Add tests/centering_check

2 files changed, 114 insertions, 0 deletions

diff --git a/tests/.gitignore b/tests/.gitignore
index c2a45f5a..16acffc3 100644
--- a/tests/.gitignore
+++ b/tests/.gitignore
@@ -5,4 +5,5 @@ gpu_sim_check
 integration_check
 pr_gradient_check
 symmetry_check
+centering_check
 .dirstamp
diff --git a/tests/centering_check.c b/tests/centering_check.c
new file mode 100644
index 00000000..0dc79a5f
--- /dev/null
+++ b/tests/centering_check.c
@@ -0,0 +1,113 @@
+/*
+ * centering_check.c
+ *
+ * Check that centering of cells works
+ *
+ * Copyright © 2012 Thomas White <taw@physics.org>
+ *
+ * This file is part of CrystFEL.
+ *
+ * CrystFEL is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * CrystFEL is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with CrystFEL.  If not, see <http://www.gnu.org/licenses/>.
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <stdlib.h>
+#include <stdio.h>
+#include <stdarg.h>
+
+#include <cell.h>
+#include <cell-utils.h>
+
+
+static int check_cell(UnitCell *cell)
+{
+	int err = 0;
+
+	if ( !cell_is_sensible(cell) ) {
+		ERROR("Warning: Unit cell parameters are not sensible.\n");
+		err = 1;
+	}
+
+	if ( !bravais_lattice(cell) ) {
+		ERROR("Warning: Unit cell is not a conventional Bravais"
+		      " lattice.\n");
+		err = 1;
+	}
+
+	if ( !right_handed(cell) ) {
+		ERROR("Warning: Unit cell is not right handed.\n");
+		err = 1;
+	}
+
+	return err;
+}
+
+
+static int check_centering()
+{
+	UnitCell *cell;
+	UnitCell *n;
+	int fail = 0;
+
+	cell = cell_new();
+
+	cell_set_parameters(cell, 10e-10, 20e-10, 30e-10,
+	                    deg2rad(90.0), deg2rad(90.0), deg2rad(100.0));
+	cell_set_centering(cell, 'C');
+	cell_set_lattice_type(cell, L_MONOCLINIC);
+	cell_set_unique_axis(cell, 'c');
+	if ( check_cell(cell) ) fail = 1;
+	n = uncenter_cell(cell);
+	if ( check_cell(n) ) fail = 1;
+
+	return fail;
+}
+
+
+
+int main(int argc, char *argv[])
+{
+	int fail = 0;
+
+	/* Triclinic P */
+	check_centering(10e-10, 20e-10, 30e-10, 100.0, 120.0, 140.0,
+	                L_TRICLINIC, 'P', '*',
+	                );
+	/* Monoclinic P */
+	/* Monoclinic A */
+	/* Monoclinic B */
+	/* Monoclinic C */
+	/* Orthorhombic P */
+	/* Orthorhombic A */
+	/* Orthorhombic B */
+	/* Orthorhombic C */
+	/* Orthorhombic I */
+	/* Orthorhombic F */
+	/* Tetragonal P */
+	/* Tetragonal I */
+	/* Rhombohedral R */
+	/* Hexagonal P */
+	/* Hexagonal H (PDB-speak for rhombohedral) */
+	/* Cubic P */
+	/* Cubic I */
+	/* Cubic F */
+
+
+	return fail;
+}