def set_segid(self, segid, new_segid): """ Renames a segment. Args: segid (str): Segment ID to change new_segid (str): New segment ID """ _psfgen.set_atom_attr(psfstate=self._data, segid=segid, attribute="segid", value=new_segid)
def set_resname(self, segid, resid, new_resname): """ Renames a residue Args: segid (str): Segment ID of residue to update resid (str or int): Residue ID to update new_resname (str): New residue name """ if isinstance(resid, int): resid = str(resid) _psfgen.set_atom_attr(psfstate=self._data, segid=segid, resid=resid, attribute="resname", value=new_resname)
def set_beta(self, segid, resid, atomname, beta): """ Updates the beta-factor of an atom Args: segid (str): Segment ID of atom to update resid (str or int): Residue ID of atom to update atomname (str): Name of atom to update beta (float): New beta factor """ if isinstance(resid, int): resid = str(resid) _psfgen.set_atom_attr(psfstate=self._data, segid=segid, resid=resid, aname=atomname, attribute="beta", value=beta)
def set_charge(self, segid, resid, atomname, charge): """ Updates the charge of an atom Args: segid (str): Segment ID of atom to update resid (str or int): Residue ID of atom to update atomname (str): Name of atom to update charge (float): New charge """ if isinstance(resid, int): resid = str(resid) _psfgen.set_atom_attr(psfstate=self._data, segid=segid, resid=resid, aname=atomname, attribute="charge", value=charge)
def set_mass(self, segid, resid, atomname, mass): """ Updates the mass of an atom Args: segid (str): Segment ID of atom to update resid (str or int): Residue ID of atom to update atomname (str): Name of atom to update mass (float): New mass """ if isinstance(resid, int): resid = str(resid) _psfgen.set_atom_attr(psfstate=self._data, segid=segid, resid=resid, aname=atomname, attribute="mass", value=mass)
def set_atom_name(self, segid, resid, atomname, new_atomname): """ Renames an atom Args: segid (str): Segment ID of atom to update resid (str or int): Residue ID of atom to update atomname (str): Name of atom to update new_atomname (str): New atom name """ if isinstance(resid, int): resid = str(resid) _psfgen.set_atom_attr(psfstate=self._data, segid=segid, resid=resid, aname=atomname, attribute="name", value=new_atomname)
def set_velocity(self, segid, resid, atomname, velocity): """ Sets the velocity of a given atom to new values Args: segid (str): Segment ID of atom resid (str or int): Residue ID of atom atomname (str): Atom name velocity (3 membered list or tuple of double): New vx, vy, vz velocities for atom """ if isinstance(resid, int): resid = str(resid) if isinstance(velocity, list): velocity = tuple(velocity) _psfgen.set_atom_attr(psfstate=self._data, segid=segid, resid=resid, aname=atomname, attribute="vel", value=velocity)