ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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CylindricalVelocityProfile.hpp
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1/*
2 * Copyright (C) 2010-2022 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.
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13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
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17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 */
19#ifndef OBSERVABLES_CYLINDRICALVELOCITYPROFILE_HPP
20#define OBSERVABLES_CYLINDRICALVELOCITYPROFILE_HPP
21
22#include "BoxGeometry.hpp"
24#include "system/System.hpp"
25#include "utils_histogram.hpp"
26
27#include <utils/Histogram.hpp>
29
30#include <cstddef>
31#include <vector>
32
33namespace Observables {
35public:
37
38 std::vector<double>
39 evaluate(boost::mpi::communicator const &comm,
40 ParticleReferenceRange const &local_particles,
41 const ParticleObservables::traits<Particle> &traits) const override {
42 using pos_type = Utils::Vector3d;
43 using vel_type = Utils::Vector3d;
44 auto const &box_geo = *System::get_system().box_geo;
45
46 std::vector<pos_type> local_folded_positions{};
47 std::vector<vel_type> local_velocities{};
48 local_folded_positions.reserve(local_particles.size());
49 local_velocities.reserve(local_particles.size());
50
51 for (auto const &p : local_particles) {
52 auto const pos = box_geo.folded_position(traits.position(p)) -
53 transform_params->center();
54 local_folded_positions.emplace_back(
56 pos, transform_params->axis(), transform_params->orientation()));
57 local_velocities.emplace_back(
59 traits.velocity(p), transform_params->axis(), pos));
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 std::vector<std::size_t> shape() const override {
75 auto const b = n_bins();
76 return {b[0], b[1], b[2], 3};
77 }
78};
79
80} // Namespace Observables
81
82#endif
CylindricalPidProfileObservable(std::vector< int > const &ids, std::shared_ptr< Utils::CylindricalTransformationParameters > transform_params, int n_r_bins, int n_phi_bins, int n_z_bins, double min_r, double max_r, double min_phi, double max_phi, double min_z, double max_z)
std::shared_ptr< Utils::CylindricalTransformationParameters > transform_params
std::vector< std::size_t > shape() const override
std::vector< double > evaluate(boost::mpi::communicator const &comm, ParticleReferenceRange const &local_particles, const ParticleObservables::traits< Particle > &traits) const override
std::shared_ptr< BoxGeometry > box_geo
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.