def _cmp_fstruct(self, s1, s2, frac_tol, mask):
"""
Returns true if a matching exists between s2 and s2
under frac_tol. s2 should be a subset of s1
"""
if len(s2) > len(s1):
raise ValueError("s1 must be larger than s2")
if mask.shape != (len(s2), len(s1)):
raise ValueError("mask has incorrect shape")
return is_coord_subset_pbc(s2, s1, frac_tol, mask)
def _cmp_fstruct(self, s1, s2, frac_tol, mask):
"""
Returns true if a matching exists between s2 and s2
under frac_tol. s2 should be a subset of s1
"""
if len(s2) > len(s1):
raise ValueError("s1 must be larger than s2")
if mask.shape != (len(s2), len(s1)):
raise ValueError("mask has incorrect shape")
return is_coord_subset_pbc(s2, s1, frac_tol, mask)
def is_coord_subset_pbc(subset, superset, atol=1e-8, mask=None):
"""
Tests if all fractional coords in subset are contained in superset.
Args:
subset, superset: List of fractional coords
atol (float or size 3 array): Tolerance for matching
mask (boolean array): Mask of matches that are not allowed.
i.e. if mask[1,2] == True, then subset[1] cannot be matched
to superset[2]
Returns:
True if all of subset is in superset.
"""
c1 = np.array(subset, dtype=np.float64)
c2 = np.array(superset, dtype=np.float64)
if mask is not None:
m = np.array(mask, dtype=np.int)
else:
m = np.zeros((len(subset), len(superset)), dtype=np.int)
atol = np.zeros(3, dtype=np.float64) + atol
return cuc.is_coord_subset_pbc(c1, c2, atol, m)
def is_coord_subset_pbc(subset, superset, atol=1e-8, mask=None):
"""
Tests if all fractional coords in subset are contained in superset.
Args:
subset, superset: List of fractional coords
atol (float or size 3 array): Tolerance for matching
mask (boolean array): Mask of matches that are not allowed.
i.e. if mask[1,2] == True, then subset[1] cannot be matched
to superset[2]
Returns:
True if all of subset is in superset.
"""
c1 = np.array(subset, dtype=np.float64)
c2 = np.array(superset, dtype=np.float64)
if mask is not None:
m = np.array(mask, dtype=np.int)
else:
m = np.zeros((len(subset), len(superset)), dtype=np.int)
atol = np.zeros(3, dtype=np.float64) + atol
return cuc.is_coord_subset_pbc(c1, c2, atol, m)
