src/gromacs/mdlib/tests/leapfrogtestdata.h

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  35 /*! \internal \file
  36  * \brief Tests for the Leap-Frog integrator
  37  *
  38  * \todo Add anisotropic Parrinello-Rahman and other pressure coupling schemes
  39  * \todo Add PBC handling test.
  40  * \todo Reference values tests.
  41  *
  42  * \author Artem Zhmurov <zhmurov@gmail.com>
  43  * \ingroup module_mdlib
  44  */
  45
  46 #ifndef GMX_MDLIB_TESTS_LEAPFROGTESTDATA_H
  47 #define GMX_MDLIB_TESTS_LEAPFROGTESTDATA_H
  48
  49 #include <vector>
  50
  51 #include "gromacs/gpu_utils/gpu_utils.h"
  52 #include "gromacs/math/vec.h"
  53 #include "gromacs/math/vectypes.h"
  54 #include "gromacs/mdlib/update.h"
  55 #include "gromacs/mdtypes/fcdata.h"
  56 #include "gromacs/mdtypes/group.h"
  57 #include "gromacs/mdtypes/inputrec.h"
  58 #include "gromacs/mdtypes/mdatom.h"
  59 #include "gromacs/mdtypes/state.h"
  60 #include "gromacs/utility/stringutil.h"
  61
  62 namespace gmx
  63 {
  64 namespace test
  65 {
  66
  67 /* \brief Declares the class to accumulate the data needed for the Leap-Frog integrator tests
  68  *
  69  */
  70 class LeapFrogTestData
  71 {
  72 public:
  73     //! Number of atoms in the system
  74     int numAtoms_;
  75     //! Integration timestep
  76     real timestep_;
  77
  78     //! Initial coordinates
  79     PaddedVector<RVec> x0_;
  80     //! Current coordinates
  81     PaddedVector<RVec> x_;
  82     //! Coordinates after integrator update
  83     PaddedVector<RVec> xPrime_;
  84     //! Initial velocities
  85     PaddedVector<RVec> v0_;
  86     //! Current velocities
  87     PaddedVector<RVec> v_;
  88     //! External forces
  89     PaddedVector<RVec> f_;
  90     //! Inverse masses of the particles
  91     PaddedVector<real> inverseMasses_;
  92     //! Inverse masses of the particles per dimension
  93     PaddedVector<RVec> inverseMassesPerDim_;
  94
  95     //! MD atoms structure in which inverse masses will be passed to the integrator
  96     t_mdatoms mdAtoms_;
  97     //! Input record (to get integrator type, temperature and pressure coupling)
  98     t_inputrec inputRecord_;
  99     //! System state
 100     t_state state_;
 101     //! Force calculation data
 102     t_fcdata forceCalculationData_;
 103     //! Kinetic energy data (to disable non-equilibrium MD integration)
 104     gmx_ekindata_t kineticEnergyData_;
 105     //! Update data
 106     std::unique_ptr<Update> update_;
 107
 108     //! Number of temperature coupling groups
 109     int numTCoupleGroups_;
 110
 111     //! If the pressure coupling is enabled
 112     bool doPressureCouple_;
 113     //! Period between pressure coupling steps
 114     float dtPressureCouple_;
 115     //! Matrix for Parrinello-Rahman velocity scaling
 116     matrix velocityScalingMatrix_;
 117
 118     /*! \brief Constructor.
 119      *
 120      * \param[in]  numAtoms          Number of atoms in the system
 121      * \param[in]  timestep          Integration timestep
 122      * \param[in]  v0                Initial velocity (same for all particles)
 123      * \param[in]  f0                External constant force, acting on all particles
 124      * \param[in]  numTCoupleGroups  Number of temperature coupling groups (zero for no temperature coupling)
 125      * \param[in]  nstpcouple        Number of steps between pressure coupling steps (zero for no pressure coupling)
 126      */
 127     LeapFrogTestData(int numAtoms, real timestep, const rvec v0, const rvec f0, int numTCoupleGroups, int nstpcouple);
 128
 129     ~LeapFrogTestData();
 130 };
 131
 132 } // namespace test
 133 } // namespace gmx
 134
 135 #endif // GMX_MDLIB_TESTS_LEAPFROGTESTDATA_H