diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/partialator.c | 7 | ||||
| -rw-r--r-- | src/rejection.c | 11 | ||||
| -rw-r--r-- | src/rejection.h | 6 |
3 files changed, 15 insertions, 9 deletions
diff --git a/src/partialator.c b/src/partialator.c index 113535e0..fa07eab7 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -318,6 +318,7 @@ static void show_help(const char *s) " --no-scale Disable scale factor (G, B) refinement.\n" " --no-Bscale Disable B factor scaling.\n" " --no-pr Disable orientation/physics refinement.\n" +" --no-deltacchalf Disable rejection based on deltaCChalf.\n" " -m, --model=<model> Specify partiality model.\n" " --min-measurements=<n> Minimum number of measurements to require.\n" " --no-polarisation Disable polarisation correction.\n" @@ -912,6 +913,7 @@ int main(int argc, char *argv[]) int scaleflags = 0; double min_res = 0.0; int do_write_logs = 0; + int no_deltacchalf = 0; /* Long options */ const struct option longopts[] = { @@ -950,6 +952,7 @@ int main(int argc, char *argv[]) {"no-free", 0, &no_free, 1}, {"output-every-cycle", 0, &output_everycycle, 1}, {"no-logs", 0, &no_logs, 1}, + {"no-deltacchalf", 0, &no_deltacchalf, 1}, {0, 0, NULL, 0} }; @@ -1412,7 +1415,7 @@ int main(int argc, char *argv[]) } /* Check rejection and write figures of merit */ - check_rejection(crystals, n_crystals, full, max_B); + check_rejection(crystals, n_crystals, full, max_B, no_deltacchalf); show_all_residuals(crystals, n_crystals, full); if ( do_write_logs ) { @@ -1443,7 +1446,7 @@ int main(int argc, char *argv[]) push_res, 1); } /* else full still equals reference */ - check_rejection(crystals, n_crystals, full, max_B); + check_rejection(crystals, n_crystals, full, max_B, no_deltacchalf); show_all_residuals(crystals, n_crystals, full); if ( do_write_logs ) { diff --git a/src/rejection.c b/src/rejection.c index 01ed2cf0..371216a9 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -3,11 +3,11 @@ * * Crystal rejection for scaling * - * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY, + * Copyright © 2012-2018 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: - * 2010-2015 Thomas White <taw@physics.org> + * 2010-2018 Thomas White <taw@physics.org> * * This file is part of CrystFEL. * @@ -254,13 +254,16 @@ static void show_duds(Crystal **crystals, int n_crystals) } -void check_rejection(Crystal **crystals, int n, RefList *full, double max_B) +void check_rejection(Crystal **crystals, int n, RefList *full, double max_B, + int no_deltacchalf) { int i; int n_acc = 0; /* Check according to delta CC½ */ - if ( full != NULL ) check_deltacchalf(crystals, n, full); + if ( !no_deltacchalf && (full != NULL) ) { + check_deltacchalf(crystals, n, full); + } for ( i=0; i<n; i++ ) { if ( fabs(crystal_get_Bfac(crystals[i])) > max_B ) { diff --git a/src/rejection.h b/src/rejection.h index 8979313b..5a0c3e9f 100644 --- a/src/rejection.h +++ b/src/rejection.h @@ -3,11 +3,11 @@ * * Crystal rejection for scaling * - * Copyright © 2012-2015 Deutsches Elektronen-Synchrotron DESY, + * Copyright © 2012-2018 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. * * Authors: - * 2010-2015 Thomas White <taw@physics.org> + * 2010-2018 Thomas White <taw@physics.org> * * This file is part of CrystFEL. * @@ -39,6 +39,6 @@ extern void early_rejection(Crystal **crystals, int n); extern void check_rejection(Crystal **crystals, int n, RefList *full, - double max_B); + double max_B, int no_deltacchalf); #endif /* REJECTION_H */ |