From aec12416e6af499306fd7579ec897b7d03e0f251 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Tue, 12 Jan 2010 14:57:57 +0100
Subject: Read the unit cell the right way round

---
 src/cell.c  | 12 ++++++------
 src/cell.h  |  9 +++------
 src/dirax.c | 24 ++++++++++++------------
 3 files changed, 21 insertions(+), 24 deletions(-)

diff --git a/src/cell.c b/src/cell.c
index 94c013d1..447bd133 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -146,31 +146,31 @@ void cell_set_cartesian(UnitCell *cell,
 }
 
 
-void cell_set_cartesian_x(UnitCell *cell, double ax, double bx, double cx)
+void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az)
 {
 	if ( !cell ) return;
 
-	cell->ax = ax;  cell->bx = bx;  cell->cx = cx;
+	cell->ax = ax;  cell->ay = ay;  cell->az = az;
 
 	cell_update_crystallographic(cell);
 }
 
 
-void cell_set_cartesian_y(UnitCell *cell, double ay, double by, double cy)
+void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz)
 {
 	if ( !cell ) return;
 
-	cell->ay = ay;  cell->by = by;  cell->cy = cy;
+	cell->bx = bx;  cell->by = by;  cell->bz = bz;
 
 	cell_update_crystallographic(cell);
 }
 
 
-void cell_set_cartesian_z(UnitCell *cell, double az, double bz, double cz)
+void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz)
 {
 	if ( !cell ) return;
 
-	cell->az = az;  cell->bz = bz;  cell->cz = cz;
+	cell->cx = cx;  cell->cy = cy;  cell->cz = cz;
 
 	cell_update_crystallographic(cell);
 }
diff --git a/src/cell.h b/src/cell.h
index ba10d638..50046620 100644
--- a/src/cell.h
+++ b/src/cell.h
@@ -60,12 +60,9 @@ extern void cell_get_cartesian(UnitCell *cell,
                                double *bx, double *by, double *bz,
                                double *cx, double *cy, double *cz);
 
-extern void cell_set_cartesian_x(UnitCell *cell,
-                                double ax, double bx, double cx);
-extern void cell_set_cartesian_y(UnitCell *cell,
-                                 double ay, double by, double cy);
-extern void cell_set_cartesian_z(UnitCell *cell,
-                                 double az, double bz, double cz);
+extern void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az);
+extern void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz);
+extern void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz);
 
 extern void cell_get_reciprocal(UnitCell *cell,
                                double *asx, double *asy, double *asz,
diff --git a/src/dirax.c b/src/dirax.c
index 8606ff44..070e714d 100644
--- a/src/dirax.c
+++ b/src/dirax.c
@@ -83,26 +83,26 @@ static void dirax_parseline(const char *line, struct image *image)
 	/* Parse unit cell vectors as appropriate */
 	if ( image->dirax_read_cell == 1 ) {
 		/* First row of unit cell values */
-		float x1, x2, x3, d;
-		sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &x1, &x2, &x3);
-		cell_set_cartesian_x(image->molecule->cell,
-		                     x1*1e-10, x2*1e-10, x3*1e-10);
+		float ax, ay, az, d;
+		sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &ax, &ay, &az);
+		cell_set_cartesian_a(image->molecule->cell,
+		                     ax*1e-10, ay*1e-10, az*1e-10);
 		image->dirax_read_cell++;
 		return;
 	} else if ( image->dirax_read_cell == 2 ) {
 		/* First row of unit cell values */
-		float y1, y2, y3, d;
-		sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &y1, &y2, &y3);
-		cell_set_cartesian_y(image->molecule->cell,
-		                     y1*1e-10, y2*1e-10, y3*1e-10);
+		float bx, by, bz, d;
+		sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &bx, &by, &bz);
+		cell_set_cartesian_b(image->molecule->cell,
+		                     bx*1e-10, by*1e-10, bz*1e-10);
 		image->dirax_read_cell++;
 		return;
 	} else if ( image->dirax_read_cell == 3 ) {
 		/* First row of unit cell values */
-		float z1, z2, z3, d;
-		sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &z1, &z2, &z3);
-		cell_set_cartesian_z(image->molecule->cell,
-		                     z1*1e-10, z2*1e-10, z3*1e-10);
+		float cx, cy, cz, d;
+		sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &cx, &cy, &cz);
+		cell_set_cartesian_c(image->molecule->cell,
+		                     cx*1e-10, cy*1e-10, cz*1e-10);
 		STATUS("Read a direct space unit cell from DirAx\n");
 		/* FIXME: Do something */
 		image->dirax_read_cell = 0;
-- 
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