From 6dc774e11fa507ba0b667b47e112acab4c7e4f15 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Fri, 7 Sep 2018 15:51:23 +0200
Subject: Add the actual deltaCChalf rejection

Initially set at mean deltaCChalf minus 2 sigma
---
 src/rejection.c | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)

(limited to 'src/rejection.c')

diff --git a/src/rejection.c b/src/rejection.c
index 371216a9..7b78803e 100644
--- a/src/rejection.c
+++ b/src/rejection.c
@@ -209,10 +209,18 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full)
 	double cchalf;
 	int i;
 	int nref;
+	double *vals;
+	double mean, sd;
 
 	cchalf = calculate_cchalf(full, full, NULL, &nref);
 	STATUS("Overall CChalf = %f (%i reflections)\n", cchalf*100.0, nref);
 
+	vals = malloc(n*sizeof(double));
+	if ( vals == NULL ) {
+		ERROR("Not enough memory for deltaCChalf check\n");
+		return;
+	}
+
 	for ( i=0; i<n; i++ ) {
 		double cchalf, cchalfi;
 		RefList *template = crystal_get_reflections(crystals[i]);
@@ -223,7 +231,20 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full)
 		STATUS("Without = %f", cchalfi*100.0);
 		STATUS("  Delta = %f  ", (cchalf - cchalfi)*100.0);
 		STATUS("(nref = %i)\n", nref);
+		vals[i] = cchalf - cchalfi;
+	}
+
+	mean = gsl_stats_mean(vals, 1, n);
+	sd = gsl_stats_sd_m(vals, 1, n, mean);
+	STATUS("deltaCChalf = %f ± %f %%\n", mean*100.0, sd*100.0);
+
+	for ( i=0; i<n; i++ ) {
+		if ( vals[i] < mean-2.0*sd ) {
+			crystal_set_user_flag(crystals[i], PRFLAG_DELTACCHALF);
+		}
 	}
+
+	free(vals);
 }
 
 
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