From 32fdb97adf4f03e0c3ddceb96e4fe6111c4125c0 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Wed, 6 Jun 2012 10:57:11 +0200
Subject: WIP

---
 libcrystfel/src/cell.c   |  3 +++
 libcrystfel/src/mosflm.c | 57 ++++++++++++++++++++++++++++++++++++++----------
 2 files changed, 48 insertions(+), 12 deletions(-)

(limited to 'libcrystfel/src')

diff --git a/libcrystfel/src/cell.c b/libcrystfel/src/cell.c
index 1cd6fb88..8f380128 100644
--- a/libcrystfel/src/cell.c
+++ b/libcrystfel/src/cell.c
@@ -1231,6 +1231,9 @@ UnitCell *load_cell_from_pdb(const char *filename)
 			memcpy(bes, line+40, 7);  bes[7] = '\0';
 			memcpy(gas, line+47, 7);  gas[7] = '\0';
 
+			STATUS("'%s' '%s' '%s'\n", as, bs, cs);
+			STATUS("'%s' '%s' '%s'\n", als, bes, gas);
+
 			r = sscanf(as, "%f", &a);
 			r += sscanf(bs, "%f", &b);
 			r += sscanf(cs, "%f", &c);
diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c
index ed118aa4..a2d8520e 100644
--- a/libcrystfel/src/mosflm.c
+++ b/libcrystfel/src/mosflm.c
@@ -272,14 +272,54 @@ static void mosflm_sendline(const char *line, struct mosflm_data *mosflm)
 }
 
 
+static const char *spacegroup_for_lattice(UnitCell *cell)
+{
+	LatticeType latt;
+	char centering;
+
+	latt = cell_get_lattice_type(cell);
+	centering = cell_get_centering(cell);
+
+	switch ( latt )
+	{
+		case L_TRICLINIC :
+		g = "1";
+		break;
+
+		case L_MONOCLINIC :
+		g = "2";
+		break;
+
+		case L_ORTHORHOMBIC :
+		g = "222";
+		break;
+
+		case L_TETRAGONAL :
+		g = "4";
+		break;
+
+		case L_RHOMBOHEDRAL :
+		g = "3";
+		break;
+
+		case L_HEXAGONAL :
+		g = "6";
+		break;
+
+		case L_CUBIC :
+		g = "23";
+		break;
+
+
+	return "P1";
+}
+
+
 static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm)
 {
 	char tmp[256];
-	char symm[32];
-	const char *sg;
 	double wavelength;
 	double a, b, c, alpha, beta, gamma;
-	int i, j;
 
 	switch ( mosflm->step ) {
 
@@ -305,15 +345,8 @@ static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm)
 
 		case 3 :
 		if ( mosflm->target_cell != NULL ) {
-			sg = cell_get_spacegroup(mosflm->target_cell);
-			/* Remove white space from space group */
-			j = 0;
-			for ( i=0; i<strlen(sg); i++ ) {
-				if (sg[i] != ' ') {
-					symm[j++] = sg[i];
-				}
-			}
-			symm[j] = '\0';
+			const char *symm;
+			symm = spacegroup_for_lattice(mosflm->target_cell);
 			snprintf(tmp, 255, "SYMM %s\n", symm);
 			mosflm_sendline(tmp, mosflm);
 		} else {
-- 
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