diff options
Diffstat (limited to 'libcrystfel/src/geometry.c')
| -rw-r--r-- | libcrystfel/src/geometry.c | 19 |
1 files changed, 13 insertions, 6 deletions
diff --git a/libcrystfel/src/geometry.c b/libcrystfel/src/geometry.c index 3586ed0b..21f81915 100644 --- a/libcrystfel/src/geometry.c +++ b/libcrystfel/src/geometry.c @@ -105,7 +105,7 @@ static signed int locate_peak(double x, double y, double z, double k, static double partiality(PartialityModel pmodel, double rlow, double rmid, double rhigh, - double r) + double r, double D) { double qlow, qhigh; double plow, phigh; @@ -135,6 +135,11 @@ static double partiality(PartialityModel pmodel, case PMODEL_THIN: return 1.0 - (rmid*rmid)/(r*r); + case PMODEL_SCSPHERE: + plow = 3.0*qlow*qlow - 2.0*qlow*qlow*qlow; + phigh = 3.0*qhigh*qhigh - 2.0*qhigh*qhigh*qhigh; + return 4.0*(plow-phigh)*r / (3.0*D); + } } @@ -153,7 +158,7 @@ static Reflection *check_reflection(struct image *image, Crystal *cryst, Reflection *refl; double cet, cez; /* Centre of Ewald sphere */ double pr; - double L; + double L, D; double del; /* Don't predict 000 */ @@ -197,10 +202,10 @@ static Reflection *check_reflection(struct image *image, Crystal *cryst, /* Conditions for reflection to be excited at all */ switch ( pmodel ) { - default: case PMODEL_UNITY: /* PMODEL_UNITY shouldn't end up here */ case PMODEL_SPHERE: case PMODEL_GAUSSIAN: + case PMODEL_SCSPHERE: if ( (signbit(rlow) == signbit(rhigh)) && (fabs(rlow) > pr) && (fabs(rhigh) > pr) ) return NULL; @@ -212,19 +217,21 @@ static Reflection *check_reflection(struct image *image, Crystal *cryst, } + D = rlow - rhigh; + /* Lorentz factor is determined direction from the r values, before * clamping. The multiplication by 0.01e9 to make the * correction factor vaguely near 1. */ switch ( pmodel ) { - default: case PMODEL_SPHERE: case PMODEL_GAUSSIAN: - L = LORENTZ_SCALE / (rlow - rhigh); + L = LORENTZ_SCALE / D; break; case PMODEL_UNITY: /* PMODEL_UNITY shouldn't end up here */ case PMODEL_THIN: + case PMODEL_SCSPHERE: L = 1.0; break; @@ -257,7 +264,7 @@ static Reflection *check_reflection(struct image *image, Crystal *cryst, } /* Calculate partiality */ - part = partiality(pmodel, rlow, rmid, rhigh, pr); + part = partiality(pmodel, rlow, rmid, rhigh, pr, D); /* Add peak to list */ refl = reflection_new(h, k, l); |