diff options
| -rw-r--r-- | libcrystfel/src/geometry.c | 5 | ||||
| -rw-r--r-- | libcrystfel/src/geometry.h | 5 | ||||
| -rw-r--r-- | src/predict-refine.c | 33 |
3 files changed, 34 insertions, 9 deletions
diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c index 92284c3d..ca91082b 100644 --- a/libcrystfel/src/geometry.c +++ b/libcrystfel/src/geometry.c @@ -370,6 +370,11 @@ double r_gradient(UnitCell *cell, int k, Reflection *refl, struct image *image) 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); diff --git a/libcrystfel/src/geometry.h b/libcrystfel/src/geometry.h index e0d21dda..cecdc4f1 100644 --- a/libcrystfel/src/geometry.h +++ b/libcrystfel/src/geometry.h @@ -63,7 +63,7 @@ typedef enum { /* Enumeration of parameters which may want to be refined */ -enum { +enum gparam { GPARAM_ASX, GPARAM_ASY, GPARAM_ASZ, @@ -75,6 +75,9 @@ enum { GPARAM_CSZ, GPARAM_R, GPARAM_DIV, + GPARAM_DETX, + GPARAM_DETY, + GPARAM_CLEN }; diff --git a/src/predict-refine.c b/src/predict-refine.c index ff5fa862..28c9fdc7 100644 --- a/src/predict-refine.c +++ b/src/predict-refine.c @@ -235,7 +235,7 @@ static double x_gradient(int param, struct reflpeak *rp, struct detector *det, tt = asin(lambda * resolution(cell, h, k, l)); clen = rp->panel->clen; azi = atan2(yh, xh); - azf = 2.0*cos(azi); /* FIXME: Why factor of 2? */ + azf = cos(azi); switch ( param ) { @@ -258,13 +258,22 @@ static double x_gradient(int param, struct reflpeak *rp, struct detector *det, return 0.0; case GPARAM_ASZ : - return -h * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt)); + return -h * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); case GPARAM_BSZ : - return -k * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt)); + return -k * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); case GPARAM_CSZ : - return -l * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt)); + return -l * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); + + case GPARAM_DETX : + return -1; + + case GPARAM_DETY : + return 0; + + case GPARAM_CLEN : + return azf * cos(tt); } @@ -290,7 +299,7 @@ static double y_gradient(int param, struct reflpeak *rp, struct detector *det, tt = asin(lambda * resolution(cell, h, k, l)); clen = rp->panel->clen; azi = atan2(yh, xh); - azf = 2.0*sin(azi); /* FIXME: Why factor of 2? */ + azf = sin(azi); switch ( param ) { @@ -313,14 +322,22 @@ static double y_gradient(int param, struct reflpeak *rp, struct detector *det, return l * lambda * clen / cos(tt); case GPARAM_ASZ : - return -h * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt)); + return -h * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); case GPARAM_BSZ : - return -k * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt)); + return -k * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); case GPARAM_CSZ : - return -l * lambda * clen * azf * sin(tt) / (cos(tt)*cos(tt)); + return -l * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); + + case GPARAM_DETX : + return 0; + + case GPARAM_DETY : + return -1; + case GPARAM_CLEN : + return azf * cos(tt); } ERROR("Positional gradient requested for parameter %i?\n", param); |