diff options
| -rw-r--r-- | src/detector.c | 11 | ||||
| -rw-r--r-- | src/diffraction.c | 10 |
2 files changed, 13 insertions, 8 deletions
diff --git a/src/detector.c b/src/detector.c index 2d095611..a0b09799 100644 --- a/src/detector.c +++ b/src/detector.c @@ -157,20 +157,25 @@ void record_image(struct image *image) for ( x=0; x<image->width; x++ ) { for ( y=0; y<image->height; y++ ) { - double counts, intensity, sa; + double counts, intensity, sa, water; double complex val; val = image->sfacs[x + image->width*y]; intensity = (double)(val * conj(val)); /* Add intensity contribution from water */ - intensity += water_intensity(image->qvecs[x + image->width*y], - image->xray_energy); + water = water_intensity(image->qvecs[x + image->width*y], + image->xray_energy); + + //printf("%e + %e", intensity, water); + intensity += water; + //printf(" = %e\n", intensity); /* What solid angle is subtended by this pixel? */ sa = sa_per_pixel * cos(image->twotheta[x + image->width*y]); counts = intensity * ph_per_e * sa; + //printf("%e counts\n", counts); image->hdr[x + image->width*y] = counts; diff --git a/src/diffraction.c b/src/diffraction.c index 6351042d..8cf3f4ed 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -103,7 +103,7 @@ double water_intensity(struct threevec q, double en) { double complex fH, fO; double s, modq; - double intensity; + double complex ifac; /* Interatomic distances in water molecule */ const double rOH = 0.09584e-9; @@ -128,15 +128,15 @@ double water_intensity(struct threevec q, double en) fO = get_sfac("O", s, en); /* Four O-H cross terms */ - intensity = 4.0*fH*fO * sin(modq*rOH)/(modq*rOH); + ifac = 4.0*fH*fO * sin(2.0*M_PI*modq*rOH)/(2.0*M_PI*modq*rOH); /* Three H-H cross terms */ - intensity += 3.0*fH*fH * sin(modq*rHH)/(modq*rHH); + ifac += 3.0*fH*fH * sin(2.0*M_PI*modq*rHH)/(2.0*M_PI*modq*rHH); /* Three diagonal terms */ - intensity += 2.0*fH*fH + fO*fO; + ifac += 2.0*fH*fH + fO*fO; - return intensity * n_water; + return cabs(ifac) * n_water; } |