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Class names to CapWords. 

Former-commit-id: f61fd0ddf80f5ab38b13935142a7365244497182
This commit is contained in:
Marek Nečada 2019-02-28 12:21:29 +02:00
parent ff79fb950a
commit 491b795845
1 changed files with 54 additions and 54 deletions
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108
qpms/qpms_c.pyx
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@ -636,7 +636,7 @@ def complex_crep(complex c, parentheses = False, shortI = True, has_Imaginary =
+ (')' if parentheses else '') + (')' if parentheses else '')
) )
cdef class basespec: cdef class BaseSpec:
'''Cython wrapper over qpms_vswf_set_spec_t. '''Cython wrapper over qpms_vswf_set_spec_t.
It should be kept immutable. The memory is managed by numpy/cython, not directly by the C functions, therefore It should be kept immutable. The memory is managed by numpy/cython, not directly by the C functions, therefore
@ -718,9 +718,9 @@ cdef class basespec:
def __get__(self): def __get__(self):
return self.__ilist return self.__ilist
cdef qpms_vswf_set_spec_t *rawpointer(basespec self): cdef qpms_vswf_set_spec_t *rawpointer(BaseSpec self):
'''Pointer to the qpms_vswf_set_spec_t structure. '''Pointer to the qpms_vswf_set_spec_t structure.
Don't forget to reference the basespec object itself when storing the pointer anywhere!!! Don't forget to reference the BaseSpec object itself when storing the pointer anywhere!!!
''' '''
return &(self.s) return &(self.s)
@ -731,7 +731,7 @@ cdef class basespec:
# Quaternions from wigner.h # Quaternions from wigner.h
# (mainly for testing; use moble's quaternions in python) # (mainly for testing; use moble's quaternions in python)
cdef class cquat: cdef class CQuat:
''' '''
Wrapper of the qpms_quat_t object, with the functionality Wrapper of the qpms_quat_t object, with the functionality
to evaluate Wigner D-matrix elements. to evaluate Wigner D-matrix elements.
@ -747,40 +747,40 @@ cdef class cquat:
self.q = qpms_quat_2c_from_4d(p) self.q = qpms_quat_2c_from_4d(p)
def copy(self): def copy(self):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = self.q res.q = self.q
return res return res
def __repr__(self): # TODO make this look like a quaternion with i,j,k def __repr__(self): # TODO make this look like a quaternion with i,j,k
return repr(self.r) return repr(self.r)
def __add__(cquat self, cquat other): def __add__(CQuat self, CQuat other):
# TODO add real numbers # TODO add real numbers
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = qpms_quat_add(self.q, other.q) res.q = qpms_quat_add(self.q, other.q)
return res return res
def __mul__(self, other): def __mul__(self, other):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
if isinstance(self, cquat): if isinstance(self, CQuat):
if isinstance(other, cquat): if isinstance(other, CQuat):
res.q = qpms_quat_mult(self.q, other.q) res.q = qpms_quat_mult(self.q, other.q)
elif isinstance(other, (int, float)): elif isinstance(other, (int, float)):
res.q = qpms_quat_rscale(other, self.q) res.q = qpms_quat_rscale(other, self.q)
else: return NotImplemented else: return NotImplemented
elif isinstance(self, (int, float)): elif isinstance(self, (int, float)):
if isinstance(other, cquat): if isinstance(other, CQuat):
res.q = qpms_quat_rscale(self, other.q) res.q = qpms_quat_rscale(self, other.q)
else: return NotImplemented else: return NotImplemented
return res return res
def __neg__(cquat self): def __neg__(CQuat self):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = qpms_quat_rscale(-1, self.q) res.q = qpms_quat_rscale(-1, self.q)
return res return res
def __sub__(cquat self, cquat other): def __sub__(CQuat self, CQuat other):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = qpms_quat_add(self.q, qpms_quat_rscale(-1,other.q)) res.q = qpms_quat_add(self.q, qpms_quat_rscale(-1,other.q))
return res return res
@ -794,26 +794,26 @@ cdef class cquat:
return qpms_quat_imnorm(self.q) return qpms_quat_imnorm(self.q)
def exp(self): def exp(self):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = qpms_quat_exp(self.q) res.q = qpms_quat_exp(self.q)
return res return res
def log(self): def log(self):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = qpms_quat_exp(self.q) res.q = qpms_quat_exp(self.q)
return res return res
def __pow__(cquat self, double other, _): def __pow__(CQuat self, double other, _):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = qpms_quat_pow(self.q, other) res.q = qpms_quat_pow(self.q, other)
return res return res
def normalise(self): def normalise(self):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = qpms_quat_normalise(self.q) res.q = qpms_quat_normalise(self.q)
return res return res
def isclose(cquat self, cquat other, rtol=1e-5, atol=1e-8): def isclose(CQuat self, CQuat other, rtol=1e-5, atol=1e-8):
''' '''
Checks whether two quaternions are "almost equal". Checks whether two quaternions are "almost equal".
''' '''
@ -860,7 +860,7 @@ cdef class cquat:
return 0 return 0
return qpms_wignerD_elem(self.q, l, mp, m) return qpms_wignerD_elem(self.q, l, mp, m)
cdef class irot3: cdef class IRot3:
''' '''
Wrapper over the C type qpms_irot3_t. Wrapper over the C type qpms_irot3_t.
''' '''
@ -876,18 +876,18 @@ cdef class irot3:
self.qd.rot.a = 1 self.qd.rot.a = 1
self.qd.rot.b = 0 self.qd.rot.b = 0
self.qd.det = 1 self.qd.det = 1
elif (len(args) == 2 and isinstance(args[0], cquat) and isinstance(args[1], (int, float))): elif (len(args) == 2 and isinstance(args[0], CQuat) and isinstance(args[1], (int, float))):
# The original __cinit__(self, cquat q, short det) constructor # The original __cinit__(self, CQuat q, short det) constructor
q = args[0] q = args[0]
det = args[1] det = args[1]
if (det != 1 and det != -1): if (det != 1 and det != -1):
raise ValueError("Improper rotation determinant has to be 1 or -1") raise ValueError("Improper rotation determinant has to be 1 or -1")
self.qd.rot = q.normalise().q self.qd.rot = q.normalise().q
self.qd.det = det self.qd.det = det
elif (len(args) == 1 and isinstance(args[0], irot3)): elif (len(args) == 1 and isinstance(args[0], IRot3)):
# Copy # Copy
self.qd = args[0].qd self.qd = args[0].qd
elif (len(args) == 1 and isinstance(args[0], cquat)): elif (len(args) == 1 and isinstance(args[0], CQuat)):
# proper rotation from a quaternion # proper rotation from a quaternion
q = args[0] q = args[0]
det = 1 det = 1
@ -897,19 +897,19 @@ cdef class irot3:
raise ValueError('Unsupported constructor arguments') raise ValueError('Unsupported constructor arguments')
def copy(self): def copy(self):
res = irot3(cquat(1,0,0,0),1) res = IRot3(CQuat(1,0,0,0),1)
res.qd = self.qd res.qd = self.qd
return res return res
property rot: property rot:
''' '''
The proper rotation part of the irot3 type. The proper rotation part of the IRot3 type.
''' '''
def __get__(self): def __get__(self):
res = cquat(0,0,0,0) res = CQuat(0,0,0,0)
res.q = self.qd.rot res.q = self.qd.rot
return res return res
def __set__(self, cquat r): def __set__(self, CQuat r):
# TODO check for non-zeroness and throw an exception if norm is zero # TODO check for non-zeroness and throw an exception if norm is zero
self.qd.rot = r.normalise().q self.qd.rot = r.normalise().q
@ -934,22 +934,22 @@ cdef class irot3:
''' '''
return '{' + self.rot.crepr() + ', ' + repr(self.det) + '}' return '{' + self.rot.crepr() + ', ' + repr(self.det) + '}'
def __mul__(irot3 self, irot3 other): def __mul__(IRot3 self, IRot3 other):
res = irot3(cquat(1,0,0,0), 1) res = IRot3(CQuat(1,0,0,0), 1)
res.qd = qpms_irot3_mult(self.qd, other.qd) res.qd = qpms_IRot3_mult(self.qd, other.qd)
return res return res
def __pow__(irot3 self, n, _): def __pow__(IRot3 self, n, _):
cdef int nint cdef int nint
if (n % 1 == 0): if (n % 1 == 0):
nint = n nint = n
else: else:
raise ValueError("The exponent of an irot3 has to have an integer value.") raise ValueError("The exponent of an IRot3 has to have an integer value.")
res = irot3(cquat(1,0,0,0), 1) res = IRot3(CQuat(1,0,0,0), 1)
res.qd = qpms_irot3_pow(self.qd, n) res.qd = qpms_IRot3_pow(self.qd, n)
return res return res
def isclose(irot3 self, irot3 other, rtol=1e-5, atol=1e-8): def isclose(IRot3 self, IRot3 other, rtol=1e-5, atol=1e-8):
''' '''
Checks whether two (improper) rotations are "almost equal". Checks whether two (improper) rotations are "almost equal".
Returns always False if the determinants are different. Returns always False if the determinants are different.
@ -966,59 +966,59 @@ cdef class irot3:
@staticmethod @staticmethod
def inversion(): def inversion():
''' '''
Returns an irot3 object representing the 3D spatial inversion. Returns an IRot3 object representing the 3D spatial inversion.
''' '''
r = irot3() r = IRot3()
r.det = -1 r.det = -1
return r return r
@staticmethod @staticmethod
def zflip(): def zflip():
''' '''
Returns an irot3 object representing the 3D xy-plane mirror symmetry (z axis sign flip). Returns an IRot3 object representing the 3D xy-plane mirror symmetry (z axis sign flip).
''' '''
r = irot3() r = IRot3()
r.rot = cquat(0,0,0,1) # π-rotation around z-axis r.rot = CQuat(0,0,0,1) # π-rotation around z-axis
r.det = -1 # inversion r.det = -1 # inversion
return r return r
@staticmethod @staticmethod
def yflip(): def yflip():
''' '''
Returns an irot3 object representing the 3D xz-plane mirror symmetry (y axis sign flip). Returns an IRot3 object representing the 3D xz-plane mirror symmetry (y axis sign flip).
''' '''
r = irot3() r = IRot3()
r.rot = cquat(0,0,1,0) # π-rotation around y-axis r.rot = CQuat(0,0,1,0) # π-rotation around y-axis
r.det = -1 # inversion r.det = -1 # inversion
return r return r
@staticmethod @staticmethod
def xflip(): def xflip():
''' '''
Returns an irot3 object representing the 3D yz-plane mirror symmetry (x axis sign flip). Returns an IRot3 object representing the 3D yz-plane mirror symmetry (x axis sign flip).
''' '''
r = irot3() r = IRot3()
r.rot = cquat(0,1,0,0) # π-rotation around x-axis r.rot = CQuat(0,1,0,0) # π-rotation around x-axis
r.det = -1 # inversion r.det = -1 # inversion
return r return r
@staticmethod @staticmethod
def zrotN(int n): def zrotN(int n):
''' '''
Returns an irot3 object representing a \f$ C_n $\f rotation (around the z-axis). Returns an IRot3 object representing a \f$ C_n $\f rotation (around the z-axis).
''' '''
r = irot3() r = IRot3()
r.rot = cquat(math.cos(math.pi/n),0,0,math.sin(math.pi/n)) r.rot = CQuat(math.cos(math.pi/n),0,0,math.sin(math.pi/n))
return r return r
def as_uvswf_matrix(irot3 self, basespec bspec): def as_uvswf_matrix(IRot3 self, basespec bspec):
''' '''
Returns the uvswf representation of the current transform as a numpy array Returns the uvswf representation of the current transform as a numpy array
''' '''
cdef ssize_t sz = len(bspec) cdef ssize_t sz = len(bspec)
cdef np.ndarray m = np.empty((sz, sz), dtype=complex, order='C') # FIXME explicit dtype cdef np.ndarray m = np.empty((sz, sz), dtype=complex, order='C') # FIXME explicit dtype
cdef cdouble[:, ::1] view = m cdef cdouble[:, ::1] view = m
qpms_irot3_uvswfi_dense(&view[0,0], bspec.rawpointer(), self.qd) qpms_IRot3_uvswfi_dense(&view[0,0], bspec.rawpointer(), self.qd)
return m return m