diff options
| author | Thomas White <taw@physics.org> | 2013-08-08 15:46:11 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2013-09-13 14:29:49 +0200 |
| commit | 896ced2c5826b71cf270d75310b8ac0fd495063b (patch) | |
| tree | 9646fcc0ad7611cdec07d2e5f81c4c9e715fb73f /tests/centering_check.c | |
| parent | 333565a2b95c6e3aa24ef7c073ab779f3d7b992f (diff) | |
Fix incorrect handling of monoclinic C cells
Diffstat (limited to 'tests/centering_check.c')
| -rw-r--r-- | tests/centering_check.c | 48 |
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) */ |