def test_hints(self):
hints = CoordinationGeometry.NeighborsSetsHints(hints_type="single_cap", options={"cap_index": 2, "csm_max": 8})
myhints = hints.hints({"csm": 12.0})
self.assertEqual(myhints, [])
hints2 = CoordinationGeometry.NeighborsSetsHints.from_dict(hints.as_dict())
self.assertEqual(hints.hints_type, hints2.hints_type)
self.assertEqual(hints.options, hints2.options)
def test_hints(self):
hints = CoordinationGeometry.NeighborsSetsHints(hints_type='single_cap',
options={'cap_index': 2, 'csm_max': 8})
myhints = hints.hints({'csm': 12.0})
self.assertEqual(myhints, [])
hints2 = CoordinationGeometry.NeighborsSetsHints.from_dict(hints.as_dict())
self.assertEqual(hints.hints_type, hints2.hints_type)
self.assertEqual(hints.options, hints2.options)
def test_coordination_geometry(self):
cg_oct = allcg["O:6"]
cg_oct2 = CoordinationGeometry.from_dict(cg_oct.as_dict())
self.assertArrayAlmostEqual(cg_oct.central_site, cg_oct2.central_site)
self.assertArrayAlmostEqual(cg_oct.points, cg_oct2.points)
self.assertEqual(
cg_oct.__str__(),
"Coordination geometry type : Octahedron (IUPAC: OC-6 || IUCr: [6o])\n"
"\n"
" - coordination number : 6\n"
" - list of points :\n"
" - [0.0, 0.0, 1.0]\n"
" - [0.0, 0.0, -1.0]\n"
" - [1.0, 0.0, 0.0]\n"
" - [-1.0, 0.0, 0.0]\n"
" - [0.0, 1.0, 0.0]\n"
" - [0.0, -1.0, 0.0]\n"
"------------------------------------------------------------\n",
)
self.assertEqual(cg_oct.__len__(), 6)
self.assertEqual(cg_oct.ce_symbol, cg_oct.mp_symbol)
self.assertTrue(cg_oct.is_implemented())
self.assertEqual(cg_oct.get_name(), "Octahedron")
self.assertEqual(cg_oct.IUPAC_symbol, "OC-6")
self.assertEqual(cg_oct.IUPAC_symbol_str, "OC-6")
self.assertEqual(cg_oct.IUCr_symbol, "[6o]")
self.assertEqual(cg_oct.IUCr_symbol_str, "[6o]")
cg_oct.permutations_safe_override = True
self.assertEqual(cg_oct.number_of_permutations, 720.0)
self.assertEqual(cg_oct.ref_permutation([0, 3, 2, 4, 5, 1]),
(0, 3, 1, 5, 2, 4))
sites = [FakeSite(coords=pp) for pp in cg_oct.points]
faces = [
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]],
]
self.assertArrayAlmostEqual(
cg_oct.faces(sites=sites, permutation=[0, 3, 2, 4, 5, 1]), faces)
faces = [
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
]
self.assertArrayAlmostEqual(cg_oct.faces(sites=sites), faces)
edges = [
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 1.0, 0.0], [0.0, 0.0, -1.0]],
]
self.assertArrayAlmostEqual(
cg_oct.edges(sites=sites, permutation=[0, 3, 2, 4, 5, 1]), edges)
edges = [
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0]],
[[0.0, 0.0, -1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [0.0, -1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
]
self.assertArrayAlmostEqual(cg_oct.edges(sites=sites), edges)
self.assertArrayAlmostEqual(
cg_oct.solid_angles(),
[2.0943951, 2.0943951, 2.0943951, 2.0943951, 2.0943951, 2.0943951],
)
pmeshes = cg_oct.get_pmeshes(sites=sites)
self.assertEqual(
pmeshes[0]["pmesh_string"],
"14\n 0.00000000 0.00000000 1.00000000\n"
" 0.00000000 0.00000000 -1.00000000\n"
" 1.00000000 0.00000000 0.00000000\n"
" -1.00000000 0.00000000 0.00000000\n"
" 0.00000000 1.00000000 0.00000000\n"
" 0.00000000 -1.00000000 0.00000000\n"
" 0.33333333 0.33333333 0.33333333\n"
" 0.33333333 -0.33333333 0.33333333\n"
" -0.33333333 0.33333333 0.33333333\n"
" -0.33333333 -0.33333333 0.33333333\n"
" 0.33333333 0.33333333 -0.33333333\n"
" 0.33333333 -0.33333333 -0.33333333\n"
" -0.33333333 0.33333333 -0.33333333\n"
" -0.33333333 -0.33333333 -0.33333333\n"
"8\n4\n0\n2\n4\n0\n4\n0\n2\n5\n0\n4\n0\n3\n4\n0\n"
"4\n0\n3\n5\n0\n4\n1\n2\n4\n1\n4\n1\n2\n5\n1\n4\n"
"1\n3\n4\n1\n4\n1\n3\n5\n1\n",
)
allcg_str = allcg.__str__()
self.assertTrue(
"\n#=======================================================#\n"
"# List of coordination geometries currently implemented #\n"
"#=======================================================#\n"
"\nCoordination geometry type : Single neighbor (IUCr: [1l])\n\n"
" - coordination number : 1\n"
" - list of points :\n"
" - [0.0, 0.0, 1.0]\n"
"------------------------------------------------------------\n\n"
in allcg_str)
self.assertTrue(
"Coordination geometry type : Trigonal plane (IUPAC: TP-3 || IUCr: [3l])\n\n"
" - coordination number : 3\n"
" - list of points :\n" in allcg_str)
all_symbols = [
"S:1",
"L:2",
"A:2",
"TL:3",
"TY:3",
"TS:3",
"T:4",
"S:4",
"SY:4",
"SS:4",
"PP:5",
"S:5",
"T:5",
"O:6",
"T:6",
"PP:6",
"PB:7",
"ST:7",
"ET:7",
"FO:7",
"C:8",
"SA:8",
"SBT:8",
"TBT:8",
"DD:8",
"DDPN:8",
"HB:8",
"BO_1:8",
"BO_2:8",
"BO_3:8",
"TC:9",
"TT_1:9",
"TT_2:9",
"TT_3:9",
"HD:9",
"TI:9",
"SMA:9",
"SS:9",
"TO_1:9",
"TO_2:9",
"TO_3:9",
"PP:10",
"PA:10",
"SBSA:10",
"MI:10",
"S:10",
"H:10",
"BS_1:10",
"BS_2:10",
"TBSA:10",
"PCPA:11",
"H:11",
"SH:11",
"CO:11",
"DI:11",
"I:12",
"PBP:12",
"TT:12",
"C:12",
"AC:12",
"SC:12",
"S:12",
"HP:12",
"HA:12",
"SH:13",
"DD:20",
"UNKNOWN",
"UNCLEAR",
]
self.assertEqual(len(allcg.get_geometries()), 68)
self.assertEqual(len(allcg.get_geometries(coordination=3)), 3)
self.assertEqual(sorted(allcg.get_geometries(returned="mp_symbol")),
sorted(all_symbols))
self.assertEqual(
sorted(allcg.get_geometries(returned="mp_symbol", coordination=3)),
["TL:3", "TS:3", "TY:3"],
)
self.assertEqual(
allcg.get_symbol_name_mapping(coordination=3),
{
"TY:3": "Triangular non-coplanar",
"TL:3": "Trigonal plane",
"TS:3": "T-shaped",
},
)
self.assertEqual(
allcg.get_symbol_cn_mapping(coordination=3),
{
"TY:3": 3,
"TL:3": 3,
"TS:3": 3
},
)
self.assertEqual(
sorted(
allcg.get_implemented_geometries(coordination=4,
returned="mp_symbol")),
["S:4", "SS:4", "SY:4", "T:4"],
)
self.assertEqual(
sorted(allcg.get_not_implemented_geometries(returned="mp_symbol")),
["CO:11", "H:10", "S:10", "S:12", "UNCLEAR", "UNKNOWN"],
)
self.assertEqual(
allcg.get_geometry_from_name("Octahedron").mp_symbol,
cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_name("Octahedran")
self.assertEqual(
str(cm.exception),
'No coordination geometry found with name "Octahedran"')
self.assertEqual(
allcg.get_geometry_from_IUPAC_symbol("OC-6").mp_symbol,
cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_IUPAC_symbol("OC-7")
self.assertEqual(
str(cm.exception),
'No coordination geometry found with IUPAC symbol "OC-7"')
self.assertEqual(
allcg.get_geometry_from_IUCr_symbol("[6o]").mp_symbol,
cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_IUCr_symbol("[6oct]")
self.assertEqual(
str(cm.exception),
'No coordination geometry found with IUCr symbol "[6oct]"',
)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_mp_symbol("O:7")
self.assertEqual(
str(cm.exception),
'No coordination geometry found with mp_symbol "O:7"')
self.assertEqual(
allcg.pretty_print(maxcn=4),
"+-------------------------+\n| Coordination geometries |\n+-------------------------+\n"
"\n==>> CN = 1 <<==\n - S:1 : Single neighbor\n\n"
"==>> CN = 2 <<==\n"
" - L:2 : Linear\n - A:2 : Angular\n\n"
"==>> CN = 3 <<==\n"
" - TL:3 : Trigonal plane\n - TY:3 : Triangular non-coplanar\n - TS:3 : T-shaped\n\n"
"==>> CN = 4 <<==\n - T:4 : Tetrahedron\n - S:4 : Square plane\n"
" - SY:4 : Square non-coplanar\n - SS:4 : See-saw\n\n",
)
self.assertEqual(
allcg.pretty_print(maxcn=2, type="all_geometries_latex"),
"\\subsection*{Coordination 1}\n\n\\begin{itemize}\n"
"\\item S:1 $\\rightarrow$ Single neighbor (IUPAC : None - IUCr : $[$1l$]$)\n"
"\\end{itemize}\n\n\\subsection*{Coordination 2}\n\n\\begin{itemize}\n"
"\\item L:2 $\\rightarrow$ Linear (IUPAC : L-2 - IUCr : $[$2l$]$)\n"
"\\item A:2 $\\rightarrow$ Angular (IUPAC : A-2 - IUCr : $[$2n$]$)\n"
"\\end{itemize}\n\n",
)
self.assertEqual(
allcg.pretty_print(maxcn=2, type="all_geometries_latex_images"),
"\\section*{Coordination 1}\n\n\\subsubsection*{S:1 : Single neighbor}\n\n"
"IUPAC : None\n\nIUCr : [1l]\n\n\\begin{center}\n"
"\\includegraphics[scale=0.15]{images/S_1.png}\n"
"\\end{center}\n\n\\section*{Coordination 2}\n\n"
"\\subsubsection*{L:2 : Linear}\n\nIUPAC : L-2\n\n"
"IUCr : [2l]\n\n\\begin{center}\n\\includegraphics[scale=0.15]{images/L_2.png}\n"
"\\end{center}\n\n\\subsubsection*{A:2 : Angular}\n\nIUPAC : A-2\n\nIUCr : [2n]\n\n"
"\\begin{center}\n\\includegraphics[scale=0.15]{images/A_2.png}\n\\end{center}\n\n",
)
self.assertDictEqual(allcg.minpoints, {
6: 2,
7: 2,
8: 2,
9: 2,
10: 2,
11: 2,
12: 2,
13: 3,
20: 2
})
self.assertDictEqual(
allcg.maxpoints,
{
6: 5,
7: 5,
8: 6,
9: 7,
10: 6,
11: 5,
12: 8,
13: 6,
20: 10
},
)
self.assertDictEqual(
allcg.maxpoints_inplane,
{
6: 5,
7: 5,
8: 6,
9: 7,
10: 6,
11: 5,
12: 8,
13: 6,
20: 10
},
)
self.assertDictEqual(
allcg.separations_cg,
{
6: {
(0, 3, 3): ["O:6", "T:6"],
(1, 4, 1): ["O:6"],
(0, 5, 1): ["PP:6"],
(2, 2, 2): ["PP:6"],
(0, 4, 2): ["T:6"],
},
7: {
(1, 3, 3): ["ET:7", "FO:7"],
(2, 3, 2): ["PB:7", "ST:7", "ET:7"],
(1, 4, 2): ["ST:7", "FO:7"],
(1, 5, 1): ["PB:7"],
},
8: {
(1, 6, 1): ["HB:8"],
(0, 4, 4): ["C:8", "SA:8", "SBT:8"],
(1, 4, 3): ["SA:8", "SBT:8", "BO_2:8", "BO_3:8"],
(2, 4, 2): [
"C:8",
"TBT:8",
"DD:8",
"DDPN:8",
"HB:8",
"BO_1:8",
"BO_1:8",
"BO_2:8",
"BO_2:8",
"BO_3:8",
"BO_3:8",
],
},
9: {
(3, 3, 3): [
"TT_1:9",
"TT_1:9",
"TT_2:9",
"SMA:9",
"SMA:9",
"TO_1:9",
"TO_3:9",
],
(0, 6, 3): ["TC:9"],
(2, 4, 3): [
"TC:9",
"TT_2:9",
"TT_3:9",
"TI:9",
"SS:9",
"TO_1:9",
"TO_1:9",
"TO_2:9",
"TO_3:9",
],
(1, 3, 5): ["TI:9"],
(1, 4, 4): ["TT_1:9", "SMA:9", "SS:9"],
(2, 3, 4): ["TC:9"],
(2, 5, 2): ["TT_3:9", "SS:9", "TO_2:9"],
(1, 7, 1): ["HD:9"],
},
10: {
(0, 5, 5): ["PP:10", "PA:10"],
(3, 4, 3):
["PA:10", "SBSA:10", "MI:10", "BS_2:10", "TBSA:10"],
(2, 6, 2): ["BS_1:10"],
(2, 4, 4): ["PP:10", "MI:10", "BS_2:10"],
(3, 3, 4): ["SBSA:10"],
(1, 4, 5): ["BS_2:10"],
(0, 4, 6): ["BS_1:10", "TBSA:10"],
},
11: {
(4, 3, 4): ["PCPA:11"],
(3, 4, 4): ["DI:11"],
(1, 5, 5): ["PCPA:11", "DI:11"],
(3, 5, 3): ["H:11"],
},
12: {
(3, 3, 6): ["TT:12"],
(2, 4, 6): ["TT:12"],
(0, 6, 6): ["HP:12", "HA:12"],
(3, 6, 3): ["C:12", "AC:12"],
(4, 4, 4): ["I:12", "PBP:12", "C:12", "HP:12"],
(0, 8, 4): ["SC:12"],
},
13: {
(0, 6, 7): ["SH:13"]
},
20: {
(5, 10, 5): ["DD:20"]
},
},
)
def test_coordination_geometry(self):
cg_oct = allcg['O:6']
cg_oct2 = CoordinationGeometry.from_dict(cg_oct.as_dict())
self.assertArrayAlmostEqual(cg_oct.central_site, cg_oct2.central_site)
self.assertArrayAlmostEqual(cg_oct.points, cg_oct2.points)
self.assertEqual(cg_oct.__str__(), 'Coordination geometry type : Octahedron (IUPAC: OC-6 || IUCr: [6o])\n'
'\n'
' - coordination number : 6\n'
' - list of points :\n'
' - [0.0, 0.0, 1.0]\n'
' - [0.0, 0.0, -1.0]\n'
' - [1.0, 0.0, 0.0]\n'
' - [-1.0, 0.0, 0.0]\n'
' - [0.0, 1.0, 0.0]\n'
' - [0.0, -1.0, 0.0]\n'
'------------------------------------------------------------\n')
self.assertEqual(cg_oct.__len__(), 6)
self.assertEqual(cg_oct.ce_symbol, cg_oct.mp_symbol)
self.assertTrue(cg_oct.is_implemented())
self.assertEqual(cg_oct.get_name(), 'Octahedron')
self.assertEqual(cg_oct.IUPAC_symbol, 'OC-6')
self.assertEqual(cg_oct.IUPAC_symbol_str, 'OC-6')
self.assertEqual(cg_oct.IUCr_symbol, '[6o]')
self.assertEqual(cg_oct.IUCr_symbol_str, '[6o]')
cg_oct.permutations_safe_override = True
self.assertEqual(cg_oct.number_of_permutations, 720.0)
self.assertEqual(cg_oct.ref_permutation([0, 3, 2, 4, 5, 1]), (0, 3, 1, 5, 2, 4))
sites = [FakeSite(coords=pp) for pp in cg_oct.points]
faces = [[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]]]
self.assertArrayAlmostEqual(cg_oct.faces(sites=sites, permutation=[0, 3, 2, 4, 5, 1]), faces)
faces = [[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]]]
self.assertArrayAlmostEqual(cg_oct.faces(sites=sites), faces)
edges = [[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 1.0, 0.0], [0.0, 0.0, -1.0]]]
self.assertArrayAlmostEqual(cg_oct.edges(sites=sites, permutation=[0, 3, 2, 4, 5, 1]), edges)
edges = [[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0]],
[[0.0, 0.0, -1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [0.0, -1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]]]
self.assertArrayAlmostEqual(cg_oct.edges(sites=sites), edges)
self.assertArrayAlmostEqual(cg_oct.solid_angles(),
[2.0943951, 2.0943951, 2.0943951, 2.0943951, 2.0943951, 2.0943951])
pmeshes = cg_oct.get_pmeshes(sites=sites)
self.assertEqual(pmeshes[0]['pmesh_string'],
'14\n 0.00000000 0.00000000 1.00000000\n'
' 0.00000000 0.00000000 -1.00000000\n'
' 1.00000000 0.00000000 0.00000000\n'
' -1.00000000 0.00000000 0.00000000\n'
' 0.00000000 1.00000000 0.00000000\n'
' 0.00000000 -1.00000000 0.00000000\n'
' 0.33333333 0.33333333 0.33333333\n'
' 0.33333333 -0.33333333 0.33333333\n'
' -0.33333333 0.33333333 0.33333333\n'
' -0.33333333 -0.33333333 0.33333333\n'
' 0.33333333 0.33333333 -0.33333333\n'
' 0.33333333 -0.33333333 -0.33333333\n'
' -0.33333333 0.33333333 -0.33333333\n'
' -0.33333333 -0.33333333 -0.33333333\n'
'8\n4\n0\n2\n4\n0\n4\n0\n2\n5\n0\n4\n0\n3\n4\n0\n'
'4\n0\n3\n5\n0\n4\n1\n2\n4\n1\n4\n1\n2\n5\n1\n4\n'
'1\n3\n4\n1\n4\n1\n3\n5\n1\n')
allcg_str = allcg.__str__()
self.assertTrue('\n#=======================================================#\n'
'# List of coordination geometries currently implemented #\n'
'#=======================================================#\n'
'\nCoordination geometry type : Single neighbor (IUCr: [1l])\n\n'
' - coordination number : 1\n'
' - list of points :\n'
' - [0.0, 0.0, 1.0]\n'
'------------------------------------------------------------\n\n' in allcg_str)
self.assertTrue('Coordination geometry type : Trigonal plane (IUPAC: TP-3 || IUCr: [3l])\n\n'
' - coordination number : 3\n'
' - list of points :\n' in allcg_str)
all_symbols = [u'S:1', u'L:2', u'A:2', u'TL:3', u'TY:3', u'TS:3', u'T:4', u'S:4', u'SY:4', u'SS:4',
u'PP:5', u'S:5', u'T:5', u'O:6', u'T:6', u'PP:6', u'PB:7', u'ST:7', u'ET:7', u'FO:7',
u'C:8', u'SA:8', u'SBT:8', u'TBT:8', u'DD:8', u'DDPN:8', u'HB:8', u'BO_1:8', u'BO_2:8',
u'BO_3:8', u'TC:9', u'TT_1:9', u'TT_2:9', u'TT_3:9', u'HD:9', u'TI:9', u'SMA:9', u'SS:9',
u'TO_1:9', u'TO_2:9', u'TO_3:9', u'PP:10', u'PA:10', u'SBSA:10', u'MI:10', u'S:10',
u'H:10', u'BS_1:10', u'BS_2:10', u'TBSA:10', u'PCPA:11', u'H:11', u'SH:11', u'CO:11',
u'DI:11', u'I:12', u'PBP:12', u'TT:12', u'C:12', u'AC:12', u'SC:12', u'S:12', u'HP:12',
u'HA:12', u'SH:13', u'DD:20', u'UNKNOWN', u'UNCLEAR']
self.assertEqual(len(allcg.get_geometries()), 68)
self.assertEqual(len(allcg.get_geometries(coordination=3)), 3)
self.assertEqual(sorted(allcg.get_geometries(returned='mp_symbol')), sorted(all_symbols))
self.assertEqual(sorted(allcg.get_geometries(returned='mp_symbol', coordination=3)),
['TL:3', 'TS:3', 'TY:3'])
self.assertEqual(allcg.get_symbol_name_mapping(coordination=3),
{u'TY:3': u'Triangular non-coplanar', u'TL:3': u'Trigonal plane', u'TS:3': u'T-shaped'})
self.assertEqual(allcg.get_symbol_cn_mapping(coordination=3),
{u'TY:3': 3, u'TL:3': 3, u'TS:3': 3})
self.assertEqual(sorted(allcg.get_implemented_geometries(coordination=4, returned='mp_symbol')),
[u'S:4', u'SS:4', u'SY:4', u'T:4'])
self.assertEqual(sorted(allcg.get_not_implemented_geometries(returned='mp_symbol')),
[u'CO:11', u'DD:20', u'H:10', u'S:10', u'S:12', u'UNCLEAR', u'UNKNOWN'])
self.assertEqual(allcg.get_geometry_from_name('Octahedron').mp_symbol, cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_name('Octahedran')
self.assertEqual(str(cm.exception), 'No coordination geometry found with name "Octahedran"')
self.assertEqual(allcg.get_geometry_from_IUPAC_symbol('OC-6').mp_symbol, cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_IUPAC_symbol('OC-7')
self.assertEqual(str(cm.exception), 'No coordination geometry found with IUPAC symbol "OC-7"')
self.assertEqual(allcg.get_geometry_from_IUCr_symbol('[6o]').mp_symbol, cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_IUCr_symbol('[6oct]')
self.assertEqual(str(cm.exception), 'No coordination geometry found with IUCr symbol "[6oct]"')
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_mp_symbol('O:7')
self.assertEqual(str(cm.exception), 'No coordination geometry found with mp_symbol "O:7"')
self.assertEqual(allcg.pretty_print(maxcn=4),
'+-------------------------+\n| Coordination geometries |\n+-------------------------+\n'
'\n==>> CN = 1 <<==\n - S:1 : Single neighbor\n\n'
'==>> CN = 2 <<==\n'
' - L:2 : Linear\n - A:2 : Angular\n\n'
'==>> CN = 3 <<==\n'
' - TL:3 : Trigonal plane\n - TY:3 : Triangular non-coplanar\n - TS:3 : T-shaped\n\n'
'==>> CN = 4 <<==\n - T:4 : Tetrahedron\n - S:4 : Square plane\n'
' - SY:4 : Square non-coplanar\n - SS:4 : See-saw\n\n' )
self.assertEqual(allcg.pretty_print(maxcn=2, type='all_geometries_latex'),
'\\subsection*{Coordination 1}\n\n\\begin{itemize}\n'
'\\item S:1 $\\rightarrow$ Single neighbor (IUPAC : None - IUCr : $[$1l$]$)\n'
'\\end{itemize}\n\n\\subsection*{Coordination 2}\n\n\\begin{itemize}\n'
'\\item L:2 $\\rightarrow$ Linear (IUPAC : L-2 - IUCr : $[$2l$]$)\n'
'\\item A:2 $\\rightarrow$ Angular (IUPAC : A-2 - IUCr : $[$2n$]$)\n'
'\\end{itemize}\n\n')
self.assertEqual(allcg.pretty_print(maxcn=2, type='all_geometries_latex_images'),
'\\section*{Coordination 1}\n\n\\subsubsection*{S:1 : Single neighbor}\n\n'
'IUPAC : None\n\nIUCr : [1l]\n\n\\begin{center}\n'
'\\includegraphics[scale=0.15]{images/S_1.png}\n'
'\\end{center}\n\n\\section*{Coordination 2}\n\n'
'\\subsubsection*{L:2 : Linear}\n\nIUPAC : L-2\n\n'
'IUCr : [2l]\n\n\\begin{center}\n\\includegraphics[scale=0.15]{images/L_2.png}\n'
'\\end{center}\n\n\\subsubsection*{A:2 : Angular}\n\nIUPAC : A-2\n\nIUCr : [2n]\n\n'
'\\begin{center}\n\\includegraphics[scale=0.15]{images/A_2.png}\n\\end{center}\n\n')
def test_coordination_geometry(self):
cg_oct = allcg['O:6']
cg_oct2 = CoordinationGeometry.from_dict(cg_oct.as_dict())
self.assertArrayAlmostEqual(cg_oct.central_site, cg_oct2.central_site)
self.assertArrayAlmostEqual(cg_oct.points, cg_oct2.points)
self.assertEqual(
cg_oct.__str__(),
'Coordination geometry type : Octahedron (IUPAC: OC-6 || IUCr: [6o])\n'
'\n'
' - coordination number : 6\n'
' - list of points :\n'
' - [0.0, 0.0, 1.0]\n'
' - [0.0, 0.0, -1.0]\n'
' - [1.0, 0.0, 0.0]\n'
' - [-1.0, 0.0, 0.0]\n'
' - [0.0, 1.0, 0.0]\n'
' - [0.0, -1.0, 0.0]\n'
'------------------------------------------------------------\n')
self.assertEqual(cg_oct.__len__(), 6)
self.assertEqual(cg_oct.ce_symbol, cg_oct.mp_symbol)
self.assertTrue(cg_oct.is_implemented())
self.assertEqual(cg_oct.get_name(), 'Octahedron')
self.assertEqual(cg_oct.IUPAC_symbol, 'OC-6')
self.assertEqual(cg_oct.IUPAC_symbol_str, 'OC-6')
self.assertEqual(cg_oct.IUCr_symbol, '[6o]')
self.assertEqual(cg_oct.IUCr_symbol_str, '[6o]')
cg_oct.permutations_safe_override = True
self.assertEqual(cg_oct.number_of_permutations, 720.0)
self.assertEqual(cg_oct.ref_permutation([0, 3, 2, 4, 5, 1]),
(0, 3, 1, 5, 2, 4))
sites = [FakeSite(coords=pp) for pp in cg_oct.points]
faces = [[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]]]
self.assertArrayAlmostEqual(
cg_oct.faces(sites=sites, permutation=[0, 3, 2, 4, 5, 1]), faces)
faces = [[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]]]
self.assertArrayAlmostEqual(cg_oct.faces(sites=sites), faces)
edges = [[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 0.0, -1.0]],
[[-1.0, 0.0, 0.0], [1.0, 0.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, 0.0, -1.0]],
[[0.0, 1.0, 0.0], [0.0, -1.0, 0.0]],
[[0.0, 1.0, 0.0], [0.0, 0.0, -1.0]]]
self.assertArrayAlmostEqual(
cg_oct.edges(sites=sites, permutation=[0, 3, 2, 4, 5, 1]), edges)
edges = [[[0.0, 0.0, 1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [-1.0, 0.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, 1.0], [0.0, -1.0, 0.0]],
[[0.0, 0.0, -1.0], [1.0, 0.0, 0.0]],
[[0.0, 0.0, -1.0], [-1.0, 0.0, 0.0]],
[[0.0, 0.0, -1.0], [0.0, 1.0, 0.0]],
[[0.0, 0.0, -1.0], [0.0, -1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[1.0, 0.0, 0.0], [0.0, -1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]],
[[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0]]]
self.assertArrayAlmostEqual(cg_oct.edges(sites=sites), edges)
self.assertArrayAlmostEqual(
cg_oct.solid_angles(),
[2.0943951, 2.0943951, 2.0943951, 2.0943951, 2.0943951, 2.0943951])
pmeshes = cg_oct.get_pmeshes(sites=sites)
self.assertEqual(
pmeshes[0]['pmesh_string'],
'14\n 0.00000000 0.00000000 1.00000000\n'
' 0.00000000 0.00000000 -1.00000000\n'
' 1.00000000 0.00000000 0.00000000\n'
' -1.00000000 0.00000000 0.00000000\n'
' 0.00000000 1.00000000 0.00000000\n'
' 0.00000000 -1.00000000 0.00000000\n'
' 0.33333333 0.33333333 0.33333333\n'
' 0.33333333 -0.33333333 0.33333333\n'
' -0.33333333 0.33333333 0.33333333\n'
' -0.33333333 -0.33333333 0.33333333\n'
' 0.33333333 0.33333333 -0.33333333\n'
' 0.33333333 -0.33333333 -0.33333333\n'
' -0.33333333 0.33333333 -0.33333333\n'
' -0.33333333 -0.33333333 -0.33333333\n'
'8\n4\n0\n2\n4\n0\n4\n0\n2\n5\n0\n4\n0\n3\n4\n0\n'
'4\n0\n3\n5\n0\n4\n1\n2\n4\n1\n4\n1\n2\n5\n1\n4\n'
'1\n3\n4\n1\n4\n1\n3\n5\n1\n')
allcg_str = allcg.__str__()
self.assertTrue(
'\n#=======================================================#\n'
'# List of coordination geometries currently implemented #\n'
'#=======================================================#\n'
'\nCoordination geometry type : Single neighbor (IUCr: [1l])\n\n'
' - coordination number : 1\n'
' - list of points :\n'
' - [0.0, 0.0, 1.0]\n'
'------------------------------------------------------------\n\n'
in allcg_str)
self.assertTrue(
'Coordination geometry type : Trigonal plane (IUPAC: TP-3 || IUCr: [3l])\n\n'
' - coordination number : 3\n'
' - list of points :\n' in allcg_str)
all_symbols = [
u'S:1', u'L:2', u'A:2', u'TL:3', u'TY:3', u'TS:3', u'T:4', u'S:4',
u'SY:4', u'SS:4', u'PP:5', u'S:5', u'T:5', u'O:6', u'T:6', u'PP:6',
u'PB:7', u'ST:7', u'ET:7', u'FO:7', u'C:8', u'SA:8', u'SBT:8',
u'TBT:8', u'DD:8', u'DDPN:8', u'HB:8', u'BO_1:8', u'BO_2:8',
u'BO_3:8', u'TC:9', u'TT_1:9', u'TT_2:9', u'TT_3:9', u'HD:9',
u'TI:9', u'SMA:9', u'SS:9', u'TO_1:9', u'TO_2:9', u'TO_3:9',
u'PP:10', u'PA:10', u'SBSA:10', u'MI:10', u'S:10', u'H:10',
u'BS_1:10', u'BS_2:10', u'TBSA:10', u'PCPA:11', u'H:11', u'SH:11',
u'CO:11', u'DI:11', u'I:12', u'PBP:12', u'TT:12', u'C:12',
u'AC:12', u'SC:12', u'S:12', u'HP:12', u'HA:12', u'SH:13',
u'DD:20', u'UNKNOWN', u'UNCLEAR'
]
self.assertEqual(len(allcg.get_geometries()), 68)
self.assertEqual(len(allcg.get_geometries(coordination=3)), 3)
self.assertEqual(sorted(allcg.get_geometries(returned='mp_symbol')),
sorted(all_symbols))
self.assertEqual(
sorted(allcg.get_geometries(returned='mp_symbol', coordination=3)),
['TL:3', 'TS:3', 'TY:3'])
self.assertEqual(
allcg.get_symbol_name_mapping(coordination=3), {
u'TY:3': u'Triangular non-coplanar',
u'TL:3': u'Trigonal plane',
u'TS:3': u'T-shaped'
})
self.assertEqual(allcg.get_symbol_cn_mapping(coordination=3), {
u'TY:3': 3,
u'TL:3': 3,
u'TS:3': 3
})
self.assertEqual(
sorted(
allcg.get_implemented_geometries(coordination=4,
returned='mp_symbol')),
[u'S:4', u'SS:4', u'SY:4', u'T:4'])
self.assertEqual(
sorted(allcg.get_not_implemented_geometries(returned='mp_symbol')),
[u'CO:11', u'H:10', u'S:10', u'S:12', u'UNCLEAR', u'UNKNOWN'])
self.assertEqual(
allcg.get_geometry_from_name('Octahedron').mp_symbol,
cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_name('Octahedran')
self.assertEqual(
str(cm.exception),
'No coordination geometry found with name "Octahedran"')
self.assertEqual(
allcg.get_geometry_from_IUPAC_symbol('OC-6').mp_symbol,
cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_IUPAC_symbol('OC-7')
self.assertEqual(
str(cm.exception),
'No coordination geometry found with IUPAC symbol "OC-7"')
self.assertEqual(
allcg.get_geometry_from_IUCr_symbol('[6o]').mp_symbol,
cg_oct.mp_symbol)
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_IUCr_symbol('[6oct]')
self.assertEqual(
str(cm.exception),
'No coordination geometry found with IUCr symbol "[6oct]"')
with self.assertRaises(LookupError) as cm:
allcg.get_geometry_from_mp_symbol('O:7')
self.assertEqual(
str(cm.exception),
'No coordination geometry found with mp_symbol "O:7"')
self.assertEqual(
allcg.pretty_print(maxcn=4),
'+-------------------------+\n| Coordination geometries |\n+-------------------------+\n'
'\n==>> CN = 1 <<==\n - S:1 : Single neighbor\n\n'
'==>> CN = 2 <<==\n'
' - L:2 : Linear\n - A:2 : Angular\n\n'
'==>> CN = 3 <<==\n'
' - TL:3 : Trigonal plane\n - TY:3 : Triangular non-coplanar\n - TS:3 : T-shaped\n\n'
'==>> CN = 4 <<==\n - T:4 : Tetrahedron\n - S:4 : Square plane\n'
' - SY:4 : Square non-coplanar\n - SS:4 : See-saw\n\n')
self.assertEqual(
allcg.pretty_print(maxcn=2, type='all_geometries_latex'),
'\\subsection*{Coordination 1}\n\n\\begin{itemize}\n'
'\\item S:1 $\\rightarrow$ Single neighbor (IUPAC : None - IUCr : $[$1l$]$)\n'
'\\end{itemize}\n\n\\subsection*{Coordination 2}\n\n\\begin{itemize}\n'
'\\item L:2 $\\rightarrow$ Linear (IUPAC : L-2 - IUCr : $[$2l$]$)\n'
'\\item A:2 $\\rightarrow$ Angular (IUPAC : A-2 - IUCr : $[$2n$]$)\n'
'\\end{itemize}\n\n')
self.assertEqual(
allcg.pretty_print(maxcn=2, type='all_geometries_latex_images'),
'\\section*{Coordination 1}\n\n\\subsubsection*{S:1 : Single neighbor}\n\n'
'IUPAC : None\n\nIUCr : [1l]\n\n\\begin{center}\n'
'\\includegraphics[scale=0.15]{images/S_1.png}\n'
'\\end{center}\n\n\\section*{Coordination 2}\n\n'
'\\subsubsection*{L:2 : Linear}\n\nIUPAC : L-2\n\n'
'IUCr : [2l]\n\n\\begin{center}\n\\includegraphics[scale=0.15]{images/L_2.png}\n'
'\\end{center}\n\n\\subsubsection*{A:2 : Angular}\n\nIUPAC : A-2\n\nIUCr : [2n]\n\n'
'\\begin{center}\n\\includegraphics[scale=0.15]{images/A_2.png}\n\\end{center}\n\n'
)
self.assertDictEqual(allcg.minpoints, {
6: 2,
7: 2,
8: 2,
9: 2,
10: 2,
11: 2,
12: 2,
13: 3,
20: 2
})
self.assertDictEqual(allcg.maxpoints, {
6: 5,
7: 5,
8: 6,
9: 7,
10: 6,
11: 5,
12: 8,
13: 6,
20: 10
})
self.assertDictEqual(allcg.maxpoints_inplane, {
6: 5,
7: 5,
8: 6,
9: 7,
10: 6,
11: 5,
12: 8,
13: 6,
20: 10
})
self.assertDictEqual(
allcg.separations_cg, {
6: {
(0, 3, 3): [u'O:6', u'T:6'],
(1, 4, 1): [u'O:6'],
(0, 5, 1): [u'PP:6'],
(2, 2, 2): [u'PP:6'],
(0, 4, 2): [u'T:6']
},
7: {
(1, 3, 3): [u'ET:7', u'FO:7'],
(2, 3, 2): [u'PB:7', u'ST:7', u'ET:7'],
(1, 4, 2): [u'ST:7', u'FO:7'],
(1, 5, 1): [u'PB:7']
},
8: {
(1, 6, 1): [u'HB:8'],
(0, 4, 4): [u'C:8', u'SA:8', u'SBT:8'],
(1, 4, 3): [u'SA:8', u'SBT:8', u'BO_2:8', u'BO_3:8'],
(2, 4, 2): [
u'C:8', u'TBT:8', u'DD:8', u'DDPN:8', u'HB:8',
u'BO_1:8', u'BO_1:8', u'BO_2:8', u'BO_2:8', u'BO_3:8',
u'BO_3:8'
]
},
9: {
(3, 3, 3): [
u'TT_1:9', u'TT_1:9', u'TT_2:9', u'SMA:9', u'SMA:9',
u'TO_1:9', u'TO_3:9'
],
(0, 6, 3): [u'TC:9'],
(2, 4, 3): [
u'TC:9', u'TT_2:9', u'TT_3:9', u'TI:9', u'SS:9',
u'TO_1:9', u'TO_1:9', u'TO_2:9', u'TO_3:9'
],
(1, 3, 5): [u'TI:9'],
(1, 4, 4): [u'TT_1:9', u'SMA:9', u'SS:9'],
(2, 3, 4): [u'TC:9'],
(2, 5, 2): [u'TT_3:9', u'SS:9', u'TO_2:9'],
(1, 7, 1): [u'HD:9']
},
10: {
(0, 5, 5): [u'PP:10', u'PA:10'],
(3, 4, 3):
[u'PA:10', u'SBSA:10', u'MI:10', u'BS_2:10', u'TBSA:10'],
(2, 6, 2): [u'BS_1:10'],
(2, 4, 4): [u'PP:10', u'MI:10', u'BS_2:10'],
(3, 3, 4): [u'SBSA:10'],
(1, 4, 5): [u'BS_2:10'],
(0, 4, 6): [u'BS_1:10', u'TBSA:10']
},
11: {
(4, 3, 4): [u'PCPA:11'],
(3, 4, 4): [u'DI:11'],
(1, 5, 5): [u'PCPA:11', u'DI:11'],
(3, 5, 3): [u'H:11']
},
12: {
(3, 3, 6): [u'TT:12'],
(2, 4, 6): [u'TT:12'],
(0, 6, 6): [u'HP:12', u'HA:12'],
(3, 6, 3): [u'C:12', u'AC:12'],
(4, 4, 4): [u'I:12', u'PBP:12', u'C:12', u'HP:12'],
(0, 8, 4): [u'SC:12']
},
13: {
(0, 6, 7): [u'SH:13']
},
20: {
(5, 10, 5): ['DD:20']
}
})