Source code for vermouth.processors.merge_all_molecules

# 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
#
#    http://www.apache.org/licenses/LICENSE-2.0
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# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
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"""
Provides a processor that merges all the molecules from a system.
"""

from .processor import Processor


[docs] class MergeAllMolecules(Processor): """ Merge all the molecules from a system. The molecules are merged into the first molecule of the system. Nothing is done if there are no molecules. """
[docs] def run_system(self, system): if not system.molecules: return system molecule = system.molecules[0] for other in system.molecules[1:]: molecule.merge_molecule(other) system.molecules = [molecule] return system
[docs] @staticmethod def run_molecule(molecule): raise NotImplementedError('MergeAllMolecules only works on systems.')