ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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CylindricalLBVelocityProfileAtParticlePositions.cpp
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1/*
2 * Copyright (C) 2016-2022 The ESPResSo project
3 *
4 * This file is part of ESPResSo.
5 *
6 * ESPResSo is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * ESPResSo is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 */
20
21#include "BoxGeometry.hpp"
22#include "system/System.hpp"
23#include "utils_histogram.hpp"
24
25#include <utils/Histogram.hpp>
27
28#include <utility>
29#include <vector>
30
31namespace Observables {
33 boost::mpi::communicator const &comm,
34 ParticleReferenceRange const &local_particles,
36 using pos_type = decltype(traits.position(std::declval<Particle>()));
37 using vel_type = Utils::Vector3d;
38
39 std::vector<pos_type> local_folded_positions{};
40 std::vector<vel_type> local_velocities{};
41 local_folded_positions.reserve(local_particles.size());
42 local_velocities.reserve(local_particles.size());
43
44 auto &system = System::get_system();
45 auto const &box_geo = *system.box_geo;
46 auto &lb = system.lb;
47 auto const vel_conv = lb.get_lattice_speed();
48 lb.ghost_communication_vel();
49
50 for (auto const &p : local_particles) {
51 auto const pos = box_geo.folded_position(traits.position(p));
52 auto const pos_shifted = pos - transform_params->center();
53 auto const vel = *lb.get_interpolated_velocity(pos);
55 pos_shifted, transform_params->axis(), transform_params->orientation());
57 vel * vel_conv, transform_params->axis(), pos_shifted);
58 local_folded_positions.emplace_back(pos_cyl);
59 local_velocities.emplace_back(vel_cyl);
60 }
61
62 auto const [global_folded_positions, global_velocities] =
63 detail::gather(comm, local_folded_positions, local_velocities);
64
65 if (comm.rank() != 0) {
66 return {};
67 }
68
70 detail::accumulate(histogram, global_folded_positions, global_velocities);
71 return detail::normalize_by_bin_size(histogram);
72}
73
74} // namespace Observables
std::vector< double > evaluate(boost::mpi::communicator const &comm, ParticleReferenceRange const &particles, const ParticleObservables::traits< Particle > &) const override
std::shared_ptr< Utils::CylindricalTransformationParameters > transform_params
Histogram in cylindrical coordinates.
Convert coordinates from the Cartesian system to the cylindrical system.
std::vector< std::reference_wrapper< Particle const > > ParticleReferenceRange
System & get_system()
VectorXd< 3 > Vector3d
Definition Vector.hpp:164
Vector3d transform_vector_cartesian_to_cylinder(Vector3d const &vec, Vector3d const &axis, Vector3d const &pos)
Vector transformation from Cartesian to cylindrical coordinates.
Vector3d transform_coordinate_cartesian_to_cylinder(Vector3d const &pos)
Coordinate transformation from Cartesian to cylindrical coordinates.