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-rw-r--r--libcrystfel/src/geometry.c197
1 files changed, 3 insertions, 194 deletions
diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c
index e454b73d..674fe4d0 100644
--- a/libcrystfel/src/geometry.c
+++ b/libcrystfel/src/geometry.c
@@ -53,17 +53,11 @@ static int locate_peak_on_panel(double x, double y, double z, double k,
double det_shift_x, double det_shift_y,
double *pfs, double *pss)
{
- double ctt, tta, phi;
gsl_vector *v;
gsl_vector *t;
gsl_matrix *M;
double fs, ss, one_over_mu;
- /* Calculate 2theta (scattering angle) and azimuth (phi) */
- tta = atan2(sqrt(x*x+y*y), k+z);
- ctt = cos(tta);
- phi = atan2(y, x);
-
/* Set up matrix equation */
M = gsl_matrix_alloc(3, 3);
v = gsl_vector_alloc(3);
@@ -73,9 +67,9 @@ static int locate_peak_on_panel(double x, double y, double z, double k,
return 0;
}
- 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, x);
+ gsl_vector_set(t, 1, y);
+ gsl_vector_set(t, 2, k+z);
gsl_matrix_set(M, 0, 0, p->cnx+(det_shift_x/p->pixel_pitch));
gsl_matrix_set(M, 0, 1, p->fsx);
@@ -429,69 +423,6 @@ static Reflection *check_reflection(struct image *image, Crystal *cryst,
}
-double r_gradient(UnitCell *cell, int k, Reflection *refl, struct image *image)
-{
- double asx, asy, asz;
- double bsx, bsy, bsz;
- double csx, csy, csz;
- double xl, yl, zl;
- signed int hs, ks, ls;
- double tl, phi, azi;
-
- get_symmetric_indices(refl, &hs, &ks, &ls);
-
- cell_get_reciprocal(cell, &asx, &asy, &asz,
- &bsx, &bsy, &bsz,
- &csx, &csy, &csz);
- xl = hs*asx + ks*bsx + ls*csx;
- yl = hs*asy + ks*bsy + ls*csy;
- zl = hs*asz + ks*bsz + ls*csz;
-
- tl = sqrt(xl*xl + yl*yl);
- phi = angle_between_2d(tl, zl+1.0/image->lambda, 0.0, 1.0); /* 2theta */
- azi = atan2(yl, xl); /* azimuth */
-
- switch ( k ) {
-
- case GPARAM_ASX :
- return - hs * sin(phi) * cos(azi);
-
- case GPARAM_BSX :
- return - ks * sin(phi) * cos(azi);
-
- case GPARAM_CSX :
- return - ls * sin(phi) * cos(azi);
-
- case GPARAM_ASY :
- return - hs * sin(phi) * sin(azi);
-
- case GPARAM_BSY :
- return - ks * sin(phi) * sin(azi);
-
- case GPARAM_CSY :
- return - ls * sin(phi) * sin(azi);
-
- case GPARAM_ASZ :
- return - hs * cos(phi);
-
- case GPARAM_BSZ :
- return - ks * cos(phi);
-
- case GPARAM_CSZ :
- return - ls * cos(phi);
-
- case GPARAM_DETX :
- case GPARAM_DETY :
- case GPARAM_CLEN :
- return 0.0;
-
- }
-
- ERROR("No r gradient defined for parameter %i\n", k);
- abort();
-}
-
-
/**
* \param cryst: A \ref Crystal
* \param max_res: Maximum resolution to predict to (m^-1)
@@ -1084,125 +1015,3 @@ void polarisation_correction(RefList *list, UnitCell *cell,
set_esd_intensity(refl, sigma / pol);
}
}
-
-
-/* Returns dx_h/dP, where P = any parameter */
-double x_gradient(int param, Reflection *refl, UnitCell *cell,
- struct detgeom_panel *p)
-{
- signed int h, k, l;
- double xl, zl, kpred;
- double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz;
-
- 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;
- zl = h*asz + k*bsz + l*csz;
-
- switch ( param ) {
-
- case GPARAM_ASX :
- return h * p->cnz * p->pixel_pitch / (kpred + zl);
-
- case GPARAM_BSX :
- return k * p->cnz * p->pixel_pitch / (kpred + zl);
-
- case GPARAM_CSX :
- return l * p->cnz * p->pixel_pitch / (kpred + zl);
-
- case GPARAM_ASY :
- return 0.0;
-
- case GPARAM_BSY :
- return 0.0;
-
- case GPARAM_CSY :
- return 0.0;
-
- case GPARAM_ASZ :
- return -h * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
-
- case GPARAM_BSZ :
- return -k * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
-
- case GPARAM_CSZ :
- return -l * xl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
-
- case GPARAM_DETX :
- return -1;
-
- case GPARAM_DETY :
- return 0;
-
- case GPARAM_CLEN :
- return xl / (kpred+zl);
-
- }
-
- ERROR("Positional gradient requested for parameter %i?\n", param);
- abort();
-}
-
-
-/* Returns dy_h/dP, where P = any parameter */
-double y_gradient(int param, Reflection *refl, UnitCell *cell,
- struct detgeom_panel *p)
-{
- signed int h, k, l;
- double yl, zl, kpred;
- double asx, asy, asz, bsx, bsy, bsz, csx, csy, csz;
-
- get_indices(refl, &h, &k, &l);
- kpred = get_kpred(refl);
- cell_get_reciprocal(cell, &asx, &asy, &asz,
- &bsx, &bsy, &bsz,
- &csx, &csy, &csz);
- yl = h*asy + k*bsy + l*csy;
- zl = h*asz + k*bsz + l*csz;
-
- switch ( param ) {
-
- case GPARAM_ASX :
- return 0.0;
-
- case GPARAM_BSX :
- return 0.0;
-
- case GPARAM_CSX :
- return 0.0;
-
- case GPARAM_ASY :
- return h * p->cnz * p->pixel_pitch / (kpred + zl);
-
- case GPARAM_BSY :
- return k * p->cnz * p->pixel_pitch / (kpred + zl);
-
- case GPARAM_CSY :
- return l * p->cnz * p->pixel_pitch / (kpred + zl);
-
- case GPARAM_ASZ :
- return -h * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
-
- case GPARAM_BSZ :
- return -k * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
-
- case GPARAM_CSZ :
- return -l * yl * p->cnz * p->pixel_pitch / (kpred*kpred + 2.0*kpred*zl + zl*zl);
-
- case GPARAM_DETX :
- return 0;
-
- case GPARAM_DETY :
- return -1;
-
- case GPARAM_CLEN :
- return yl / (kpred+zl);
-
- }
-
- ERROR("Positional gradient requested for parameter %i?\n", param);
- abort();
-}
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