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37 * Implements nblib SimulationState
39 * \author Berk Hess <hess@kth.se>
40 * \author Victor Holanda <victor.holanda@cscs.ch>
41 * \author Joe Jordan <ejjordan@kth.se>
42 * \author Prashanth Kanduri <kanduri@cscs.ch>
43 * \author Sebastian Keller <keller@cscs.ch>
44 * \author Artem Zhmurov <zhmurov@gmail.com>
48 #include "gromacs/pbcutil/pbc.h"
49 #include "gromacs/utility/arrayref.h"
50 #include "nblib/exception.h"
51 #include "nblib/simulationstate.h"
52 #include "nblib/simulationstateimpl.h"
53 #include "nblib/util/setup.h"
58 SimulationState::SimulationState(const std::vector<Vec3>& coordinates,
59 const std::vector<Vec3>& velocities,
60 const std::vector<Vec3>& forces,
63 simulationStatePtr_(std::make_shared<Impl>(coordinates, velocities, forces, box, topology))
67 SimulationState::Impl::Impl(const std::vector<Vec3>& coordinates,
68 const std::vector<Vec3>& velocities,
69 const std::vector<Vec3>& forces,
72 box_(box), topology_(std::move(topology))
74 auto numParticles = topology_.numParticles();
76 if (int(coordinates.size()) != numParticles)
78 throw InputException("Coordinates array size mismatch");
81 if (int(velocities.size()) != numParticles)
83 throw InputException("Velocities array size mismatch");
86 if (int(forces.size()) != numParticles)
88 throw InputException("Force buffer array size mismatch");
91 if (!isRealValued(coordinates))
93 throw InputException("Input coordinates has at least one NaN");
95 coordinates_ = coordinates;
96 if (!isRealValued(velocities))
98 throw InputException("Input velocities has at least one NaN");
101 velocities_ = velocities;
105 // Ensure that the coordinates are in a box following PBC
106 put_atoms_in_box(PbcType::Xyz, box.legacyMatrix(), coordinates_);
109 const Topology& SimulationState::Impl::topology() const
114 Box SimulationState::Impl::box() const
119 std::vector<Vec3>& SimulationState::Impl::coordinates()
124 std::vector<Vec3>& SimulationState::Impl::velocities()
129 std::vector<Vec3>& SimulationState::Impl::forces()
134 const Topology& SimulationState::topology() const
136 return simulationStatePtr_->topology();
139 Box SimulationState::box() const
141 return simulationStatePtr_->box();
144 std::vector<Vec3>& SimulationState::coordinates()
146 return simulationStatePtr_->coordinates();
149 const std::vector<Vec3>& SimulationState::coordinates() const
151 return simulationStatePtr_->coordinates();
154 std::vector<Vec3>& SimulationState::velocities()
156 return simulationStatePtr_->velocities();
159 std::vector<Vec3>& SimulationState::forces()
161 return simulationStatePtr_->forces();