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36 * \brief Declaration of the SETTLE tests runners.
38 * Declares the functions that do the buffer management and apply
39 * SETTLE constraints ("test runners").
41 * \author Artem Zhmurov <zhmurov@gmail.com>
42 * \ingroup module_mdlib
45 #ifndef GMX_MDLIB_TESTS_SETTLETESTRUNNERS_H
46 #define GMX_MDLIB_TESTS_SETTLETESTRUNNERS_H
48 #include "settletestdata.h"
57 /*! \brief Apply SETTLE using CPU version of the algorithm
59 * Initializes SETTLE object, applies algorithm, destroys the object. The coordinates, velocities
60 * and virial are updated in the testData object.
62 * \param[in,out] testData An object, containing all the data structures needed by SETTLE.
63 * \param[in] pbc Periodic boundary setup.
64 * \param[in] updateVelocities If the velocities should be updated.
65 * \param[in] calcVirial If the virial should be computed.
66 * \param[in] testDescription Brief description that will be printed in case of test failure.
68 void applySettle(SettleTestData* testData,
70 bool updateVelocities,
72 const std::string& testDescription);
74 /*! \brief Apply SETTLE using GPU version of the algorithm
76 * Initializes SETTLE object, copied data to the GPU, applies algorithm, copies the data back,
77 * destroys the object. The coordinates, velocities and virial are updated in the testData object.
79 * \param[in,out] testData An object, containing all the data structures needed by SETTLE.
80 * \param[in] pbc Periodic boundary setup.
81 * \param[in] updateVelocities If the velocities should be updated.
82 * \param[in] calcVirial If the virial should be computed.
83 * \param[in] testDescription Brief description that will be printed in case of test failure.
85 void applySettleGpu(SettleTestData* testData,
87 bool updateVelocities,
89 const std::string& testDescription);
94 #endif // GMX_MDLIB_TESTS_SETTLETESTRUNNERS_H