diff options
| -rw-r--r-- | src/cell.c | 13 | ||||
| -rw-r--r-- | src/cell.h | 5 | ||||
| -rw-r--r-- | src/relrod.c | 31 |
3 files changed, 38 insertions, 11 deletions
@@ -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; +} @@ -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; } |