diff options
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/asdf.c | 20 |
1 files changed, 19 insertions, 1 deletions
diff --git a/libcrystfel/src/asdf.c b/libcrystfel/src/asdf.c index df20f7ef..a8c8b0f3 100644 --- a/libcrystfel/src/asdf.c +++ b/libcrystfel/src/asdf.c @@ -322,6 +322,15 @@ static int compare_doubles(const void *a, const void *b) } +static double max(double a, double b, double c) +{ + double m = a; + if ( m < b ) m = b; + if ( m < c ) m = c; + return m; +} + + /* Compares tvectors by length */ static int compare_tvectors(const void *a, const void *b) { @@ -889,12 +898,14 @@ static int find_cell(struct tvector *tvectors, int N_tvectors, double IndexFit, return 0; } + void swap(int *a, int *b) { int c = *a; *a = *b; *b = c; } + /* Generate triplets of integers < N_reflections in random sequence */ static int **generate_triplets(int N_reflections, int N_triplets_max, int *N) { @@ -962,6 +973,7 @@ static int **generate_triplets(int N_reflections, int N_triplets_max, int *N) return triplets; } + static int index_refls(gsl_vector **reflections, int N_reflections, double d_max, double volume_min, double volume_max, double LevelFit, double IndexFit, int N_triplets_max, @@ -1094,7 +1106,7 @@ int run_asdf(struct image *image, IndexingPrivate *ipriv) double LevelFit = 1./1000; double IndexFit = 1./500; - double d_max = 220.; // thrice the maximum expected axis length + double d_max = 400.; // thrice the maximum expected axis length double volume_min = 100.; double volume_max = 1000000.; @@ -1103,6 +1115,12 @@ int run_asdf(struct image *image, IndexingPrivate *ipriv) struct asdf_private *dp = (struct asdf_private *)ipriv; if ( dp->indm & INDEXING_CHECK_CELL_AXES ) { + double a, b, c, gamma, beta, alpha; + cell_get_parameters(dp->template, &a, &b, &c, + &alpha, &beta, &gamma); + + d_max = max(a, b, c) * 3 * 1e10; + double volume = cell_get_volume(dp->template); double vtol = (dp->ltl[0] + dp->ltl[1] + dp->ltl[2]) / 100 + dp->ltl[3] / 180 * M_PI; |