diff options
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 10 |
1 files changed, 5 insertions, 5 deletions
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; } |