diff options
Diffstat (limited to 'libcrystfel/src/predict-refine.c')
| -rw-r--r-- | libcrystfel/src/predict-refine.c | 57 |
1 files changed, 12 insertions, 45 deletions
diff --git a/libcrystfel/src/predict-refine.c b/libcrystfel/src/predict-refine.c index d8dbbca0..b87173b7 100644 --- a/libcrystfel/src/predict-refine.c +++ b/libcrystfel/src/predict-refine.c @@ -148,76 +148,49 @@ int fs_ss_gradient_physics(int param, Reflection *refl, UnitCell *cell, float *fsg, float *ssg) { signed int h, k, l; - double xl, yl, zl, kpred; - double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz; gsl_vector *dRdp; gsl_vector *v; get_indices(refl, &h, &k, &l); - kpred = get_kpred(refl); - cell_get_reciprocal(cell, &asx, &asy, &asz, - &bsx, &bsy, &bsz, - &csx, &csy, &csz); - xl = h*asx + k*bsx + l*csx; - yl = h*asy + k*bsy + l*csy; - zl = h*asz + k*bsz + l*csz; dRdp = gsl_vector_calloc(3); switch ( param ) { case GPARAM_ASX : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 0, h); break; case GPARAM_BSX : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 0, k); break; case GPARAM_CSX : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 0, l); break; case GPARAM_ASY : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 1, h); break; case GPARAM_BSY : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 1, k); break; case GPARAM_CSY : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 1, l); break; case GPARAM_ASZ : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 2, h); break; case GPARAM_BSZ : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 2, k); break; case GPARAM_CSZ : - gsl_vector_set(dRdp, 0, 0.0); - gsl_vector_set(dRdp, 1, 0.0); - gsl_vector_set(dRdp, 2, 0.0); + gsl_vector_set(dRdp, 2, l); break; default : @@ -321,7 +294,6 @@ int fs_ss_gradient(int param, Reflection *refl, UnitCell *cell, signed int h, k, l; double xl, yl, zl, kpred; double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz; - double tta, ctt, phi; gsl_vector *t; gsl_vector *v; gsl_matrix *M; @@ -337,11 +309,6 @@ int fs_ss_gradient(int param, Reflection *refl, UnitCell *cell, yl = h*asy + k*bsy + l*csy; zl = h*asz + k*bsz + l*csz; - /* Calculate 2theta (scattering angle) and azimuth (phi) */ - tta = atan2(sqrt(xl*xl+yl*yl), kpred+zl); - ctt = cos(tta); - phi = atan2(yl, xl); - /* Set up matrix equation */ M = gsl_matrix_alloc(3, 3); v = gsl_vector_alloc(3); @@ -351,9 +318,9 @@ int fs_ss_gradient(int param, Reflection *refl, UnitCell *cell, return 1; } - gsl_vector_set(t, 0, sin(tta)*cos(phi)); - gsl_vector_set(t, 1, sin(tta)*sin(phi)); - gsl_vector_set(t, 2, ctt); + gsl_vector_set(t, 0, xl); + gsl_vector_set(t, 1, yl); + gsl_vector_set(t, 2, kpred+zl); gsl_matrix_set(M, 0, 0, p->cnx); gsl_matrix_set(M, 0, 1, p->fsx); |