2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2020,2021, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
37 * Implements ParticleSequencer class
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
43 * \author Artem Zhmurov <zhmurov@gmail.com>
48 #include "nblib/exception.h"
49 #include "nblib/particlesequencer.h"
54 int ParticleSequencer::operator()(const MoleculeName& moleculeName,
56 const ResidueName& residueName,
57 const ParticleName& particleName) const
61 return data_.at(moleculeName).at(moleculeNr).at(residueName).at(particleName);
63 catch (const std::out_of_range& outOfRange)
65 // TODO: use string format function once we have it
66 if (moleculeName.value() == residueName.value())
68 printf("No particle %s in residue %s in molecule %s found\n",
69 particleName.value().c_str(),
70 residueName.value().c_str(),
71 moleculeName.value().c_str());
75 printf("No particle %s in molecule %s found\n",
76 particleName.value().c_str(),
77 moleculeName.value().c_str());
80 throw InputException(outOfRange.what());
84 void ParticleSequencer::build(const std::vector<std::tuple<Molecule, int>>& moleculesList)
87 for (const auto& molNumberTuple : moleculesList)
89 const Molecule& molecule = std::get<0>(molNumberTuple);
90 const size_t numMols = std::get<1>(molNumberTuple);
92 auto& moleculeMap = data_[molecule.name()];
94 for (size_t i = 0; i < numMols; ++i)
96 auto& moleculeNrMap = moleculeMap[i];
97 for (int j = 0; j < molecule.numParticlesInMolecule(); ++j)
99 moleculeNrMap[molecule.residueName(j)][molecule.particleName(j)] = currentID++;