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authorThomas White <taw@bitwiz.org.uk>2009-10-14 11:22:49 +0200
committerThomas White <taw@bitwiz.org.uk>2009-10-14 11:22:49 +0200
commitbea1c6e44c2fcce080a1a91c0490f3eb5d01146d (patch)
tree676f95d9635dc092a78b60485375543aca7560ad
parenta3efcb98a5c165307cc28749e26bffc12ebbf245 (diff)
Get the lattice parameters into relrod.c
-rw-r--r--src/cell.c13
-rw-r--r--src/cell.h5
-rw-r--r--src/relrod.c31
3 files changed, 38 insertions, 11 deletions
diff --git a/src/cell.c b/src/cell.c
index d2495b0f..6fa91cd3 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -146,3 +146,16 @@ UnitCell *cell_new_from_parameters(double a, double b, double c,
return cell;
}
+
+
+void cell_get_cartesian(UnitCell *cell,
+ double *ax, double *ay, double *az,
+ double *bx, double *by, double *bz,
+ double *cx, double *cy, double *cz)
+{
+ if ( !cell ) return;
+
+ *ax = cell->ax; *ay = cell->ay; *az = cell->az;
+ *bx = cell->bx; *by = cell->by; *bz = cell->bz;
+ *cx = cell->cx; *cy = cell->cy; *cz = cell->cz;
+}
diff --git a/src/cell.h b/src/cell.h
index e99c88df..cd31aa66 100644
--- a/src/cell.h
+++ b/src/cell.h
@@ -52,4 +52,9 @@ extern void cell_set_cartesian(UnitCell *cell,
extern void cell_set_parameters(UnitCell *cell, double a, double b, double c,
double alpha, double beta, double gamma);
+extern void cell_get_cartesian(UnitCell *cell,
+ double *ax, double *ay, double *az,
+ double *bx, double *by, double *bz,
+ double *cx, double *cy, double *cz);
+
#endif /* CELL_H */
diff --git a/src/relrod.c b/src/relrod.c
index 674f7971..df4c4df3 100644
--- a/src/relrod.c
+++ b/src/relrod.c
@@ -57,17 +57,22 @@ void get_reflections(struct image *image, UnitCell *cell)
{
ImageFeatureList *flist;
double smax = 0.2e9;
- double tilt, omega, k;
+ double tilt, omega, wavenumber;
double nx, ny, nz; /* "normal" vector */
- double kx, ky, kz; /* Electron wavevector ("normal" times 1/lambda */
+ double kx, ky, kz; /* Electron wavevector ("normal" times 1/lambda) */
double ux, uy, uz; /* "up" vector */
double rx, ry, rz; /* "right" vector */
+ double ax, ay, az; /* "a" lattice parameter */
+ double bx, by, bz; /* "b" lattice parameter */
+ double cx, cy, cz; /* "c" lattice parameter */
+ signed int h, k, l;
flist = image_feature_list_new();
+ cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
tilt = image->tilt;
omega = image->omega;
- k = 1.0/image->lambda;
+ wavenumber = 1.0/image->lambda;
/* Calculate the (normalised) incident electron wavevector */
mapping_rotate(0.0, 0.0, 1.0, &nx, &ny, &nz, omega, tilt);
@@ -81,7 +86,9 @@ void get_reflections(struct image *image, UnitCell *cell)
/* Determine where "right" is */
mapping_rotate(1.0, 0.0, 0.0, &rx, &ry, &rz, omega, tilt);
- do {
+ for ( h=-20; h<20; h++ ) {
+ for ( k=-20; k<20; k++ ) {
+ for ( l=-20; l<20; l++ ) {
double xl, yl, zl;
double a, b, c;
@@ -89,16 +96,16 @@ void get_reflections(struct image *image, UnitCell *cell)
double g_sq, gn;
/* Get the coordinates of the reciprocal lattice point */
- // xl = reflection->x;
- // yl = reflection->y;
- // zl = reflection->z;
+ xl = h*ax + k*bx + l*cx;
+ yl = h*ay + k*by + l*cy;
+ zl = h*az + k*bz + l*cz;
g_sq = modulus_squared(xl, yl, zl);
gn = xl*nx + yl*ny + zl*nz;
/* Next, solve the relrod equation to calculate
* the excitation error */
a = 1.0;
- b = 2.0*(gn - k);
+ b = 2.0*(gn - wavenumber);
c = -2.0*gn*k + g_sq;
t = -0.5*(b + sign(b)*sqrt(b*b - 4.0*a*c));
s1 = t/a;
@@ -148,8 +155,8 @@ void get_reflections(struct image *image, UnitCell *cell)
} else {
fprintf(stderr,
"Unrecognised formulation mode "
- "in reproject_get_reflections\n");
- return NULL;
+ "in get_reflections\n");
+ return;
}
x += image->x_centre;
@@ -174,7 +181,9 @@ void get_reflections(struct image *image, UnitCell *cell)
}
- } while ( 1 );
+ }
+ }
+ }
image->rflist = flist;
}