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from libcpp cimport bool
from libc.stdint cimport uint64_t, int64_t
cimport numpy as cnp
cnp.import_array()
cdef class Timestep:
# number of atoms in the timestep
cdef uint64_t _n_atoms
# the frame number of the timestep
cdef public int64_t frame
# Info for NumPy C API
# NumPy enumerated type, must be one of cnp.NPY_FLOAT32 or cnp.NPY_FLOAT64
cdef int _typenum
# shape of particle dependent arrays, eg positions, set to (_n_atoms, 3)
# on __cinit__
cdef cnp.npy_intp _particle_dependent_dim[2]
# indicates whether timestep has particle associated data
cdef bool _has_positions
cdef bool _has_velocities
cdef bool _has_forces
# tracks whether particle associated data has been allocated correct shape
cdef bool _positions_alloc
cdef bool _velocities_alloc
cdef bool _forces_alloc
# unitcell and particle dependent data
# these have to be public for testing
cdef public cnp.ndarray _unitcell
cdef public cnp.ndarray _pos
cdef public cnp.ndarray _velocities
cdef public cnp.ndarray _forces
# Python objects associated with the timestep
# NumPy dtype object
cdef object _dtype
# additional data associated with timestep
cdef public dict data
# weakref back to reader that fills this timestep
cdef public object _reader
# auxilliary namespace
cdef public object aux
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