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36 * \brief SETTLE tests header.
38 * Declares the class that accumulates SETTLE test data.
40 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdlib
43 #ifndef GMX_MDLIB_TESTS_SETTLETESTDATA_H
44 #define GMX_MDLIB_TESTS_SETTLETESTDATA_H
46 #include "gromacs/math/paddedvector.h"
47 #include "gromacs/math/vectypes.h"
48 #include "gromacs/mdtypes/mdatom.h"
49 #include "gromacs/pbcutil/pbc.h"
50 #include "gromacs/topology/idef.h"
51 #include "gromacs/topology/topology.h"
58 /* \brief SETTLE test data object.
60 * Initializes and stores data necessary to run SETTLE constraints, including
61 * atom coordinates and velocities, virial, system topology and some parameters.
66 //! Initial (undisturbed) positions
67 PaddedVector<gmx::RVec> x_;
68 //! Updated water atom positions to constrain
69 PaddedVector<gmx::RVec> xPrime_;
70 //! Water atom velocities to constrain
71 PaddedVector<gmx::RVec> v_;
73 tensor virial_ = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
80 std::unique_ptr<InteractionDefinitions> idef_;
83 const real reciprocalTimeStep_ = 1.0 / 0.002;
84 //! Target distance between oxygen and hydrogens
85 const real dOH_ = 0.09572;
86 //! Target distance between hydrogens
87 const real dHH_ = 0.15139;
88 //! Mass of oxygen atom
89 const real oxygenMass_ = 15.9994;
90 //! Mass of hydrogen atom
91 const real hydrogenMass_ = 1.008;
93 //! Stride for array with atom indexes
94 const int atomsPerSettle_ = NRAL(F_SETTLE);
96 /*! \brief Construct the object and initialize the data structures.
98 * \param[in] numSettles Number of SETTLE constraints in the system.
101 SettleTestData(int numSettles);
109 #endif // GMX_MDLIB_TESTS_SETTLETESTDATA_H