本文整理汇总了Python中pymatgen.core.operations.SymmOp类的典型用法代码示例。如果您正苦于以下问题:Python SymmOp类的具体用法?Python SymmOp怎么用?Python SymmOp使用的例子?那么恭喜您, 这里精选的类代码示例或许可以为您提供帮助。
在下文中一共展示了SymmOp类的20个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于我们的系统推荐出更棒的Python代码示例。
示例1: _find_mirror
def _find_mirror(self, axis):
"""
Looks for mirror symmetry of specified type about axis. Possible
types are "h" or "vd". Horizontal (h) mirrors are perpendicular to
the axis while vertical (v) or diagonal (d) mirrors are parallel. v
mirrors has atoms lying on the mirror plane while d mirrors do
not.
"""
mirror_type = ""
# First test whether the axis itself is the normal to a mirror plane.
if self.is_valid_op(SymmOp.reflection(axis)):
self.symmops.append(SymmOp.reflection(axis))
mirror_type = "h"
else:
# Iterate through all pairs of atoms to find mirror
for s1, s2 in itertools.combinations(self.centered_mol, 2):
if s1.species_and_occu == s2.species_and_occu:
normal = s1.coords - s2.coords
if np.dot(normal, axis) < self.tol:
op = SymmOp.reflection(normal)
if self.is_valid_op(op):
self.symmops.append(op)
if len(self.rot_sym) > 1:
mirror_type = "d"
for v, r in self.rot_sym:
if not np.linalg.norm(v - axis) < self.tol:
if np.dot(v, normal) < self.tol:
mirror_type = "v"
break
else:
mirror_type = "v"
break
return mirror_type
开发者ID:Lightslayer,项目名称:pymatgen,代码行数:35,代码来源:analyzer.py
示例2: test_structure_transform
def test_structure_transform(self):
# Test trivial case
trivial = self.fit_r4.structure_transform(self.structure,
self.structure.copy())
self.assertArrayAlmostEqual(trivial, self.fit_r4)
# Test simple rotation
rot_symm_op = SymmOp.from_axis_angle_and_translation([1, 1, 1], 55.5)
rot_struct = self.structure.copy()
rot_struct.apply_operation(rot_symm_op)
rot_tensor = self.fit_r4.rotate(rot_symm_op.rotation_matrix)
trans_tensor = self.fit_r4.structure_transform(self.structure, rot_struct)
self.assertArrayAlmostEqual(rot_tensor, trans_tensor)
# Test supercell
bigcell = self.structure.copy()
bigcell.make_supercell([2, 2, 3])
trans_tensor = self.fit_r4.structure_transform(self.structure, bigcell)
self.assertArrayAlmostEqual(self.fit_r4, trans_tensor)
# Test rotated primitive to conventional for fcc structure
sn = self.get_structure("Sn")
sn_prim = SpacegroupAnalyzer(sn).get_primitive_standard_structure()
sn_prim.apply_operation(rot_symm_op)
rotated = self.fit_r4.rotate(rot_symm_op.rotation_matrix)
transformed = self.fit_r4.structure_transform(sn, sn_prim)
self.assertArrayAlmostEqual(rotated, transformed)
开发者ID:albalu,项目名称:pymatgen,代码行数:27,代码来源:test_tensors.py
示例3: from_spacegroup_number
def from_spacegroup_number(sgnum):
datadir = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'sg_data')
filename = str(sgnum).zfill(3) + "*"
files = sorted(glob.glob(os.path.join(datadir, filename)))
with open(files[0], "r") as fid:
symmops = []
rots = []
lines = fid.readlines()
sgname = lines[0].strip()
for i in xrange(1, len(lines)):
toks = re.split(",", lines[i].strip())
if len(toks) == 3:
rot = np.zeros((3, 3))
trans = [0, 0, 0]
for j in xrange(3):
tok = toks[j]
m = re.search("([\+\-]*)([xyz])", tok)
if m:
factor = -1 if m.group(1) == "-" else 1
loc = ord(m.group(2)) - 120
rot[j, loc] = factor
tok = re.sub("([\+\-]*)([xyz])", "", tok)
if tok.strip() != '':
trans[j] = eval(tok)
rots.append(rot)
symmops.append(SymmOp.from_rotation_matrix_and_translation_vector(rot, trans))
return Spacegroup(sgname, sgnum, symmops)
开发者ID:chenweis,项目名称:pymatgen,代码行数:27,代码来源:spacegroup.py
示例4: align_axis
def align_axis(structure, axis='c', direction=(0, 0, 1)):
"""
Rotates a structure so that the specified axis is along
the [001] direction. This is useful for adding vacuum, and
in general for using vasp compiled with no z-axis relaxation.
Args:
structure (Structure): Pymatgen Structure object to rotate.
axis: Axis to be rotated. Can be 'a', 'b', 'c', or a 1x3 vector.
direction (vector): Final axis to be rotated to.
Returns:
structure. Rotated to align axis along direction.
"""
if axis == 'a':
axis = structure.lattice._matrix[0]
elif axis == 'b':
axis = structure.lattice._matrix[1]
elif axis == 'c':
axis = structure.lattice._matrix[2]
proj_axis = np.cross(axis, direction)
if not(proj_axis[0] == 0 and proj_axis[1] == 0):
theta = (
np.arccos(np.dot(axis, direction)
/ (np.linalg.norm(axis) * np.linalg.norm(direction)))
)
R = get_rotation_matrix(proj_axis, theta)
rotation = SymmOp.from_rotation_and_translation(rotation_matrix=R)
structure.apply_operation(rotation)
if axis == 'c' and direction == (0, 0, 1):
structure.lattice._matrix[2][2] = abs(structure.lattice._matrix[2][2])
return structure
开发者ID:henniggroup,项目名称:MPInterfaces,代码行数:33,代码来源:utils.py
示例5: parse_symmetry_operations
def parse_symmetry_operations(symmops_str_list):
"""
Help method to parse the symmetry operations.
Args:
symmops_str_list:
List of symmops strings of the form
['x, y, z', '-x, -y, z', '-y+1/2, x+1/2, z+1/2', ...]
Returns:
List of SymmOps
"""
ops = []
for op_str in symmops_str_list:
rot_matrix = np.zeros((3, 3))
trans = np.zeros(3)
toks = op_str.strip().split(",")
for i, tok in enumerate(toks):
for m in re.finditer("([\+\-]*)\s*([x-z\d]+)/*(\d*)", tok):
factor = -1 if m.group(1) == "-" else 1
if m.group(2) in ("x", "y", "z"):
j = ord(m.group(2)) - 120
rot_matrix[i, j] = factor
else:
num = float(m.group(2))
if m.group(3) != "":
num /= float(m.group(3))
trans[i] = factor * num
op = SymmOp.from_rotation_and_translation(rot_matrix, trans)
ops.append(op)
return ops
开发者ID:jesuansito,项目名称:pymatgen,代码行数:31,代码来源:cifio.py
示例6: test_fit
def test_fit(self):
"""
Take two known matched structures
1) Ensure match
2) Ensure match after translation and rotations
3) Ensure no-match after large site translation
4) Ensure match after site shuffling
"""
sm = StructureMatcher()
self.assertTrue(sm.fit(self.struct_list[0], self.struct_list[1]))
# Test rotational/translational invariance
op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 30, False,
np.array([0.4, 0.7, 0.9]))
self.struct_list[1].apply_operation(op)
self.assertTrue(sm.fit(self.struct_list[0], self.struct_list[1]))
#Test failure under large atomic translation
self.struct_list[1].translate_sites([0], [.4, .4, .2],
frac_coords=True)
self.assertFalse(sm.fit(self.struct_list[0], self.struct_list[1]))
self.struct_list[1].translate_sites([0], [-.4, -.4, -.2],
frac_coords=True)
# random.shuffle(editor._sites)
self.assertTrue(sm.fit(self.struct_list[0], self.struct_list[1]))
#Test FrameworkComporator
sm2 = StructureMatcher(comparator=FrameworkComparator())
lfp = read_structure(os.path.join(test_dir, "LiFePO4.cif"))
nfp = read_structure(os.path.join(test_dir, "NaFePO4.cif"))
self.assertTrue(sm2.fit(lfp, nfp))
self.assertFalse(sm.fit(lfp, nfp))
#Test anonymous fit.
self.assertEqual(sm.fit_anonymous(lfp, nfp),
{Composition("Li"): Composition("Na")})
self.assertAlmostEqual(sm.get_minimax_rms_anonymous(lfp, nfp)[0],
0.096084154118549828)
#Test partial occupancies.
s1 = Structure([[3, 0, 0], [0, 3, 0], [0, 0, 3]],
[{"Fe": 0.5}, {"Fe": 0.5}, {"Fe": 0.5}, {"Fe": 0.5}],
[[0, 0, 0], [0.25, 0.25, 0.25],
[0.5, 0.5, 0.5], [0.75, 0.75, 0.75]])
s2 = Structure([[3, 0, 0], [0, 3, 0], [0, 0, 3]],
[{"Fe": 0.25}, {"Fe": 0.5}, {"Fe": 0.5}, {"Fe": 0.75}],
[[0, 0, 0], [0.25, 0.25, 0.25],
[0.5, 0.5, 0.5], [0.75, 0.75, 0.75]])
self.assertFalse(sm.fit(s1, s2))
self.assertFalse(sm.fit(s2, s1))
s2 = Structure([[3, 0, 0], [0, 3, 0], [0, 0, 3]],
[{"Fe": 0.25}, {"Fe": 0.25}, {"Fe": 0.25},
{"Fe": 0.25}],
[[0, 0, 0], [0.25, 0.25, 0.25],
[0.5, 0.5, 0.5], [0.75, 0.75, 0.75]])
self.assertEqual(sm.fit_anonymous(s1, s2),
{Composition("Fe0.5"): Composition("Fe0.25")})
self.assertAlmostEqual(sm.get_minimax_rms_anonymous(s1, s2)[0], 0)
开发者ID:leicheng,项目名称:pymatgen,代码行数:60,代码来源:test_structure_matcher.py
示例7: rotate
def rotate(self, matrix, tol=1e-5):
matrix = SquareTensor(matrix)
if not matrix.is_rotation(tol):
raise ValueError("Rotation matrix is not valid.")
sop = SymmOp.from_rotation_and_translation(matrix,
[0., 0., 0.])
return self.transform(sop)
开发者ID:PDoakORNL,项目名称:pymatgen,代码行数:7,代码来源:tensors.py
示例8: test_find_all_mappings
def test_find_all_mappings(self):
m = np.array([[0.1, 0.2, 0.3], [-0.1, 0.2, 0.7], [0.6, 0.9, 0.2]])
latt = Lattice(m)
op = SymmOp.from_origin_axis_angle([0, 0, 0], [2, -1, 3], 40)
rot = op.rotation_matrix
scale = np.array([[0, 2, 0], [1, 1, 0], [0,0,1]])
latt2 = Lattice(np.dot(rot, np.dot(scale, m).T).T)
for (aligned_out, rot_out, scale_out) in latt.find_all_mappings(latt2):
self.assertArrayAlmostEqual(np.inner(latt2.matrix, rot_out),
aligned_out.matrix, 5)
self.assertArrayAlmostEqual(np.dot(scale_out, latt.matrix),
aligned_out.matrix)
self.assertArrayAlmostEqual(aligned_out.lengths_and_angles, latt2.lengths_and_angles)
self.assertFalse(np.allclose(aligned_out.lengths_and_angles,
latt.lengths_and_angles))
latt = Lattice.orthorhombic(9, 9, 5)
self.assertEqual(len(list(latt.find_all_mappings(latt))), 16)
#catch the singular matrix error
latt = Lattice.from_lengths_and_angles([1,1,1], [10,10,10])
for l, _, _ in latt.find_all_mappings(latt, ltol=0.05, atol=11):
self.assertTrue(isinstance(l, Lattice))
开发者ID:zulissi,项目名称:pymatgen,代码行数:26,代码来源:test_lattice.py
示例9: test_init
def test_init(self):
fitter = StructureFitter(self.b, self.a)
self.assertTrue(fitter.mapping_op != None, "No fit found!")
#Now to try with rotated structure
op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 30, False, np.array([0, 0, 1]))
editor = StructureEditor(self.a)
editor.apply_operation(op)
fitter = StructureFitter(self.b, editor.modified_structure)
self.assertTrue(fitter.mapping_op != None, "No fit found!")
#test with a supercell
mod = SupercellMaker(self.a, scaling_matrix=[[2, 0, 0], [0, 1, 0], [0, 0, 1]])
a_super = mod.modified_structure
fitter = StructureFitter(self.b, a_super)
self.assertTrue(fitter.mapping_op != None, "No fit found!")
# Test with a structure with a translated point
editor = StructureEditor(self.a)
site = self.a[0]
editor.delete_site(0)
trans = np.random.randint(0, 1000, 3)
editor.insert_site(0, site.species_and_occu, site.frac_coords + trans, False, False)
fitter = StructureFitter(self.b, editor.modified_structure)
self.assertTrue(fitter.mapping_op != None, "No fit found for translation {}!".format(trans))
parser = CifParser(os.path.join(test_dir, "FePO4a.cif"))
a = parser.get_structures()[0]
parser = CifParser(os.path.join(test_dir, "FePO4b.cif"))
b = parser.get_structures()[0]
fitter = StructureFitter(b, a)
self.assertTrue(fitter.mapping_op != None, "No fit found!")
开发者ID:chenweis,项目名称:pymatgen,代码行数:34,代码来源:test_structure_fitter.py
示例10: test_apply_operation
def test_apply_operation(self):
op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 90)
self.structure.apply_operation(op)
self.assertArrayAlmostEqual(
self.structure.lattice.matrix,
[[0.000000, 3.840198, 0.000000],
[-3.325710, 1.920099, 0.000000],
[2.217138, -0.000000, 3.135509]], 5)
开发者ID:leicheng,项目名称:pymatgen,代码行数:8,代码来源:test_structure.py
示例11: test_fit
def test_fit(self):
"""
Take two known matched structures
1) Ensure match
2) Ensure match after translation and rotations
3) Ensure no-match after large site translation
4) Ensure match after site shuffling
"""
sm = StructureMatcher()
self.assertTrue(sm.fit(self.struct_list[0], self.struct_list[1]))
# Test rotational/translational invariance
op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 30, False,
np.array([0.4, 0.7, 0.9]))
self.struct_list[1].apply_operation(op)
self.assertTrue(sm.fit(self.struct_list[0], self.struct_list[1]))
#Test failure under large atomic translation
self.struct_list[1].translate_sites([0], [.4, .4, .2],
frac_coords=True)
self.assertFalse(sm.fit(self.struct_list[0], self.struct_list[1]))
self.struct_list[1].translate_sites([0], [-.4, -.4, -.2],
frac_coords=True)
# random.shuffle(editor._sites)
self.assertTrue(sm.fit(self.struct_list[0], self.struct_list[1]))
#Test FrameworkComporator
sm2 = StructureMatcher(comparator=FrameworkComparator())
lfp = self.get_structure("LiFePO4")
nfp = self.get_structure("NaFePO4")
self.assertTrue(sm2.fit(lfp, nfp))
self.assertFalse(sm.fit(lfp, nfp))
#Test anonymous fit.
self.assertEqual(sm.fit_anonymous(lfp, nfp), True)
self.assertAlmostEqual(sm.get_rms_anonymous(lfp, nfp)[0],
0.060895871160262717)
#Test partial occupancies.
s1 = Structure(Lattice.cubic(3),
[{"Fe": 0.5}, {"Fe": 0.5}, {"Fe": 0.5}, {"Fe": 0.5}],
[[0, 0, 0], [0.25, 0.25, 0.25],
[0.5, 0.5, 0.5], [0.75, 0.75, 0.75]])
s2 = Structure(Lattice.cubic(3),
[{"Fe": 0.25}, {"Fe": 0.5}, {"Fe": 0.5}, {"Fe": 0.75}],
[[0, 0, 0], [0.25, 0.25, 0.25],
[0.5, 0.5, 0.5], [0.75, 0.75, 0.75]])
self.assertFalse(sm.fit(s1, s2))
self.assertFalse(sm.fit(s2, s1))
s2 = Structure(Lattice.cubic(3),
[{"Mn": 0.5}, {"Mn": 0.5}, {"Mn": 0.5},
{"Mn": 0.5}],
[[0, 0, 0], [0.25, 0.25, 0.25],
[0.5, 0.5, 0.5], [0.75, 0.75, 0.75]])
self.assertEqual(sm.fit_anonymous(s1, s2), True)
self.assertAlmostEqual(sm.get_rms_anonymous(s1, s2)[0], 0)
开发者ID:eantono,项目名称:pymatgen,代码行数:58,代码来源:test_structure_matcher.py
示例12: __init__
def __init__(self, axis, angle, angle_in_radians=False):
"""
"""
self._axis = axis
self._angle = angle
self._angle_in_radians = angle_in_radians
self._symmop = SymmOp.from_axis_angle_and_translation(
self._axis, self._angle, self._angle_in_radians)
开发者ID:ATNDiaye,项目名称:pymatgen,代码行数:9,代码来源:standard_transformations.py
示例13: test_reflection
def test_reflection(self):
normal = np.random.rand(3)
origin = np.random.rand(3)
refl = SymmOp.reflection(normal, origin)
point = np.random.rand(3)
newcoord = refl.operate(point)
# Distance to the plane should be negatives of each other.
self.assertAlmostEqual(np.dot(newcoord - origin, normal),
-np.dot(point - origin, normal))
开发者ID:Lightslayer,项目名称:pymatgen,代码行数:9,代码来源:test_operations.py
示例14: test_find_mapping
def test_find_mapping(self):
m = np.array([[0.1, 0.2, 0.3], [-0.1, 0.2, 0.7], [0.6, 0.9, 0.2]])
latt = Lattice(m)
op = SymmOp.from_origin_axis_angle([0, 0, 0], [2, 3, 3], 35)
rot = op.rotation_matrix
scale = np.array([[1, 1, 0], [0, 1, 0], [0, 0, 1]])
latt2 = Lattice(np.dot(rot, np.dot(scale, m).T).T)
(aligned_out, rot_out, scale_out) = latt2.find_mapping(latt)
self.assertAlmostEqual(abs(np.linalg.det(rot)), 1)
rotated = SymmOp.from_rotation_and_translation(rot_out).operate_multi(latt.matrix)
self.assertArrayAlmostEqual(rotated, aligned_out.matrix)
self.assertArrayAlmostEqual(np.dot(scale_out, latt2.matrix), aligned_out.matrix)
self.assertArrayAlmostEqual(aligned_out.lengths_and_angles, latt.lengths_and_angles)
self.assertFalse(np.allclose(aligned_out.lengths_and_angles,
latt2.lengths_and_angles))
开发者ID:zulissi,项目名称:pymatgen,代码行数:19,代码来源:test_lattice.py
示例15: _check_R2_axes_asym
def _check_R2_axes_asym(self):
"""
Test for 2-fold rotation along the principal axes. Used to handle
asymetric top molecules.
"""
for v in self.principal_axes:
op = SymmOp.from_axis_angle_and_translation(v, 180)
if self.is_valid_op(op):
self.symmops.append(op)
self.rot_sym.append((v, 2))
开发者ID:Lightslayer,项目名称:pymatgen,代码行数:10,代码来源:analyzer.py
示例16: test_list_based_functions
def test_list_based_functions(self):
# zeroed
tc = TensorCollection([1e-4*Tensor(np.eye(3))]*4)
for t in tc.zeroed():
self.assertArrayEqual(t, np.zeros((3, 3)))
for t in tc.zeroed(1e-5):
self.assertArrayEqual(t, 1e-4*np.eye(3))
self.list_based_function_check("zeroed", tc)
self.list_based_function_check("zeroed", tc, tol=1e-5)
# transform
symm_op = SymmOp.from_axis_angle_and_translation([0, 0, 1], 30,
False, [0, 0, 1])
self.list_based_function_check("transform", self.seq_tc, symm_op=symm_op)
# symmetrized
self.list_based_function_check("symmetrized", self.seq_tc)
# rotation
a = 3.14 * 42.5 / 180
rotation = SquareTensor([[math.cos(a), 0, math.sin(a)], [0, 1, 0],
[-math.sin(a), 0, math.cos(a)]])
self.list_based_function_check("rotate", self.diff_rank, matrix=rotation)
# is_symmetric
self.assertFalse(self.seq_tc.is_symmetric())
self.assertTrue(self.diff_rank.is_symmetric())
# fit_to_structure
self.list_based_function_check("fit_to_structure", self.diff_rank, self.struct)
self.list_based_function_check("fit_to_structure", self.seq_tc, self.struct)
# fit_to_structure
self.list_based_function_check("fit_to_structure", self.diff_rank, self.struct)
self.list_based_function_check("fit_to_structure", self.seq_tc, self.struct)
# voigt
self.list_based_function_check("voigt", self.diff_rank)
# is_voigt_symmetric
self.assertTrue(self.diff_rank.is_voigt_symmetric())
self.assertFalse(self.seq_tc.is_voigt_symmetric())
# Convert to ieee
for entry in self.ieee_data[:2]:
xtal = entry['xtal']
tc = TensorCollection([entry['original_tensor']]*3)
struct = entry['structure']
self.list_based_function_check("convert_to_ieee", tc, struct)
# from_voigt
tc_input = [t for t in np.random.random((3, 6, 6))]
tc = TensorCollection.from_voigt(tc_input)
for t_input, t in zip(tc_input, tc):
self.assertArrayAlmostEqual(Tensor.from_voigt(t_input), t)
开发者ID:albalu,项目名称:pymatgen,代码行数:55,代码来源:test_tensors.py
示例17: fit_with_mapper
def fit_with_mapper(self, mapper):
coords = [[0.000000, 0.000000, 0.000000],
[0.000000, 0.000000, 1.089000],
[1.026719, 0.000000, -0.363000],
[-0.513360, -0.889165, -0.363000],
[-0.513360, 0.889165, -0.363000]]
mol1 = Molecule(["C", "H", "H", "H", "H"], coords)
op = SymmOp.from_origin_axis_angle([0, 0, 0], [0.1, 0.2, 0.3], 60)
rotcoords = [op.operate(c) for c in coords]
mol2 = Molecule(["C", "H", "H", "H", "H"], rotcoords)
mm = MoleculeMatcher(mapper=mapper)
self.assertTrue(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "benzene1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "benzene2.xyz"))
self.assertTrue(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "benzene1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "t2.xyz"))
self.assertFalse(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "c1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "c2.xyz"))
self.assertTrue(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "t3.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "t4.xyz"))
self.assertTrue(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "j1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "j2.xyz"))
self.assertTrue(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "ethene1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "ethene2.xyz"))
self.assertTrue(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "toluene1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "toluene2.xyz"))
self.assertTrue(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "cyclohexane1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "cyclohexane2.xyz"))
self.assertTrue(mm.fit(mol1, mol2))
mol1 = Molecule.from_file(os.path.join(test_dir, "oxygen1.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "oxygen2.xyz"))
self.assertTrue(mm.fit(mol1, mol2))
mm = MoleculeMatcher(tolerance=0.001, mapper=mapper)
mol1 = Molecule.from_file(os.path.join(test_dir, "t3.xyz"))
mol2 = Molecule.from_file(os.path.join(test_dir, "t4.xyz"))
self.assertFalse(mm.fit(mol1, mol2))
开发者ID:AtlasL,项目名称:pymatgen,代码行数:53,代码来源:test_molecule_matcher.py
示例18: __init__
def __init__(self, int_symbol):
"""
Initializes a Point Group from its international symbol.
Args:
int_symbol (str): International or Hermann-Mauguin Symbol.
"""
self.symbol = int_symbol
self.generators = [GENERATOR_MATRICES[c]
for c in POINT_GROUP_ENC[int_symbol]]
self._symmetry_ops = set([SymmOp.from_rotation_and_translation(m)
for m in self._generate_full_symmetry_ops()])
self.order = len(self._symmetry_ops)
开发者ID:ornl-abinitio,项目名称:pymatgen,代码行数:13,代码来源:groups.py
示例19: __init__
def __init__(self, int_symbol):
"""
Initializes a Point Group from its international symbol.
Args:
int_symbol (str): International or Hermann-Mauguin Symbol.
"""
self.symbol = int_symbol
self.generators = [get_symm_data("generator_matrices")[c]
for c in get_symm_data("point_group_encoding")[int_symbol]]
self._symmetry_ops = set([SymmOp.from_rotation_and_translation(m)
for m in self._generate_full_symmetry_ops()])
self.order = len(self._symmetry_ops)
开发者ID:albalu,项目名称:pymatgen,代码行数:13,代码来源:groups.py
示例20: test_find_mapping
def test_find_mapping(self):
m = np.array([[0.1, 0.2, 0.3], [-0.1, 0.2, 0.7], [0.6, 0.9, 0.2]])
latt = Lattice(m)
op = SymmOp.from_origin_axis_angle([0, 0, 0], [2, 3, 3], 35)
rot = op.rotation_matrix
scale = np.array([[1, 1, 0], [0, 1, 0], [0, 0, 1]])
latt2 = Lattice(np.dot(rot, np.dot(scale, m).T).T)
(latt, rot, scale2) = latt2.find_mapping(latt)
self.assertAlmostEqual(abs(np.linalg.det(rot)), 1)
self.assertTrue(np.allclose(scale2, scale) or
np.allclose(scale2, -scale))
开发者ID:akashneo,项目名称:pymatgen,代码行数:13,代码来源:test_lattice.py
注:本文中的pymatgen.core.operations.SymmOp类示例由纯净天空整理自Github/MSDocs等源码及文档管理平台,相关代码片段筛选自各路编程大神贡献的开源项目,源码版权归原作者所有,传播和使用请参考对应项目的License;未经允许,请勿转载。 |
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