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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 "nblib/exception.h"
50 #include "nblib/simulationstate.h"
51 #include "nblib/simulationstateimpl.h"
56 SimulationState::SimulationState(const std::vector<Vec3>& coordinates,
57 const std::vector<Vec3>& velocities,
58 const std::vector<Vec3>& forces,
61 simulationStatePtr_(std::make_shared<Impl>(coordinates, velocities, forces, box, topology))
65 SimulationState::Impl::Impl(const std::vector<Vec3>& coordinates,
66 const std::vector<Vec3>& velocities,
67 const std::vector<Vec3>& forces,
71 topology_(std::move(topology))
73 if (!checkNumericValues(coordinates))
75 throw InputException("Input coordinates has at least one NaN");
77 coordinates_ = coordinates;
78 if (!checkNumericValues(velocities))
80 throw InputException("Input velocities has at least one NaN");
83 velocities_ = velocities;
87 // Ensure that the coordinates are in a box following PBC
88 put_atoms_in_box(PbcType::Xyz, box.legacyMatrix(), coordinates_);
91 const Topology& SimulationState::Impl::topology() const
96 Box SimulationState::Impl::box() const
101 std::vector<Vec3>& SimulationState::Impl::coordinates()
106 std::vector<Vec3>& SimulationState::Impl::velocities()
111 std::vector<Vec3>& SimulationState::Impl::forces()
116 const Topology& SimulationState::topology() const
118 return simulationStatePtr_->topology();
121 Box SimulationState::box() const
123 return simulationStatePtr_->box();
126 std::vector<Vec3>& SimulationState::coordinates()
128 return simulationStatePtr_->coordinates();
131 const std::vector<Vec3>& SimulationState::coordinates() const
133 return simulationStatePtr_->coordinates();
136 std::vector<Vec3>& SimulationState::velocities()
138 return simulationStatePtr_->velocities();
141 std::vector<Vec3>& SimulationState::forces()
143 return simulationStatePtr_->forces();