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authorThomas White <taw@physics.org>2012-08-29 16:30:36 +0200
committerThomas White <taw@physics.org>2012-10-02 15:02:12 +0200
commit7a7202862defd2b3638fbe16b7ec315c6c871321 (patch)
treed7ae24b15654213ab47d914d3fe4025d2423013d /tests/centering_check.c
parente67a04b7492806816f2c5ecbadd9814eb33068e1 (diff)
Add tests/centering_check
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diff --git a/tests/centering_check.c b/tests/centering_check.c
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+/*
+ * 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;
+}