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Diffstat (limited to 'src/sfac.h')
| -rw-r--r-- | src/sfac.h | 64 |
1 files changed, 0 insertions, 64 deletions
diff --git a/src/sfac.h b/src/sfac.h deleted file mode 100644 index e05b3ddf..00000000 --- a/src/sfac.h +++ /dev/null @@ -1,64 +0,0 @@ -/* - * 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 */ |