MRMD 0.4.0
Multi Resolution Molecular Dynamics
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mrmd Namespace Reference

Namespaces

namespace  action
 
namespace  analysis
 
namespace  bin_op
 
namespace  communication
 
namespace  data
 
namespace  io
 
namespace  toSI
 
namespace  util
 
namespace  weighting_function
 

Concepts

concept  OneCoordinatePredicate
 Concept for predicates that take one coordinate as input, e.g.
 
concept  OnePositionPredicate
 Concept for predicates that take one position as input, e.g.
 
concept  TwoPositionsPredicate
 Concept for predicates that take two positions as input, e.g.
 

Typedefs

using idx_t = int64_t
 
using real_t = double
 
using Point3D = Kokkos::Array< real_t, 3 >
 
using Vector3D = Kokkos::Array< real_t, 3 >
 
using IndexView = Kokkos::View< idx_t * >
 
using IntView = Kokkos::View< idx_t * >
 
using IntScatterView = Kokkos::Experimental::ScatterView< idx_t * >
 
using PairView = Kokkos::View< idx_t *[2]>
 
using SingleView = Kokkos::View< real_t >
 
using SingleScatterView = Kokkos::Experimental::ScatterView< real_t >
 
using ScalarView = Kokkos::View< real_t * >
 
using ScalarScatterView = Kokkos::Experimental::ScatterView< real_t * >
 
using MultiView = Kokkos::View< real_t ** >
 
using MultiScatterView = Kokkos::Experimental::ScatterView< real_t ** >
 
using VectorView = Kokkos::View< real_t *[3]>
 
using VectorScatterView = Kokkos::Experimental::ScatterView< real_t *[3]>
 
using HostType = Kokkos::Device< Kokkos::DefaultHostExecutionSpace, Kokkos::DefaultHostExecutionSpace::memory_space >
 
using DeviceType = Kokkos::Device< Kokkos::DefaultExecutionSpace, Kokkos::DefaultExecutionSpace::memory_space >
 
using LinkedCellList = Cabana::LinkedCellList< typename DeviceType::memory_space >
 
using VerletList = Cabana::VerletList< Kokkos::DefaultExecutionSpace::memory_space, Cabana::HalfNeighborTag, Cabana::VerletLayout2D, Cabana::TeamOpTag >
 
using HalfVerletList = Cabana::VerletList< Kokkos::DefaultExecutionSpace::memory_space, Cabana::HalfNeighborTag, Cabana::VerletLayout2D, Cabana::TeamOpTag >
 
using FullVerletList = Cabana::VerletList< Kokkos::DefaultExecutionSpace::memory_space, Cabana::FullNeighborTag, Cabana::VerletLayout2D, Cabana::TeamOpTag >
 
using NeighborList = Cabana::NeighborList< HalfVerletList >
 
using HalfNeighborList = Cabana::NeighborList< HalfVerletList >
 
using FullNeighborList = Cabana::NeighborList< FullVerletList >
 

Enumerations

enum class  AXIS : idx_t { X = 0 , Y = 1 , Z = 2 }
 

Functions

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr unsigned int uint_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr uint8_t uint8_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr uint16_t uint16_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr uint32_t uint32_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr uint64_t uint64_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int int_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int8_t int8_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int16_t int16_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int32_t int32_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int64_t int64_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr idx_t idx_c (const T &val)
 
KOKKOS_INLINE_FUNCTION constexpr real_t operator""_r (const long double val)
 
KOKKOS_INLINE_FUNCTION constexpr real_t operator""_r (const unsigned long long val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr real_t real_c (T t)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr double double_c (const T &val)
 
template<typename T >
KOKKOS_INLINE_FUNCTION constexpr float float_c (const T &val)
 
template<typename FLOAT >
KOKKOS_INLINE_FUNCTION bool isFloatEqual (const FLOAT &lhs, const FLOAT &rhs, const FLOAT &epsilon=std::numeric_limits< FLOAT >::epsilon())
 
template<class Enum >
KOKKOS_INLINE_FUNCTION constexpr std::underlying_type_t< Enum > to_underlying (Enum e) noexcept
 
void initialize (int argc, char **argv)
 
void initialize ()
 
void finalize ()
 
void CHECK_MPI (const int &status)
 

Variables

static constexpr int DIMENSIONS = 3
 number of spatial dimensions
 
constexpr auto pi = std::numbers::pi_v<real_t>
 
constexpr auto inv_sqrtpi = std::numbers::inv_sqrtpi_v<real_t>
 

Typedef Documentation

◆ DeviceType

using mrmd::DeviceType = typedef Kokkos::Device<Kokkos::DefaultExecutionSpace, Kokkos::DefaultExecutionSpace::memory_space>

◆ FullNeighborList

using mrmd::FullNeighborList = typedef Cabana::NeighborList<FullVerletList>

◆ FullVerletList

using mrmd::FullVerletList = typedef Cabana::VerletList<Kokkos::DefaultExecutionSpace::memory_space, Cabana::FullNeighborTag, Cabana::VerletLayout2D, Cabana::TeamOpTag>

◆ HalfNeighborList

using mrmd::HalfNeighborList = typedef Cabana::NeighborList<HalfVerletList>

◆ HalfVerletList

using mrmd::HalfVerletList = typedef Cabana::VerletList<Kokkos::DefaultExecutionSpace::memory_space, Cabana::HalfNeighborTag, Cabana::VerletLayout2D, Cabana::TeamOpTag>

◆ HostType

using mrmd::HostType = typedef Kokkos::Device<Kokkos::DefaultHostExecutionSpace, Kokkos::DefaultHostExecutionSpace::memory_space>

◆ idx_t

using mrmd::idx_t = typedef int64_t

◆ IndexView

using mrmd::IndexView = typedef Kokkos::View<idx_t*>

◆ IntScatterView

using mrmd::IntScatterView = typedef Kokkos::Experimental::ScatterView<idx_t*>

◆ IntView

using mrmd::IntView = typedef Kokkos::View<idx_t*>

◆ LinkedCellList

using mrmd::LinkedCellList = typedef Cabana::LinkedCellList<typename DeviceType::memory_space>

◆ MultiScatterView

using mrmd::MultiScatterView = typedef Kokkos::Experimental::ScatterView<real_t**>

◆ MultiView

using mrmd::MultiView = typedef Kokkos::View<real_t**>

◆ NeighborList

using mrmd::NeighborList = typedef Cabana::NeighborList<HalfVerletList>

◆ PairView

using mrmd::PairView = typedef Kokkos::View<idx_t* [2]>

◆ Point3D

using mrmd::Point3D = typedef Kokkos::Array<real_t, 3>

◆ real_t

using mrmd::real_t = typedef double

◆ ScalarScatterView

using mrmd::ScalarScatterView = typedef Kokkos::Experimental::ScatterView<real_t*>

◆ ScalarView

using mrmd::ScalarView = typedef Kokkos::View<real_t*>

◆ SingleScatterView

using mrmd::SingleScatterView = typedef Kokkos::Experimental::ScatterView<real_t>

◆ SingleView

using mrmd::SingleView = typedef Kokkos::View<real_t>

◆ Vector3D

using mrmd::Vector3D = typedef Kokkos::Array<real_t, 3>

◆ VectorScatterView

using mrmd::VectorScatterView = typedef Kokkos::Experimental::ScatterView<real_t* [3]>

◆ VectorView

using mrmd::VectorView = typedef Kokkos::View<real_t* [3]>

◆ VerletList

using mrmd::VerletList = typedef Cabana::VerletList<Kokkos::DefaultExecutionSpace::memory_space, Cabana::HalfNeighborTag, Cabana::VerletLayout2D, Cabana::TeamOpTag>

Enumeration Type Documentation

◆ AXIS

enum class mrmd::AXIS : idx_t
strong
Enumerator
X 

index of the x coordinate in vector views

Y 

index of the y coordinate in vector views

Z 

index of the z coordinate in vector views

Function Documentation

◆ CHECK_MPI()

void mrmd::CHECK_MPI ( const int &  status)
inline

◆ double_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr double mrmd::double_c ( const T &  val)
constexpr

◆ finalize()

void mrmd::finalize ( )

◆ float_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr float mrmd::float_c ( const T &  val)
constexpr

◆ idx_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr idx_t mrmd::idx_c ( const T &  val)
constexpr

◆ initialize() [1/2]

void mrmd::initialize ( )

◆ initialize() [2/2]

void mrmd::initialize ( int  argc,
char **  argv 
)

◆ int16_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int16_t mrmd::int16_c ( const T &  val)
constexpr

◆ int32_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int32_t mrmd::int32_c ( const T &  val)
constexpr

◆ int64_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int64_t mrmd::int64_c ( const T &  val)
constexpr

◆ int8_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int8_t mrmd::int8_c ( const T &  val)
constexpr

◆ int_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr int mrmd::int_c ( const T &  val)
constexpr

◆ isFloatEqual()

template<typename FLOAT >
KOKKOS_INLINE_FUNCTION bool mrmd::isFloatEqual ( const FLOAT &  lhs,
const FLOAT &  rhs,
const FLOAT &  epsilon = std::numeric_limits<FLOAT>::epsilon() 
)

◆ operator""_r() [1/2]

KOKKOS_INLINE_FUNCTION constexpr real_t mrmd::operator""_r ( const long double  val)
constexpr

◆ operator""_r() [2/2]

KOKKOS_INLINE_FUNCTION constexpr real_t mrmd::operator""_r ( const unsigned long long  val)
constexpr

◆ real_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr real_t mrmd::real_c ( T  t)
constexpr

◆ to_underlying()

template<class Enum >
KOKKOS_INLINE_FUNCTION constexpr std::underlying_type_t< Enum > mrmd::to_underlying ( Enum  e)
constexprnoexcept

◆ uint16_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr uint16_t mrmd::uint16_c ( const T &  val)
constexpr

◆ uint32_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr uint32_t mrmd::uint32_c ( const T &  val)
constexpr

◆ uint64_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr uint64_t mrmd::uint64_c ( const T &  val)
constexpr

◆ uint8_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr uint8_t mrmd::uint8_c ( const T &  val)
constexpr

◆ uint_c()

template<typename T >
KOKKOS_INLINE_FUNCTION constexpr unsigned int mrmd::uint_c ( const T &  val)
constexpr

Variable Documentation

◆ DIMENSIONS

constexpr int mrmd::DIMENSIONS = 3
staticconstexpr

number of spatial dimensions

◆ inv_sqrtpi

constexpr auto mrmd::inv_sqrtpi = std::numbers::inv_sqrtpi_v<real_t>
constexpr

◆ pi

constexpr auto mrmd::pi = std::numbers::pi_v<real_t>
constexpr