diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/cell.c | 8 | ||||
| -rw-r--r-- | src/geometry.c | 1 | ||||
| -rw-r--r-- | src/post-refinement.c | 19 | ||||
| -rw-r--r-- | src/post-refinement.h | 20 | ||||
| -rw-r--r-- | src/utils.h | 7 |
5 files changed, 29 insertions, 26 deletions
@@ -614,14 +614,6 @@ void cell_print(UnitCell *cell) #define MAX_CAND (1024) -static int within_tolerance(double a, double b, double percent) -{ - double tol = a * (percent/100.0); - if ( fabs(b-a) < tol ) return 1; - return 0; -} - - static int right_handed(struct rvec a, struct rvec b, struct rvec c) { struct rvec aCb; diff --git a/src/geometry.c b/src/geometry.c index c5e85b12..de2ee1b4 100644 --- a/src/geometry.c +++ b/src/geometry.c @@ -217,6 +217,7 @@ static int check_reflection(struct image *image, double mres, int output, refl = add_refl(reflections, h, k, l); set_detector_pos(refl, 0.0, xda, yda); set_partial(refl, rlow, rhigh, part, clamp_low, clamp_high); + set_symmetric_indices(refl, h, k, l); set_redundancy(refl, 1); if ( output ) { diff --git a/src/post-refinement.c b/src/post-refinement.c index 4ebaffd9..285fe037 100644 --- a/src/post-refinement.c +++ b/src/post-refinement.c @@ -32,23 +32,6 @@ #define MAX_CYCLES (5) -/* Refineable parameters */ -enum { - REF_ASX, - REF_BSX, - REF_CSX, - REF_ASY, - REF_BSY, - REF_CSY, - REF_ASZ, - REF_BSZ, - REF_CSZ, - NUM_PARAMS, - REF_DIV, - REF_R, -}; - - /* Returns dp/dr at "r" */ static double partiality_gradient(double r, double profile_radius) { @@ -86,7 +69,7 @@ static double partiality_rgradient(double r, double profile_radius) /* Return the gradient of parameter 'k' given the current status of 'image'. */ -static double gradient(struct image *image, int k, Reflection *refl, double r) +double gradient(struct image *image, int k, Reflection *refl, double r) { double ds, tt, azix, aziy; double nom, den; diff --git a/src/post-refinement.h b/src/post-refinement.h index 3c8d8587..5b71cbd5 100644 --- a/src/post-refinement.h +++ b/src/post-refinement.h @@ -24,8 +24,28 @@ #include "utils.h" +/* Refineable parameters */ +enum { + REF_ASX, + REF_BSX, + REF_CSX, + REF_ASY, + REF_BSY, + REF_CSY, + REF_ASZ, + REF_BSZ, + REF_CSZ, + NUM_PARAMS, + REF_DIV, + REF_R, +}; + + extern void pr_refine(struct image *image, const RefList *full, const char *sym); +/* Exported so it can be poked by tests/pr_gradient_check */ +extern double gradient(struct image *image, int k, Reflection *refl, double r); + #endif /* POST_REFINEMENT_H */ diff --git a/src/utils.h b/src/utils.h index 4433023f..a11cd59e 100644 --- a/src/utils.h +++ b/src/utils.h @@ -140,6 +140,13 @@ static inline double angle_between(double x1, double y1, double z1, return acos(cosine); } +static inline int within_tolerance(double a, double b, double percent) +{ + double tol = a * (percent/100.0); + if ( fabs(b-a) < fabs(tol) ) return 1; + return 0; +} + /* ----------------------------- Useful macros ------------------------------ */ |