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authorThomas White <taw@physics.org>2013-08-08 15:46:11 +0200
committerThomas White <taw@physics.org>2013-09-13 14:29:49 +0200
commit896ced2c5826b71cf270d75310b8ac0fd495063b (patch)
tree9646fcc0ad7611cdec07d2e5f81c4c9e715fb73f /tests/centering_check.c
parent333565a2b95c6e3aa24ef7c073ab779f3d7b992f (diff)
Fix incorrect handling of monoclinic C cells
Diffstat (limited to 'tests/centering_check.c')
-rw-r--r--tests/centering_check.c48
1 files changed, 30 insertions, 18 deletions
diff --git a/tests/centering_check.c b/tests/centering_check.c
index e17915d3..f4073072 100644
--- a/tests/centering_check.c
+++ b/tests/centering_check.c
@@ -212,17 +212,29 @@ int main(int argc, char *argv[])
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 100.0,
L_MONOCLINIC, 'P', 'c');
- /* Monoclinic A */
+ /* Monoclinic "C"-centered, unique axis a, three cell choices */
fail += check_centering(10e-10, 20e-10, 30e-10, 100.0, 90.0, 90.0,
- L_MONOCLINIC, 'A', 'a');
+ L_MONOCLINIC, 'B', 'a');
+ fail += check_centering(10e-10, 20e-10, 30e-10, 100.0, 90.0, 90.0,
+ L_MONOCLINIC, 'C', 'a');
+ fail += check_centering(10e-10, 20e-10, 30e-10, 100.0, 90.0, 90.0,
+ L_MONOCLINIC, 'I', 'a');
- /* Monoclinic B */
+ /* Monoclinic "C"-centered, unique axis b, three cell choices */
+ fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 100.0, 90.0,
+ L_MONOCLINIC, 'C', 'b');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 100.0, 90.0,
- L_MONOCLINIC, 'B', 'b');
+ L_MONOCLINIC, 'A', 'b');
+ fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 100.0, 90.0,
+ L_MONOCLINIC, 'I', 'b');
- /* Monoclinic C */
+ /* Monoclinic "C"-centered, unique axis c, three cell choices */
+ fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 100.0,
+ L_MONOCLINIC, 'A', 'c');
+ fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 100.0,
+ L_MONOCLINIC, 'B', 'c');
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 100.0,
- L_MONOCLINIC, 'C', 'c');
+ L_MONOCLINIC, 'I', 'c');
/* Orthorhombic P */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
@@ -230,15 +242,15 @@ int main(int argc, char *argv[])
/* Orthorhombic A */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
- L_ORTHORHOMBIC, 'A', 'a');
+ L_ORTHORHOMBIC, 'A', '*');
/* Orthorhombic B */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
- L_ORTHORHOMBIC, 'B', 'b');
+ L_ORTHORHOMBIC, 'B', '*');
/* Orthorhombic C */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
- L_ORTHORHOMBIC, 'C', 'c');
+ L_ORTHORHOMBIC, 'C', '*');
/* Orthorhombic I */
fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
@@ -249,19 +261,19 @@ int main(int argc, char *argv[])
L_ORTHORHOMBIC, 'F', '*');
/* Tetragonal P */
- fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
+ fail += check_centering(10e-10, 30e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'P', 'a');
- fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
+ fail += check_centering(30e-10, 10e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'P', 'b');
- fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
+ fail += check_centering(30e-10, 30e-10, 10e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'P', 'c');
/* Tetragonal I */
- fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
+ fail += check_centering(10e-10, 30e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'I', 'a');
- fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
+ fail += check_centering(30e-10, 10e-10, 30e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'I', 'b');
- fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 90.0,
+ fail += check_centering(30e-10, 30e-10, 10e-10, 90.0, 90.0, 90.0,
L_TETRAGONAL, 'I', 'c');
/* Rhombohedral R */
@@ -269,11 +281,11 @@ int main(int argc, char *argv[])
L_RHOMBOHEDRAL, 'R', '*');
/* Hexagonal P */
- fail += check_centering(10e-10, 20e-10, 30e-10, 120.0, 90.0, 90.0,
+ fail += check_centering(30e-10, 10e-10, 10e-10, 120.0, 90.0, 90.0,
L_HEXAGONAL, 'P', 'a');
- fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 120.0, 90.0,
+ fail += check_centering(10e-10, 30e-10, 10e-10, 90.0, 120.0, 90.0,
L_HEXAGONAL, 'P', 'b');
- fail += check_centering(10e-10, 20e-10, 30e-10, 90.0, 90.0, 120.0,
+ fail += check_centering(10e-10, 10e-10, 30e-10, 90.0, 90.0, 120.0,
L_HEXAGONAL, 'P', 'c');
/* Hexagonal H (PDB-speak for rhombohedral) */