include "oenv.h"
#ifdef __cplusplus
extern "C" {
#endif
typedef struct gmx_structurefactors gmx_structurefactors_t;
typedef struct structure_factor structure_factor_t;
typedef struct reduced_atom reduced_atom_t;
int * create_indexed_atom_type (reduced_atom_t * atm, int size);
void compute_structure_factor (structure_factor_t * sft, matrix box,
reduced_atom_t * red, int isize, real start_q,
real end_q, int group, real **sf_table);
gmx_structurefactors_t *gmx_structurefactors_init(const char *datfn);
void gmx_structurefactors_done(gmx_structurefactors_t *gsf);
int gmx_structurefactors_get_sf(gmx_structurefactors_t *gsf, int elem, real a[4], real b[4], real *c);
real **gmx_structurefactors_table(gmx_structurefactors_t *gsf, real momentum, real ref_k,
real lambda, int n_angles);
void save_data (structure_factor_t * sft, const char *file, int ngrps,
real start_q, real end_q, const output_env_t oenv);
double CMSF (gmx_structurefactors_t *gsf, int type, int nh, double lambda, double sin_theta);
int return_atom_type (const char *name, gmx_structurefactors_t *gsf);
void rearrange_atoms (reduced_atom_t * positions, t_trxframe *fr, atom_id * index,
int isize, t_topology * top, gmx_bool flag, gmx_structurefactors_t *gsf);
GMX_LIBGMX_EXPORT
int do_scattering_intensity (const char* fnTPS, const char* fnNDX,
const char* fnXVG, const char *fnTRX,
const char* fnDAT,
real start_q, real end_q,
real energy, int ng, const output_env_t oenv);
t_complex *** rc_tensor_allocation(int x, int y, int z);
real **compute_scattering_factor_table (gmx_structurefactors_t *gsf, structure_factor_t * sft, int *nsftable);
#ifdef __cplusplus
}
#endif
#endif
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