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Diffstat (limited to 'src/elements.h')
-rw-r--r-- | src/elements.h | 33 |
1 files changed, 33 insertions, 0 deletions
diff --git a/src/elements.h b/src/elements.h new file mode 100644 index 0000000..525e399 --- /dev/null +++ b/src/elements.h @@ -0,0 +1,33 @@ +/* + * elements.c + * + * Elemental Data + * + * (c) 2006-2007 Thomas White <taw27@cam.ac.uk> + * + * synth2D - Two-Dimensional Crystallographic Fourier Synthesis + * + */ + +#ifdef HAVE_CONFIG_H +#include <config.h> +#endif + +#ifndef ELEMENTS_H +#define ELEMENTS_H + +typedef struct { + char *element_name; + unsigned int z; + /* Units of Angstroms and Degrees */ + double sfac_a1; double sfac_b1; double sfac_a2; double sfac_b2; + double sfac_a3; double sfac_b3; double sfac_a4; double sfac_b4; + double sfac_c; +} Element; +extern Element elements[255]; + +extern void elements_initialise(void); +extern unsigned int elements_lookup(const char *name); + +#endif /* ELEMENTS_H */ + |