diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/predict-refine.c | 38 |
1 files changed, 26 insertions, 12 deletions
diff --git a/src/predict-refine.c b/src/predict-refine.c index 99c24b40..3b8e9b68 100644 --- a/src/predict-refine.c +++ b/src/predict-refine.c @@ -279,6 +279,8 @@ static double x_gradient(int param, struct reflpeak *rp, struct detector *det, double xpk, ypk, xh, yh; double fsh, ssh; double tt, clen, azi, azf; + double x, z, wn; + double ax, ay, az, bx, by, bz, cx, cy, cz; twod_mapping(rp->peak->fs, rp->peak->ss, &xpk, &ypk, rp->panel); get_detector_pos(rp->refl, &fsh, &ssh); @@ -289,17 +291,22 @@ static double x_gradient(int param, struct reflpeak *rp, struct detector *det, clen = rp->panel->clen; azi = atan2(yh, xh); azf = cos(azi); + wn = 1.0 / lambda; + + cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); + x = h*ax + k*bx + l*cx; + z = h*az + k*bz + l*cz; switch ( param ) { case GPARAM_ASX : - return h * lambda * clen / cos(tt); + return h * clen / (wn+z); case GPARAM_BSX : - return k * lambda * clen / cos(tt); + return k * clen / (wn+z); case GPARAM_CSX : - return l * lambda * clen / cos(tt); + return l * clen / (wn+z); case GPARAM_ASY : return 0.0; @@ -311,13 +318,13 @@ static double x_gradient(int param, struct reflpeak *rp, struct detector *det, return 0.0; case GPARAM_ASZ : - return -h * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); + return -h * x * clen / (wn*wn + 2*wn*z + z*z); case GPARAM_BSZ : - return -k * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); + return -k * x * clen / (wn*wn + 2*wn*z + z*z); case GPARAM_CSZ : - return -l * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); + return -l * x * clen / (wn*wn + 2*wn*z + z*z); case GPARAM_DETX : return -1; @@ -343,6 +350,8 @@ static double y_gradient(int param, struct reflpeak *rp, struct detector *det, double xpk, ypk, xh, yh; double fsh, ssh; double tt, clen, azi, azf; + double y, z, wn; + double ax, ay, az, bx, by, bz, cx, cy, cz; twod_mapping(rp->peak->fs, rp->peak->ss, &xpk, &ypk, rp->panel); get_detector_pos(rp->refl, &fsh, &ssh); @@ -353,6 +362,11 @@ static double y_gradient(int param, struct reflpeak *rp, struct detector *det, clen = rp->panel->clen; azi = atan2(yh, xh); azf = sin(azi); + wn = 1.0 / lambda; + + cell_get_reciprocal(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz); + y = h*ay + k*by + l*cy; + z = h*az + k*bz + l*cz; switch ( param ) { @@ -366,22 +380,22 @@ static double y_gradient(int param, struct reflpeak *rp, struct detector *det, return 0.0; case GPARAM_ASY : - return h * lambda * clen / cos(tt); + return h * clen / (wn+z); case GPARAM_BSY : - return k * lambda * clen / cos(tt); + return k * clen / (wn+z); case GPARAM_CSY : - return l * lambda * clen / cos(tt); + return l * clen / (wn+z); case GPARAM_ASZ : - return -h * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); + return -h * y * clen / (wn*wn + 2*wn*z + z*z); case GPARAM_BSZ : - return -k * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); + return -k * y * clen / (wn*wn + 2*wn*z + z*z); case GPARAM_CSZ : - return -l * lambda * clen * 2*azf * sin(tt) / (cos(tt)*cos(tt)); + return -l * y * clen / (wn*wn + 2*wn*z + z*z); case GPARAM_DETX : return 0; |