def get_coordinates(self, segid, resid):
"""
Obtains atom coordinates in a given residue
Args:
segid (str): Segment ID to query
resid (str or int): Residue ID to query
Returns:
(list of 3-tuple): (x,y,z) position of all atoms in residue
"""
if isinstance(resid, int):
resid = str(resid)
return _psfgen.query_atoms(psfstate=self._data,
segid=segid,
resid=resid,
task="coordinates")
def get_velocities(self, segid, resid):
"""
Obtains atom velocities in a given residue, if set
Args:
segid (str): Segment ID to query
resid (str or int): Residue ID to query
Returns:
(list of 3-tuple): (vx,vy,vz) velocities of all atoms in residue
"""
if isinstance(resid, int):
resid = str(resid)
return _psfgen.query_atoms(psfstate=self._data,
segid=segid,
resid=resid,
task="velocities")
def get_atom_indices(self, segid, resid):
"""
Obtains atom indices/IDs in a given residue
Args:
segid (str): Segment ID to query
resid (str or int): Residue ID to query
Returns:
(list of int): Atom IDs in residue
"""
if isinstance(resid, int):
resid = str(resid)
return _psfgen.query_atoms(psfstate=self._data,
segid=segid,
resid=resid,
task="atomid")
