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# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*-
# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8
#
# MDAnalysis --- https://www.mdanalysis.org
# Copyright (c) 2006-2017 The MDAnalysis Development Team and contributors
# (see the file AUTHORS for the full list of names)
#
# Released under the Lesser GNU Public Licence, v2.1 or any higher version
#
# Please cite your use of MDAnalysis in published work:
#
# R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy, M. N. Melo, S. L. Seyler,
# D. L. Dotson, J. Domanski, S. Buchoux, I. M. Kenney, and O. Beckstein.
# MDAnalysis: A Python package for the rapid analysis of molecular dynamics
# simulations. In S. Benthall and S. Rostrup editors, Proceedings of the 15th
# Python in Science Conference, pages 102-109, Austin, TX, 2016. SciPy.
# doi: 10.25080/majora-629e541a-00e
#
# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein.
# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations.
# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787
#
#cython: boundscheck=False, wraparound=False,
"""\
Low level DCD trajectory reading - :mod:`MDAnalysis.lib.formats.libdcd`
------------------------------------------------------------------------
:mod:`libdcd` contains the class :class:`DCDFile` to read and write frames of a
DCD file. The class tries to behave similar to a normal file object.
:mod:`libdcd` contains the classes :class:`DCDFile`, which can be used to read
and write frames from and to DCD files. These classes are used internally by
MDAnalysis in :mod:`MDAnalysis.coordinates.DCD`. They behave similar to normal
file objects.
For example, one can use a :class:`DCDFile` to directly calculate mean
coordinates (where the coordinates are stored in `x` attribute of the
:class:`namedtuple` `frame`):
.. code-block:: python
:emphasize-lines: 1,2,5
with DCDFile("trajectory.dcd") as dcd:
header = dcd.header
mean = np.zeros((header['natoms'], 3))
# iterate over trajectory
for frame in dcd:
mean += frame.x
mean /= header['natoms']
Besides iteration one can also seek to arbitrary frames using the
:meth:`~DCDFile.seek` method. Note that instead of seeking to a byte-offset as
for normal Python streams, the seek and tell method of DCDFile operate on
complete trajectory frames.
.. rubric:: Acknowledgements
:mod:`libdcd` contains and is originally based on DCD reading and writing code
from VMD's `molfile`_ plugin and `catdcd`_.
.. _molfile: http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/
.. _catdcd: http://www.ks.uiuc.edu/Development/MDTools/catdcd/
"""
from os import path
import numpy as np
from collections import namedtuple
import string
import sys
import cython
cimport numpy as cnp
from libc.stdio cimport SEEK_SET, SEEK_CUR, SEEK_END
from libc.stdint cimport uintptr_t
from libc.stdlib cimport free
cnp.import_array()
_whence_vals = {"FIO_SEEK_SET": SEEK_SET,
"FIO_SEEK_CUR": SEEK_CUR,
"FIO_SEEK_END": SEEK_END}
# module level C decls
cdef int DCD_IS_CHARMM_ = 0x01
cdef int DCD_HAS_4DIMS_ = 0x02
cdef int DCD_HAS_EXTRA_BLOCK_ = 0x04
# exportable versions in python
DCD_IS_CHARMM = DCD_IS_CHARMM_
DCD_HAS_4DIMS = DCD_HAS_4DIMS_
DCD_HAS_EXTRA_BLOCK = DCD_HAS_EXTRA_BLOCK_
cdef enum:
FIO_READ = 0x01
FIO_WRITE = 0x02
DCD_ERRORS = {
0: 'Success',
-1: 'Normal EOF',
-2: 'DCD file does not exist',
-3: 'Open of DCD file failed',
-4: 'read call on DCD file failed',
-5: 'premature EOF found in DCD file',
-6: 'format of DCD file is wrong',
-7: 'output file already exists',
-8: 'malloc failed'
}
FLOAT = np.float32
DOUBLE = np.float64
DCDFrame = namedtuple('DCDFrame', 'xyz unitcell')
cdef class DCDFile:
"""DCDFile(fname, mode='r')
File like wrapper for DCD files
This class can be similar to the normal file objects in python. The read()
function will return a frame and all information in it instead of a single
line. Additionally the context-manager protocol is supported as well.
DCDFile can read typical DCD files created by e.g., CHARMM, NAMD, or LAMMPS. It
reads raw data from the trajectory and hence interpretation of, for instance,
different unitcell conventions or time and length units, has to be handled in
higher level code. Reading and writing does not support fixed atoms or 4D
coordinates.
Parameters
----------
fname : str
The filename to open.
mode : ('r', 'w')
The mode in which to open the file, either 'r' read or 'w' write
Examples
--------
>>> from MDAnalysis.lib.formats.libdcd import DCDFile
>>> with DCDFile('foo.dcd') as f:
>>> for frame in f:
>>> print(frame.x)
Notes
-----
DCD is not a well defined format. One consequence of this is that different
programs like CHARMM and NAMD are using different convention to store the
unitcell information. The :class:`DCDFile` will read the unitcell
information as is when available. Post processing depending on the program
this DCD file was written with is necessary. Have a look at the MDAnalysis
DCD reader for possible post processing into a common unitcell data
structure. You can also find more information how different programs store
unitcell information in DCD on the `mdawiki`_ . This class can be pickled.
The pickle will store filename, mode, current frame
.. _mdawiki: https://github.com/MDAnalysis/mdanalysis/wiki/FileFormats#dcd
"""
def __cinit__(self, fname, mode='r'):
self.fname = fname.encode('utf-8')
self.natoms = 0
self.is_open = False
self.wrote_header = False
self._buffers_setup = False
self.open(mode)
def __dealloc__(self):
self.close()
def __enter__(self):
"""Support context manager"""
if not self.is_open:
self.open(self.mode)
return self
def __exit__(self, exc_type, exc_val, exc_tb):
"""Support context manager"""
self.close()
# always propagate exceptions forward
return False
def __iter__(self):
self.close()
self.open(self.mode)
return self
def __next__(self):
if self.reached_eof:
raise StopIteration
return self.read()
def __len__(self):
if not self.is_open:
raise IOError('No file currently opened')
return self.n_frames
def __reduce__(self):
return (self.__class__, (self.fname.decode(), self.mode),
self.__getstate__())
def __getstate__(self):
return self.is_open, self.current_frame, self.n_frames
def __setstate__(self, state):
is_open = state[0]
if not is_open:
self.close()
return
current_frame = state[1]
if current_frame < self.n_frames:
self.seek(current_frame)
elif current_frame == self.n_frames:
# cannot seek to self.n_frames (a.k.a. len(DCDFile));
# instead, we seek to the previous frame and read next.
# which is the state of the file when we need to serialize
# at the end of the trajectory.
self.seek(current_frame - 1)
_ = self.read()
else: # pragma: no cover
raise RuntimeError("Invalid frame number {} > {} -- this should"
"not happen.".format(current_frame,
self.n_frames)
)
def tell(self):
"""
Returns
-------
current frame (0-based)
"""
return self.current_frame
def open(self, mode='r'):
"""open(mode='r')
Open a DCD file
If another DCD file is currently opened it will be closed
Parameters
----------
mode : ('r', 'w')
The mode in which to open the file, either 'r' read or 'w' write
"""
cdef int ok
if self.is_open:
self.close()
if mode == 'r':
if not path.isfile(self.fname):
raise IOError("DCD file does not exist")
fio_mode = FIO_READ
elif mode == 'w':
fio_mode = FIO_WRITE
else:
raise IOError("unkown mode '{}', use either r or w".format(mode))
self.mode = str(mode)
ok = fio_open(self.fname, fio_mode, <fio_fd*> &self.fp)
if ok != 0:
raise IOError("couldn't open file: {}\n"
"ErrorCode: {}".format(self.fname, DCD_ERRORS[ok]))
self.is_open = True
self.current_frame = 0
self.reached_eof = False
self.wrote_header = False
# Has to come last since it checks the reached_eof flag
if self.mode == 'r':
self._read_header()
self._setup_buffers()
def close(self):
"""Close the open DCD file
"""
cdef int ok
if self.is_open:
# In case there are fixed atoms we should free the memory again.
# Both pointers are guaranted to be non NULL if either one is.
if self.freeind != NULL:
close_dcd_read(self.freeind, self.fixedcoords);
ok = fio_fclose(self.fp)
self.is_open = False
if ok != 0:
raise IOError("couldn't close file: {}\n"
"ErrorCode: {}".format(self.fname, DCD_ERRORS[ok]))
cdef void _read_header(self):
"""read header and populate internal fields"""
if not self.is_open:
raise IOError("No file open")
cdef char* c_remarks
cdef int len_remarks = 0
cdef int nsets
cdef int ok
ok = read_dcdheader(self.fp, &self.natoms, &nsets, &self.istart,
&self.nsavc, &self.delta, &self.nfixed, &self.freeind,
&self.fixedcoords, &self.reverse_endian,
&self.charmm, &c_remarks, &len_remarks)
if ok != 0:
raise IOError("Reading DCD header failed: {}".format(DCD_ERRORS[ok]))
self.is_periodic = int(bool((self.charmm & DCD_IS_CHARMM) and
(self.charmm & DCD_HAS_EXTRA_BLOCK)))
if c_remarks != NULL:
py_remarks = <bytes> c_remarks[:len_remarks]
free(c_remarks)
else:
py_remarks = ""
self.ndims = 3 if not self.charmm & DCD_HAS_4DIMS_ else 4
# This function assumes that the dcd header was already read and
# self.ndims is set. It will only work when called here !!!
self.n_frames = self._estimate_n_frames()
self.b_read_header = True
# make sure fixed atoms have been read
try:
self.read()
self.seek(0)
except IOError:
if self.n_frames != 0:
raise IOError("DCD is corrupted")
if isinstance(py_remarks, bytes):
py_remarks = py_remarks.decode('ascii', 'ignore')
py_remarks = "".join(s for s in py_remarks if s in string.printable)
self.remarks = py_remarks
cdef void _setup_buffers(self):
cdef cnp.npy_intp[2] dims
dims[0] = self.natoms
dims[1] = self.ndims
# note use of fortran flag (1)
self._coordinate_buffer = cnp.PyArray_EMPTY(2, dims, cnp.NPY_FLOAT32, 1)
cdef cnp.npy_intp[1] unitcell_dims
unitcell_dims[0] = 6
self._unitcell_buffer = cnp.PyArray_EMPTY(1, unitcell_dims, cnp.NPY_FLOAT64, 0)
# fortran contiguity
self.xview = self._coordinate_buffer[:, 0]
self.yview = self._coordinate_buffer[:, 1]
self.zview = self._coordinate_buffer[:, 2]
self.unitcellview = self._unitcell_buffer[:]
self._buffers_setup = True
cdef int _estimate_n_frames(self):
""" Only call this function in _read_header!!!
"""
extrablocksize = 48 + 8 if self.charmm & DCD_HAS_EXTRA_BLOCK else 0
self._firstframesize = (self.natoms + 2) * self.ndims * sizeof(float) + extrablocksize
self._framesize = ((self.natoms - self.nfixed + 2) * self.ndims * sizeof(float) +
extrablocksize)
filesize = path.getsize(self.fname)
# It's safe to use ftell, even though ftell returns a long, because the
# header size is < 4GB.
self._header_size = fio_ftell(self.fp)
nframessize = filesize - self._header_size - self._firstframesize
return nframessize / self._framesize + 1
def seek(self, int frame):
"""seek(frame)
Seek to Frame.
Parameters
----------
frame : int
seek the file to given frame (0-based)
"""
if frame >= self.n_frames:
raise EOFError('Trying to seek over max number of frames')
self.reached_eof = False
cdef long long offset
if frame == 0:
offset = self._header_size
else:
offset = self._header_size
offset += self._firstframesize
offset += self._framesize * (<long long>frame - 1)
cdef int ok = fio_fseek(self.fp, offset, _whence_vals['FIO_SEEK_SET'])
if ok != 0:
raise IOError("DCD seek failed with DCD error={}".format(DCD_ERRORS[ok]))
self.current_frame = frame
@property
def header(self):
"""
Returns
-------
dict of header values needed to write new dcd.
natoms: number of atoms
istart: starting frame number
nsavc: number of frames between saves
delta: integrator time step.
charm: bitfield integer if file contains special CHARMM information
remarks: remark string, max 240 bytes.
"""
return {'natoms': self.natoms,
'istart': self.istart,
'nsavc': self.nsavc,
'delta': self.delta,
'is_periodic': self.is_periodic,
'remarks': self.remarks}
@property
def charmm_bitfield(self):
"""This DCDFile reader can process files written by different MD simulation
programs. For files produced by CHARMM or other programs that follow
the same convention we are reading a special CHARMM bitfield that
stores different flags about additional information that is stored in
the dcd. The bit flags are:
.. code::
DCD_IS_CHARMM = 0x01
DCD_HAS_4DIMS = 0x02
DCD_HAS_EXTRA_BLOCK = 0x04
Here `DCD_HAS_EXTRA_BLOCK` means that unitcell information is stored.
"""
return self.charmm
def write_header(self, remarks, int natoms, int istart, int nsavc, float delta, int is_periodic):
"""write_header(remarks, natoms, istart, nsavc, delta, is_periodic)
Write DCD header
This function needs to be called before the first frame can be written.
Parameters
----------
remarks : str
remarks of DCD file. Writes up to 239 characters (ASCII). The
character 240 will be the null terminator
natoms : int
number of atoms to write
istart : int
starting frame number
nsavc : int
number of frames between saves
delta : float
integrator time step. The time for 1 frame is nsavc * delta
is_periodic : bool
write unitcell information. Also pretends that file was written by CHARMM 24
"""
if not self.is_open:
raise IOError("No file open")
if not self.mode=='w':
raise IOError("Incorrect file mode for writing.")
if self.wrote_header:
raise IOError("Header already written")
cdef int with_unitcell = is_periodic
if is_periodic:
self.charmm = DCD_HAS_EXTRA_BLOCK_ | DCD_IS_CHARMM_
self.natoms = natoms
if isinstance(remarks, str):
try:
remarks = bytearray(remarks, 'ascii')
except UnicodeDecodeError:
remarks = bytearray(remarks)
cdef int ok = write_dcdheader(self.fp, remarks, self.natoms, istart,
nsavc, delta, with_unitcell,
self.charmm)
if ok != 0:
raise IOError("Writing DCD header failed: {}".format(DCD_ERRORS[ok]))
self.wrote_header = True
def write(self, xyz, box=None):
"""write(xyz, box=None)
write one frame into DCD file.
Parameters
----------
xyz : array_like, shape=(natoms, 3)
cartesian coordinates
box : array_like, shape=(6) (optional)
Box vectors for this frame. Can be left to skip writing a unitcell
"""
if not self.is_open:
raise IOError("No file open")
if self.mode != 'w':
raise IOError('File opened in mode: {}. Writing only allowed '
'in mode "w"'.format('self.mode'))
if (self.charmm & DCD_HAS_EXTRA_BLOCK_):
if len(box) != 6:
raise ValueError("box size is wrong should be 6, got: {}".format(box.size))
else:
# use a dummy box. It won't be written anyway in readdcd.
box = np.zeros(6)
if not self.wrote_header:
raise IOError("write header first before frames can be written")
cdef cnp.ndarray xyz_ = np.asarray(xyz, order='F', dtype=FLOAT)
cdef cnp.npy_intp[2] shape = cnp.PyArray_DIMS(xyz_)
if (shape[0] != self.natoms) or (shape[1] != 3):
raise ValueError("xyz shape is wrong should be (natoms, 3), got:".format(xyz.shape))
cdef double[::1] c_box = np.asarray(box, order='C', dtype=DOUBLE)
# fortran contiguity
cdef float[::1] x = xyz_[:, 0]
cdef float[::1] y = xyz_[:, 1]
cdef float[::1] z = xyz_[:, 2]
step = self.istart + self.current_frame * self.nsavc
ok = write_dcdstep(self.fp, self.current_frame + 1, step,
self.natoms, <float*> &x[0],
<float*> &y[0], <float*> &z[0],
<double*> &c_box[0], self.charmm)
if ok != 0:
raise IOError("Couldn't write DCD frame: reason {}".format(DCD_ERRORS[ok]))
self.current_frame += 1
def read(self):
"""
Read next dcd frame
Returns
-------
DCDFrame : namedtuple
positions are in ``x`` and unitcell in ``unitcell`` attribute of DCDFrame
Notes
-----
unitcell is read as is from DCD. Post processing depending on the program this
DCD file was written with is necessary. Have a look at the MDAnalysis DCD reader
for possible post processing into a common unitcell data structure.
"""
if self.reached_eof:
raise EOFError('Reached last frame in DCD, seek to 0')
if not self.is_open:
raise IOError("No file open")
if self.mode != 'r':
raise IOError('File opened in mode: {}. Reading only allow '
'in mode "r"'.format('self.mode'))
if self.n_frames == 0:
raise IOError("opened empty file. No frames are saved")
if not self._buffers_setup:
self._setup_buffers()
self.unitcellview[0] = self.unitcellview[2] = self.unitcellview[5] = 0.0;
self.unitcellview[4] = self.unitcellview[3] = self.unitcellview[1] = 90.0;
cdef int first_frame = self.current_frame == 0
cdef int ok = self.c_readframes_helper(self.xview, self.yview, self.zview, self.unitcellview, first_frame)
if ok != 0 and ok != -4:
raise IOError("Reading DCD header failed: {}".format(DCD_ERRORS[ok]))
# we couldn't read any more frames.
if ok == -4:
self.reached_eof = True
raise StopIteration
self.current_frame += 1
return DCDFrame(self._coordinate_buffer, self._unitcell_buffer)
def readframes(self, start=None, stop=None, step=None, order='fac', indices=None):
"""readframes(start=None, stop=None, step=None, order='fac', indices=None)
read multiple frames at once
Parameters
----------
start : int (optional)
starting frame, default to 0
stop : int (optional)
stop frame, default to ``n_frames``
step : int (optional)
step between frames read, defaults to 1
order : str (optional)
give order of returned array with `f`:frames, `a`:atoms, `c`:coordinates
indices : array_like (optional)
only read selected atoms. In ``None`` read all.
Returns
-------
DCDFrame : namedtuple
positions are in ``x`` and unitcell in ``unitcell`` attribute of DCDFrame.
Here the attributes contain the positions for all frames in the given order
Notes
-----
unitcell is read as it from DCD. Post processing depending the program
this DCD file was written with is necessary. Have a look at the
MDAnalysis DCD reader for possible post processing into a common
unitcell data structure.
"""
if self.reached_eof:
raise EOFError('Reached last frame in DCD, seek to 0')
if not self.is_open:
raise IOError("No file open")
if self.mode != 'r':
raise IOError('File opened in mode: {}. Reading only allow '
'in mode "r"'.format('self.mode'))
if self.n_frames == 0:
raise IOError("opened empty file. No frames are saved")
self.seek(0)
# if we only want to iterate backwards flip start and end
if start is None and stop is None and step is not None and step < 0:
stop = -1
start = self.n_frames - 1
stop = stop if not stop is None else self.n_frames
start = start if not start is None else 0
step = step if not step is None else 1
# c delcs
cdef int stop_ = stop
cdef int start_ = start
cdef int step_ = step
cdef int n
n = len(range(start, stop, step))
cdef int natoms
cdef cnp.ndarray[cnp.int64_t, ndim=1] c_indices
if indices is None:
c_indices = cnp.PyArray_Arange(0, self.natoms, 1, cnp.NPY_INT64)
natoms = self.natoms
else:
natoms = len(indices)
c_indices = np.asarray(indices, dtype=np.int64)
cdef cnp.npy_intp[3] dims
cdef int hash_order = -1
if order == 'fac':
dims[0] = n
dims[1] = natoms
dims[2] = self.ndims
hash_order = 1
elif order == 'fca':
dims[0] = n
dims[1] = self.ndims
dims[2] = natoms
hash_order = 2
elif order == 'afc':
dims[0] = natoms
dims[1] = n
dims[2] = self.ndims
hash_order = 3
elif order == 'acf':
dims[0] = natoms
dims[1] = self.ndims
dims[2] = n
hash_order = 4
elif order == 'caf':
dims[0] = self.ndims
dims[1] = natoms
dims[2] = n
hash_order = 5
elif order == 'cfa':
dims[0] = self.ndims
dims[1] = n
dims[2] = natoms
hash_order = 6
else:
raise ValueError("unkown order '{}'".format(order))
cdef cnp.ndarray[float, ndim=3] xyz = cnp.PyArray_EMPTY(3, dims, cnp.NPY_FLOAT32, 0)
cdef cnp.npy_intp[2] unitcell_dims
unitcell_dims[0] = n
unitcell_dims[1] = 6
cdef cnp.ndarray[double, ndim=2] box = cnp.PyArray_EMPTY(2, unitcell_dims, cnp.NPY_FLOAT64, 0)
cdef cnp.npy_intp[2] xyz_tmp_dims
xyz_tmp_dims[0] = self.natoms
xyz_tmp_dims[1] = self.ndims
# note fortran flag (1)
cdef cnp.ndarray[float, ndim=2] xyz_tmp = cnp.PyArray_EMPTY(2, xyz_tmp_dims, cnp.NPY_FLOAT32, 1)
# memoryviews for slices into xyz_temp, note fortran contiguous
cdef float[::1] x = xyz_tmp[:, 0]
cdef float[::1] y = xyz_tmp[:, 1]
cdef float[::1] z = xyz_tmp[:, 2]
cdef int ok, i, counter
if (start_ == 0) and (step_ == 1) and (stop_ == self.n_frames):
for i in range(n):
ok = self.c_readframes_helper(x, y, z, box[i], i==0)
if ok != 0 and ok != -4:
raise IOError("Reading DCD frames failed: {}".format(DCD_ERRORS[ok]))
copy_in_order(xyz_tmp[c_indices], xyz, hash_order, i)
else:
counter = 0
for i in range(start, stop, step):
self.seek(i)
ok = self.c_readframes_helper(x, y, z, box[counter], i==0)
if ok != 0 and ok != -4:
raise IOError("Reading DCD frames failed: {}".format(DCD_ERRORS[ok]))
copy_in_order(xyz_tmp[c_indices], xyz, hash_order, counter)
counter += 1
return DCDFrame(xyz, box)
# Helper to read current DCD frame
cdef int c_readframes_helper(self, float[::1] x,
float[::1] y, float[::1] z,
double[::1] unitcell, int first_frame):
cdef int ok
ok = read_dcdstep(self.fp, self.natoms,
<float*> &x[0],
<float*> &y[0], <float*> &z[0],
<double*> &unitcell[0], self.nfixed, first_frame,
self.freeind, self.fixedcoords,
self.reverse_endian, self.charmm)
return ok
# Helper in readframes to copy given a specific memory layout
cdef void copy_in_order(float[:, :] source, float[:, :, :] target, int order, int index):
if order == 1: # 'fac':
target[index] = source
elif order == 2: # 'fca':
target[index] = source.T
elif order == 3: # 'afc':
target[:, index] = source
elif order == 4: # 'acf':
target[:, :, index] = source
elif order == 5: # 'caf':
target[:, :, index] = source.T
elif order == 6: # 'cfa':
target[:, index] = source.T
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