blob: 725ebff9b042647b71f17eee44d3ebb1995edc1e (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
|
/*
* sfac.h
*
* Scattering factors
*
* (c) 2007-2009 Thomas White <thomas.white@desy.de>
*
* pattern_sim - Simulate diffraction patterns from small crystals
*
*/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#ifndef SFAC_H
#define SFAC_H
#include <complex.h>
struct mol_species
{
char species[4]; /* Species name */
int n_atoms; /* Number of atoms of this species */
double x[32*1024];
double y[32*1024];
double z[32*1024];
double occ[32*1024];
double B[32*1024];
};
struct molecule
{
int n_species;
struct mol_species *species[32];
};
extern double complex get_sfac(const char *n, double s, double en);
extern struct molecule *load_molecule(void);
#endif /* SFAC_H */
|
