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36 * \brief Tests for the Leap-Frog integrator
38 * \todo Add anisotropic Parrinello-Rahman and other pressure coupling schemes
39 * \todo Add PBC handling test.
40 * \todo Reference values tests.
42 * \author Artem Zhmurov <zhmurov@gmail.com>
43 * \ingroup module_mdlib
46 #ifndef GMX_MDLIB_TESTS_LEAPFROGTESTDATA_H
47 #define GMX_MDLIB_TESTS_LEAPFROGTESTDATA_H
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"
67 /* \brief Declares the class to accumulate the data needed for the Leap-Frog integrator tests
70 class LeapFrogTestData
73 //! Number of atoms in the system
75 //! Integration timestep
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_
;
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_
;
95 //! MD atoms structure in which inverse masses will be passed to the integrator
97 //! Input record (to get integrator type, temperature and pressure coupling)
98 t_inputrec inputRecord_
;
101 //! Force calculation data
102 t_fcdata forceCalculationData_
;
103 //! Kinetic energy data (to disable non-equilibrium MD integration)
104 gmx_ekindata_t kineticEnergyData_
;
106 std::unique_ptr
<Update
> update_
;
108 //! Number of temperature coupling groups
109 int numTCoupleGroups_
;
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_
;
118 /*! \brief Constructor.
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)
127 LeapFrogTestData(int numAtoms
, real timestep
, const rvec v0
, const rvec f0
, int numTCoupleGroups
, int nstpcouple
);
135 #endif // GMX_MDLIB_TESTS_LEAPFROGTESTDATA_H