From 5aa5754866bacfc28e2a6308534413ce11b46a07 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Thu, 27 Sep 2018 14:39:50 +0200
Subject: xds: Fix space groups for lattices

---
 libcrystfel/src/xds.c | 26 ++++++++++++++++----------
 1 file changed, 16 insertions(+), 10 deletions(-)

(limited to 'libcrystfel/src')

diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c
index 01c12dca..cc8d48d2 100644
--- a/libcrystfel/src/xds.c
+++ b/libcrystfel/src/xds.c
@@ -235,13 +235,15 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
 	switch ( latt )
 	{
 		case L_TRICLINIC :
-		g = "1";
+		if ( centering == 'P' ) {
+			g = "1";
+		}
 		break;
 
 		case L_MONOCLINIC :
 		if ( centering == 'P' )	{
 			g = "3";
-		} else {
+		} else if ( centering == 'C' ) {
 			g = "5";
 		}
 		break;
@@ -253,7 +255,7 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
 			g = "20";
 		} else if ( centering == 'F' ) {
 			g = "22";
-		} else {
+		} else if ( centering == 'I' ) {
 			g = "23";
 		}
 		break;
@@ -261,21 +263,21 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
 		case L_TETRAGONAL :
 		if ( centering == 'P' ) {
 			g = "75";
-		} else {
+		} else if ( centering == 'I' ) {
 			g = "79";
 		}
 		break;
 
 		case L_RHOMBOHEDRAL :
-		if ( centering == 'P' ) {
-			g = "143";
-		} else {
+		if ( centering == 'R' ) {
 			g = "146";
 		}
 		break;
 
 		case L_HEXAGONAL :
-		g = "168";
+		if ( centering == 'P' ) {
+			g = "168";
+		}
 		break;
 
 		case L_CUBIC :
@@ -283,12 +285,11 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
 			g = "195";
 		} else if ( centering == 'F' ) {
 			g = "196";
-		} else {
+		} else if ( centering == 'I' ) {
 			g = "197";
 		}
 		break;
 	}
-	assert(g != NULL);
 
 	return g;
 }
@@ -442,6 +443,11 @@ void *xds_prepare(IndexingMethod *indm, UnitCell *cell)
 		return NULL;
 	}
 
+	if ( (cell != NULL) && (spacegroup_for_lattice(cell) == NULL) ) {
+		ERROR("Don't know how to ask XDS for your cell.\n");
+		return NULL;
+	}
+
 	xp = calloc(1, sizeof(*xp));
 	if ( xp == NULL ) return NULL;
 
-- 
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