def __init__(self, S):
"""Create a Trajectory from a single conformation.
Leaves the XYZList key as an empty list for easy appending.
Parameters
----------
S: Conformation
The single conformation to build a trajectory from
Notes
-----
You probably want to use something else to load trajectories
See Also
--------
load_from_pdb
load_from_hdf
load_from_lhdf
"""
ConformationBaseClass.__init__(self, S)
self["XYZList"] = []
if "XYZList" in S:
self["XYZList"] = S["XYZList"].copy()
def __init__(self, S):
"""Create a Trajectory from a single conformation.
Leaves the XYZList key as an empty list for easy appending.
Parameters
----------
S: Conformation
The single conformation to build a trajectory from
Notes
-----
You probably want to use something else to load trajectories
See Also
--------
load_from_pdb
load_from_hdf
load_from_lhdf
"""
ConformationBaseClass.__init__(self, S)
self["XYZList"] = []
if "XYZList" in S:
self["XYZList"] = S["XYZList"].copy()
def restrict_atom_indices(self, AtomIndices):
ConformationBaseClass.restrict_atom_indices(self, AtomIndices)
self['XYZList'] = copy.copy(self['XYZList'][:, AtomIndices])
def restrict_atom_indices(self, AtomIndices):
ConformationBaseClass.restrict_atom_indices(self, AtomIndices)
self['XYZList'] = copy.copy(self['XYZList'][:, AtomIndices])