Source code for vermouth.rcsu.go_vs_includes

# Copyright 2018 University of Groningen
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# See the License for the specific language governing permissions and
# limitations under the License.


import networkx as nx
from ..molecule import Interaction
from ..processors.processor import Processor
from import Atomtype
from ..log_helpers import StyleAdapter, get_logger

LOGGER = StyleAdapter(get_logger(__name__))

[docs] class VirtualSiteCreator(Processor): """ Create virtual-sites for the Martini Go model implementation or the specific water biasing options. See :mod:`vermouth.rcsu` for more details. Every molecule must have a moltype name under the "moltype" key of the molecule meta. See Also -------- :class:`~vermouth.processors.name_moltype.NameMolType` Assign molecule type names to the molecules in a system. :func:`add_virtual_sites` """ def __init__(self): self.system = None
[docs] def run_molecule(self, molecule): moltype = molecule.meta.get('moltype') if not moltype: raise ValueError('The molecule does not have a moltype name.') if not self.system: raise ValueError('This processor requires a system.') molecule.citations.add('M3_GO') self.add_virtual_sites(molecule, prefix=moltype) return molecule
[docs] def run_system(self, system): self.system = system"Adding Virtual Sites to backbone beads.", type="step") super().run_system(system)
[docs] def add_virtual_sites(self, molecule, prefix, backbone='BB', atomname='CA', charge=0): """ Add the virtual sites for GoMartini in the molecule. One virtual site is added per backbone bead of the the Martini protein. Each virtual site copies the resid, resname, and chain of the backbone bead. It also copies the *reference* to the position array, so the virtual site position follows if the backbone bead is translated. The virtual sites are added *after* all the other atoms of the molecule, each in its own charge group, with "CA" as atomname, and a charge of 0. The atomname and charge can be set with the `atomname` and `charge` argument, respectively. The bead type of the virtual sites is names "<prefix>_<resid>". Where `prefix` is provided as an argument of the function, and is expected to be the molecule type name. Parameters ---------- molecule: vermouth.molecule.Molecule The molecule to augment with virtual sites. prefix: str The prefix to use for bead type names. Usually the molecule type name. backbone: str The atomname of the backbone beads. atomname: str The atomname of the virtual sites. charge: float or int The charge of the virtual sites. """ # If there are no atoms, then there is nothing to do. We can exit early, # avoiding to deal with empty iterators. if not molecule.nodes: return virtual_site_nodes = [] virtual_sites = [] atomtypes = {} new_node_id = max(molecule.nodes) charge_groups = nx.get_node_attributes(molecule, 'charge_group').values() new_charge_group = max(charge_groups) if charge_groups else 0 for node_id, atom in molecule.nodes(data=True): if atom.get('atomname') == backbone: new_node_id += 1 new_charge_group += 1 virtual_site_nodes.append((new_node_id, { 'resid': atom['resid'], '_old_resid': atom['_old_resid'], 'resname': atom['resname'], 'atype': '{}_{}'.format(prefix, atom['resid']), 'charge_group': new_charge_group, 'chain': atom['chain'], 'position': atom['position'], 'atomname': atomname, 'charge': charge, 'mass': 0.0, 'cgsecstruct': atom.get('cgsecstruct', None), })) virtual_sites.append(Interaction( atoms=[new_node_id, node_id], parameters=['1'], meta={'go_vs': True, 'group': 'Virtual go site'}, )) vs_params = Atomtype(node=new_node_id, molecule=molecule, sigma=0.0, epsilon=0.0, meta={}) self.system.gmx_topology_params['atomtypes'].append(vs_params) molecule.add_nodes_from(virtual_site_nodes) molecule.interactions['virtual_sitesn'] += virtual_sites