diff options
Diffstat (limited to 'libcrystfel/src')
| -rw-r--r-- | libcrystfel/src/geometry.c | 45 |
1 files changed, 27 insertions, 18 deletions
diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c index 92a0ab9a..6b01c51c 100644 --- a/libcrystfel/src/geometry.c +++ b/libcrystfel/src/geometry.c @@ -118,12 +118,10 @@ static double partiality(double rlow, double rhigh, double r) static Reflection *check_reflection(struct image *image, signed int h, signed int k, signed int l, - double asx, double asy, double asz, - double bsx, double bsy, double bsz, - double csx, double csy, double csz) + double xl, double yl, double zl) { const int output = 0; - double xl, yl, zl, tl; + double tl; double rlow, rhigh; /* "Excitation error" */ signed int p; /* Panel number */ double xda, yda; /* Position on detector */ @@ -139,10 +137,6 @@ static Reflection *check_reflection(struct image *image, klow = 1.0/(image->lambda - image->lambda*image->bw/2.0); khigh = 1.0/(image->lambda + image->lambda*image->bw/2.0); - /* Get the coordinates of the reciprocal lattice point */ - xl = h*asx + k*bsx + l*csx; - yl = h*asy + k*bsy + l*csy; - zl = h*asz + k*bsz + l*csz; /* If the point is looking "backscattery", reject it straight away */ if ( zl < -khigh/2.0 ) return NULL; @@ -229,6 +223,9 @@ static Reflection *check_reflection(struct image *image, RefList *find_intersections(struct image *image, UnitCell *cell) { + double ax, ay, az; + double bx, by, bz; + double cx, cy, cz; double asx, asy, asz; double bsx, bsy, bsz; double csx, csy, csz; @@ -247,15 +244,13 @@ RefList *find_intersections(struct image *image, UnitCell *cell) return NULL; } - cell_get_reciprocal(cell, &asx, &asy, &asz, - &bsx, &bsy, &bsz, - &csx, &csy, &csz); + cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); mres = largest_q(image); - hmax = mres / modulus(asx, asy, asz); - kmax = mres / modulus(bsx, bsy, bsz); - lmax = mres / modulus(csx, csy, csz); + hmax = mres * modulus(ax, ay, az); + kmax = mres * modulus(bx, by, bz); + lmax = mres * modulus(cx, cy, cz); if ( (hmax >= 256) || (kmax >= 256) || (lmax >= 256) ) { ERROR("Unit cell is stupidly large.\n"); @@ -265,14 +260,23 @@ RefList *find_intersections(struct image *image, UnitCell *cell) if ( lmax >= 256 ) lmax = 255; } + cell_get_reciprocal(cell, &asx, &asy, &asz, + &bsx, &bsy, &bsz, + &csx, &csy, &csz); + for ( h=-hmax; h<=hmax; h++ ) { for ( k=-kmax; k<=kmax; k++ ) { for ( l=-lmax; l<=lmax; l++ ) { Reflection *refl; + double xl, yl, zl; - refl = check_reflection(image, h, k, l, - asx,asy,asz,bsx,bsy,bsz,csx,csy,csz); + /* Get the coordinates of the reciprocal lattice point */ + xl = h*asx + k*bsx + l*csx; + yl = h*asy + k*bsy + l*csy; + zl = h*asz + k*bsz + l*csz; + + refl = check_reflection(image, h, k, l, xl, yl, zl); if ( refl != NULL ) { add_refl_to_list(refl, reflections); @@ -308,13 +312,18 @@ void update_partialities(struct image *image) { Reflection *vals; double r1, r2, p, x, y; + double xl, yl, zl; signed int h, k, l; int clamp1, clamp2; get_symmetric_indices(refl, &h, &k, &l); - vals = check_reflection(image, h, k, l, - asx,asy,asz,bsx,bsy,bsz,csx,csy,csz); + /* Get the coordinates of the reciprocal lattice point */ + xl = h*asx + k*bsx + l*csx; + yl = h*asy + k*bsy + l*csy; + zl = h*asz + k*bsz + l*csz; + + vals = check_reflection(image, h, k, l, xl, yl, zl); if ( vals == NULL ) { set_redundancy(refl, 0); |