Cython wrap qpms_vswf_set_spec_t
Former-commit-id: b0c253beff2af0eb61495152addd7942c6d092e4
This commit is contained in:
Marek Nečada
parent
980e281e4d
commit
9785327445
123
qpms/qpms_c.pyx
123
qpms/qpms_c.pyx
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@ -636,6 +636,89 @@ def complex_crep(complex c, parentheses = False, shortI = True, has_Imaginary =
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+ (')' if parentheses else '')
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)
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cdef class basespec:
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'''Cython wrapper over qpms_vswf_set_spec_t.
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It should be kept immutable. The memory is managed by numpy/cython, not directly by the C functions, therefore
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whenever used in other wrapper classes that need the pointer
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to qpms_vswf_set_spec_t, remember to set a (private, probably immutable) reference to qpms.basespec to ensure
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correct reference counting and garbage collection.
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'''
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cdef qpms_vswf_set_spec_t s
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cdef np.ndarray __ilist
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#cdef const qpms_uvswfi_t[:] __ilist
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def __cinit__(self, *args, **kwargs):
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cdef const qpms_uvswfi_t[:] ilist_memview
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if len(args) > 0:
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ilist = args[0]
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#self.__ilist = np.array(args[0], dtype=qpms_uvswfi_t, order='C', copy=True) # FIXME define the dtypes at qpms_cdef.pxd level
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self.__ilist = np.array(args[0], dtype=np.ulonglong, order='C', copy=True)
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self.__ilist.setflags(write=False)
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ilist_memview = self.__ilist
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self.s.ilist = &ilist_memview[0]
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self.s.n = len(self.__ilist)
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self.s.capacity = 0 # is this the best way?
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else:
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raise ValueError
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if 'norm' in kwargs.keys():
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self.s.norm = kwargs['norm']
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else:
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self.s.norm = QPMS_NORMALISATION_UNDEF
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# set the other metadata
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cdef qpms_l_t l
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cdef qpms_m_t m
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cdef qpms_vswf_type_t t
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for i in range(self.s.n):
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if(qpms_uvswfi2tmn(ilist_memview[i], &t, &m, &l) != QPMS_SUCCESS):
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raise ValueError("Invalid uvswf index")
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if (t == QPMS_VSWF_ELECTRIC):
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self.s.lMax_N = max(self.s.lMax_N, l)
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elif (t == QPMS_VSWF_MAGNETIC):
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self.s.lMax_M = max(self.s.lMax_M, l)
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elif (t == QPMS_VSWF_LONGITUDINAL):
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self.s.lMax.L = max(self.s.lMax_L, l)
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else:
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raise ValueError # If this happens, it's probably a bug, as it should have failed already at qpms_uvswfi2tmn
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self.s.lMax = max(self.s.lMax, l)
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def tlm(self):
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cdef const qpms_uvswfi_t[:] ilist_memview = <qpms_uvswfi_t[:self.s.n]> self.s.ilist
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#cdef qpms_vswf_type_t[:] t = np.empty(shape=(self.s.n,), dtype=qpms_vswf_type_t) # does not work, workaround:
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cdef size_t i
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cdef np.ndarray ta = np.empty(shape=(self.s.n,), dtype=np.intc)
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cdef int[:] t = ta
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#cdef qpms_l_t[:] l = np.empty(shape=(self.s.n,), dtype=qpms_l_t) # FIXME explicit dtype again
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cdef np.ndarray la = np.empty(shape=(self.s.n,), dtype=np.intc)
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cdef qpms_l_t[:] l = la
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#cdef qpms_m_t[:] m = np.empty(shape=(self.s.n,), dtype=qpms_m_t) # FIXME explicit dtype again
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cdef np.ndarray ma = np.empty(shape=(self.s.n,), dtype=np.intc)
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cdef qpms_m_t[:] m = ma
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for i in range(self.s.n):
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qpms_uvswfi2tmn(self.s.ilist[i], <qpms_vswf_type_t*>&t[i], &m[i], &l[i])
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return (ta, la, ma)
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def m(self): # ugly
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return self.tlm()[2]
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def t(self): # ugly
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return self.tlm()[0]
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def l(self): # ugly
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return self.tlm()[1]
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property ilist:
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def __get__(self):
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return self.__ilist
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property rawpointer:
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'''Pointer to the qpms_vswf_set_spec_t structure.
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Don't forget to reference the basespec object itself!!!
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'''
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def __get__(self):
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return <uintptr_t> &(self.s)
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# Quaternions from wigner.h
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# (mainly for testing; use moble's quaternions in python)
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@ -919,7 +1002,45 @@ cdef class irot3:
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r.rot = cquat(math.cos(math.pi/n),0,0,math.sin(math.pi/n))
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return r
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def tlm2uvswfi(t, l, m):
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''' TODO doc
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'''
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# Very low-priority TODO: add some types / cythonize
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if isinstance(t, int) and isinstance(l, int) and isinstance(m, int):
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return qpms_tmn2uvswfi(t, m, l)
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elif len(t) == len(l) and len(t) == len(m):
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u = list()
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for i in range(len(t)):
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if not (isinstance(t[i], int) and isinstance(l[i], int) and isinstance(m[i], int)): # not the best check possible, though
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raise ValueError # TODO error message
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u.append(qpms_tmn2uvswfi(t[i],m[i],l[i]))
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return u
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else:
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raise ValueError # TODO error message
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def uvswfi2tlm(u):
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''' TODO doc
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'''
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cdef qpms_vswf_type_t t
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cdef qpms_l_t l
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cdef qpms_m_t m
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cdef size_t i
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if isinstance(u, (int, np.ulonglong)):
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if (qpms_uvswfi2tmn(u, &t, &m, &l) != QPMS_SUCCESS):
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raise ValueError("Invalid uvswf index")
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return (t, l, m)
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else:
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ta = list()
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la = list()
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ma = list()
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for i in range(len(u)):
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if (qpms_uvswfi2tmn(u[i], &t, &m, &l) != QPMS_SUCCESS):
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raise ValueError("Invalid uvswf index")
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ta.append(t)
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la.append(l)
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ma.append(m)
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return (ta, la, ma)
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@ -1,5 +1,9 @@
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cimport numpy as np
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ctypedef double complex cdouble
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from libc.stdint cimport uintptr_t
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cdef extern from "qpms_types.h":
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cdef struct cart3_t:
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double x
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@ -48,6 +52,30 @@ cdef extern from "qpms_types.h":
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struct qpms_irot3_t:
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qpms_quat_t rot
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short det
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ctypedef np.ulonglong_t qpms_uvswfi_t
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struct qpms_vswf_set_spec_t:
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size_t n
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qpms_uvswfi_t *ilist
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qpms_l_t lMax
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qpms_l_t lMax_M
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qpms_l_t lMax_N
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qpms_l_t lMax_L
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size_t capacity
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qpms_normalisation_t norm
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ctypedef enum qpms_errno_t:
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QPMS_SUCCESS
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QPMS_ERROR
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# more if needed
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ctypedef enum qpms_vswf_type_t:
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QPMS_VSWF_ELECTRIC
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QPMS_VSWF_MAGNETIC
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QPMS_VSWF_LONGITUDINAL
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# maybe more if needed
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cdef extern from "indexing.h":
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qpms_uvswfi_t qpms_tmn2uvswfi(qpms_vswf_type_t t, qpms_m_t m, qpms_l_t n)
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qpms_errno_t qpms_uvswfi2tmn(qpms_uvswfi_t u, qpms_vswf_type_t* t, qpms_m_t* m, qpms_l_t* n)
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qpms_m_t qpms_uvswfi2m(qpms_uvswfi_t u)
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# maybe more if needed
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# Point generators from lattices.h
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@ -83,7 +111,6 @@ cdef extern from "lattices.h":
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PGen PGen_1D_new_minMaxR(double period, double offset, double minR, bint inc_minR,
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double maxR, bint inc_maxR, PGen_1D_incrementDirection incdir)
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ctypedef double complex cdouble
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cdef extern from "wigner.h":
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qpms_quat_t qpms_quat_2c_from_4d(qpms_quat4d_t q)
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@ -103,6 +130,13 @@ cdef extern from "wigner.h":
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qpms_irot3_t qpms_irot3_mult(qpms_irot3_t p, qpms_irot3_t q)
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qpms_irot3_t qpms_irot3_pow(qpms_irot3_t p, int n)
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cdef extern from "symmetries.h":
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cdouble *qpms_zflip_uvswi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec)
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cdouble *qpms_yflip_uvswi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec)
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cdouble *qpms_xflip_uvswi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec)
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cdouble *qpms_zrot_uvswi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec, double phi)
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cdouble *qpms_zrot_rational_uvswi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec, int N, int w)
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cdouble *qpms_irot3_uvswfi_dense(cdouble *target, const qpms_vswf_set_spec_t *bspec, qpms_irot3_t transf)
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#cdef extern from "numpy/arrayobject.h":
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# cdef enum NPY_TYPES:
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@ -6,6 +6,7 @@
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#include <complex.h>
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#include <stdbool.h>
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#include <stddef.h>
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//#include <stdint.h>
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#ifndef M_PI_2
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#define M_PI_2 (1.570796326794896619231321691639751442098584699687552910487)
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@ -65,7 +66,7 @@ typedef enum {
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* from qpms_types.h instead
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* as the formula might change in future versions.
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*/
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typedef size_t qpms_uvswfi_t;
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typedef unsigned long long qpms_uvswfi_t;
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/// Error codes / return values for certain numerical functions.
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/** These are de facto a subset of the GSL error codes. */
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