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authorThomas White <taw@bitwiz.org.uk>2009-10-14 17:35:18 +0200
committerThomas White <taw@bitwiz.org.uk>2009-10-14 17:35:18 +0200
commit4e1e2ef4472e28a146e6c83d053f1fc4d2419f88 (patch)
treeb1702fc01bb3483bd566b0e9b38e84e376216462 /src/cell.h
parent58d51685fbaad1cdfce7fcbd15ab70456f9ef328 (diff)
Calculate reflections using reciprocal cell
Diffstat (limited to 'src/cell.h')
-rw-r--r--src/cell.h13
1 files changed, 9 insertions, 4 deletions
diff --git a/src/cell.h b/src/cell.h
index cd31aa66..196b9521 100644
--- a/src/cell.h
+++ b/src/cell.h
@@ -19,9 +19,9 @@
typedef struct {
/* Crystallographic representation */
- double a; /* nm */
- double b; /* nm */
- double c; /* nm */
+ double a; /* m */
+ double b; /* m */
+ double c; /* m */
double alpha; /* Radians */
double beta; /* Radians */
double gamma; /* Radians */
@@ -40,7 +40,7 @@ typedef struct {
extern UnitCell *cell_new(void);
-/* Lengths in nm, angles in radians */
+/* Lengths in m, angles in radians */
extern UnitCell *cell_new_from_parameters(double a, double b, double c,
double alpha, double beta, double gamma);
@@ -57,4 +57,9 @@ extern void cell_get_cartesian(UnitCell *cell,
double *bx, double *by, double *bz,
double *cx, double *cy, double *cz);
+extern void cell_get_reciprocal(UnitCell *cell,
+ double *asx, double *asy, double *asz,
+ double *bsx, double *bsy, double *bsz,
+ double *csx, double *csy, double *csz);
+
#endif /* CELL_H */