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Remove functionality unused by Biotite
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,94 +1,11 @@ | ||
| ############################################################################## | ||
| ### Original MDTraj disclaimer below: | ||
| # MDTraj: A Python Library for Loading, Saving, and Manipulating | ||
| # Molecular Dynamics Trajectories. | ||
| # Copyright 2012-2013 Stanford University and the Authors | ||
| # | ||
| # Authors: Robert McGibbon | ||
| # Contributors: | ||
| # | ||
| # MDTraj is free software: you can redistribute it and/or modify | ||
| # it under the terms of the GNU Lesser General Public License as | ||
| # published by the Free Software Foundation, either version 2.1 | ||
| # of the License, or (at your option) any later version. | ||
| # | ||
| # This library is distributed in the hope that it will be useful, | ||
| # but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| # GNU Lesser General Public License for more details. | ||
| # | ||
| # You should have received a copy of the GNU Lesser General Public | ||
| # License along with biotraj. If not, see <http://www.gnu.org/licenses/>. | ||
| ############################################################################## | ||
| from .dcd import DCDTrajectoryFile | ||
| from .netcdf import NetCDFTrajectoryFile | ||
| from .trr import TRRTrajectoryFile | ||
| from .xtc import XTCTrajectoryFile | ||
|
|
||
| """ | ||
| The biotraj package contains tools for loading and saving MD trajectories | ||
| in different formats, forked from MDTraj. | ||
| The mdtraj package contains tools for loading and saving molecular dynamics | ||
| trajectories in a variety of formats, including Gromacs XTC & TRR, CHARMM/NAMD | ||
| DCD, PDB, and HDF5. | ||
| """ | ||
|
|
||
| # silence cython related numpy warnings, see github.com/numpy/numpy/pull/432 | ||
| import numpy as _ # noqa | ||
| from .core import element | ||
| from .core.topology import Amide, Aromatic, Double, Single, Topology, Triple | ||
| from .core.trajectory import ( | ||
| Trajectory, | ||
| iterload, | ||
| join, | ||
| load, | ||
| load_frame, | ||
| load_topology, | ||
| open, | ||
| ) | ||
| from .formats.dcd import load_dcd | ||
| from .formats.netcdf import load_netcdf | ||
| from .formats.pdb import load_pdb | ||
| from .formats.prmtop import load_prmtop | ||
| from .formats.psf import load_psf | ||
| from .formats.registry import FormatRegistry | ||
| from .formats.trr import load_trr | ||
| from .formats.xtc import load_xtc | ||
| from .formats.xyzfile import load_xyz | ||
|
|
||
| from .core.trajectory import * | ||
|
|
||
| __name__ = "biotraj" | ||
| __all__ = ( | ||
| "element", | ||
| "Amide", | ||
| "Aromatic", | ||
| "Double", | ||
| "Single", | ||
| "Topology", | ||
| "Triple", | ||
| "load_dcd", | ||
| "load_lammpstrj", | ||
| "load_netcdf", | ||
| "load_pdb", | ||
| "load_prmtop", | ||
| "load_psf", | ||
| "load_trr", | ||
| "load_xtc", | ||
| "load_xyz", | ||
| "FormatRegistry", | ||
| "open", | ||
| "load", | ||
| "iterload", | ||
| "load_frame", | ||
| "load_topology", | ||
| "join", | ||
| "Trajectory", | ||
| "DCDTrajectoryFile", | ||
| "NetCDFTrajectoryFile", | ||
| "TRRTrajectoryFile", | ||
| "XTCTrajectoryFile", | ||
| ) | ||
|
|
||
|
|
||
| def capi(): | ||
| import os | ||
| import sys | ||
|
|
||
| module_path = sys.modules["biotraj"].__path__[0] | ||
| return { | ||
| "lib_dir": os.path.join(module_path, "core", "lib"), | ||
| "include_dir": os.path.join(module_path, "core", "lib"), | ||
| } |
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