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/*
* sfac.h
*
* Scattering factors
*
* (c) 2006-2010 Thomas White <taw@physics.org>
*
* Part of CrystFEL - crystallography with a FEL
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#ifndef SFAC_H
#define SFAC_H
#include <complex.h>
#include "cell.h"
#include "utils.h"
#define MAX_ATOMS (128*1024)
struct mol_species
{
char species[4]; /* Species name */
int n_atoms; /* Number of atoms of this species */
double x[MAX_ATOMS];
double y[MAX_ATOMS];
double z[MAX_ATOMS];
double occ[MAX_ATOMS];
double B[MAX_ATOMS];
};
struct molecule
{
int n_species;
struct mol_species *species[32];
/* Unit cell */
UnitCell *cell;
/* Reflection intensities at Bragg positions */
double complex *reflections;
/* Offset to molecule's centre of scattering power */
double xc;
double yc;
double zc;
};
extern struct molecule *load_molecule(const char *filename);
extern void free_molecule(struct molecule *mol);
extern double *get_reflections(struct molecule *mol, double en, double res,
double *phases, ReflItemList *items);
#endif /* SFAC_H */
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