#include <DataStorage.hpp>

Public Types
enum	{ dslPosition = 1 , dslVelocity = 2 , dslForce = 4 , dslAmat = 8 , dslAngularMomentum = 16 , dslTorque = 32 , dslParticlePot = 64 , dslDensity = 128 , dslFunctional = 256 , dslFunctionalDerivative = 512 , dslDipole = 1024 , dslQuadrupole = 2048 , dslElectricField = 4096 , dslSkippedCharge = 8192 , dslFlucQPosition = 16384 , dslFlucQVelocity = 32768 , dslFlucQForce = 65536 , dslSitePotential = 131072 }

Public Member Functions
	DataStorage (std::size_t size, int storageLayout=0)

std::size_t	getSize ()
	return the size of this DataStorage.

void	resize (std::size_t newSize)
	Changes the size of this DataStorage.

void	reserve (std::size_t size)
	Reallocates memory manually.

void	copy (int source, std::size_t num, std::size_t target)
	Copies data inside DataStorage class.

int	getStorageLayout ()
	Returns the storage layout

void	setStorageLayout (int layout)
	Sets the storage layout

RealType *	getArrayPointer (int whichArray)
	Returns the pointer of internal array.

Static Public Member Functions
static std::size_t	getBytesPerStuntDouble (int layout)
	electrostatic site potentials

Public Attributes
vector< Vector3d >	position

vector< Vector3d >	velocity
	position array

vector< Vector3d >	force
	velocity array

vector< RotMat3x3d >	aMat
	force array

vector< Vector3d >	angularMomentum
	rotation matrix array

vector< Vector3d >	torque
	angular momentum array (body-fixed)

vector< RealType >	particlePot
	torque array

vector< RealType >	density
	particle potential arrray

vector< RealType >	functional
	electron density

vector< RealType >	functionalDerivative
	density functional

vector< Vector3d >	dipole
	derivative of functional

vector< Mat3x3d >	quadrupole
	space-frame dipole vector

vector< Vector3d >	electricField
	space-frame quadrupole tensor

vector< RealType >	skippedCharge
	local electric field

vector< RealType >	flucQPos
	charge skipped during normal pairwise calculation

vector< RealType >	flucQVel
	fluctuating charges

vector< RealType >	flucQFrc
	fluctuating charge velocities

vector< RealType >	sitePotential
	fluctuating charge forces

Detailed Description

Warning: do not try to insert element into (or ease element from) private member data of DataStorage directly.

Todo: DataStorage may need refactoring. Every vector can inherit from the same base class which will make it easy to maintain

Definition at line 69 of file DataStorage.hpp.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Definition at line 71 of file DataStorage.hpp.

Constructor & Destructor Documentation

◆ DataStorage() [1/2]

OpenMD::DataStorage::DataStorage ( )

Definition at line 56 of file DataStorage.cpp.

◆ DataStorage() [2/2]

OpenMD::DataStorage::DataStorage	(	std::size_t	size,
		int	storageLayout = 0 )

Definition at line 58 of file DataStorage.cpp.

Member Function Documentation

◆ copy()

void OpenMD::DataStorage::copy	(	int	source,
		std::size_t	num,
		std::size_t	target )

Copies data inside DataStorage class.

Copy function actually calls copy for every vector in DataStorage class. One Precondition of copy is that target is not within the range [source, soruce + num]

Parameters

source
num	number of element to be moved
target

Definition at line 255 of file DataStorage.cpp.

◆ getArrayPointer()

RealType * OpenMD::DataStorage::getArrayPointer ( int whichArray )

Returns the pointer of internal array.

Definition at line 335 of file DataStorage.cpp.

◆ getBytesPerStuntDouble()

std::size_t OpenMD::DataStorage::getBytesPerStuntDouble ( int layout )

static

electrostatic site potentials

Definition at line 456 of file DataStorage.cpp.

◆ getSize()

std::size_t OpenMD::DataStorage::getSize ( )

return the size of this DataStorage.

Definition at line 63 of file DataStorage.cpp.

◆ getStorageLayout()

int OpenMD::DataStorage::getStorageLayout ( )

Returns the storage layout

Definition at line 328 of file DataStorage.cpp.

◆ reserve()

void OpenMD::DataStorage::reserve ( std::size_t size )

Reallocates memory manually.

The main reason for using reserve() is efficiency if you know the capacity to which your vector must eventually grow, then it is usually more efficient to allocate that memory all at once.

Definition at line 215 of file DataStorage.cpp.

◆ resize()

void OpenMD::DataStorage::resize ( std::size_t newSize )

Changes the size of this DataStorage.

Parameters

newSize new size of this DataStorage

Definition at line 159 of file DataStorage.cpp.

Referenced by OpenMD::ForceMatrixDecomposition::distributeInitialData().

◆ setStorageLayout()

void OpenMD::DataStorage::setStorageLayout ( int layout )

Sets the storage layout

Definition at line 330 of file DataStorage.cpp.

Referenced by OpenMD::ForceMatrixDecomposition::distributeInitialData().

Member Data Documentation

◆ aMat

vector<RotMat3x3d> OpenMD::DataStorage::aMat

force array

Definition at line 132 of file DataStorage.hpp.

◆ angularMomentum

vector<Vector3d> OpenMD::DataStorage::angularMomentum

rotation matrix array

Definition at line 133 of file DataStorage.hpp.

◆ density

vector<RealType> OpenMD::DataStorage::density

particle potential arrray

Definition at line 136 of file DataStorage.hpp.

◆ dipole

vector<Vector3d> OpenMD::DataStorage::dipole

derivative of functional

Definition at line 139 of file DataStorage.hpp.

◆ electricField

vector<Vector3d> OpenMD::DataStorage::electricField

space-frame quadrupole tensor

Definition at line 141 of file DataStorage.hpp.

◆ flucQFrc

vector<RealType> OpenMD::DataStorage::flucQFrc

fluctuating charge velocities

Definition at line 146 of file DataStorage.hpp.

◆ flucQPos

vector<RealType> OpenMD::DataStorage::flucQPos

charge skipped during normal pairwise calculation

Definition at line 144 of file DataStorage.hpp.

◆ flucQVel

vector<RealType> OpenMD::DataStorage::flucQVel

fluctuating charges

Definition at line 145 of file DataStorage.hpp.

◆ force

vector<Vector3d> OpenMD::DataStorage::force

velocity array

Definition at line 131 of file DataStorage.hpp.

◆ functional

vector<RealType> OpenMD::DataStorage::functional

electron density

Definition at line 137 of file DataStorage.hpp.

◆ functionalDerivative

vector<RealType> OpenMD::DataStorage::functionalDerivative

density functional

Definition at line 138 of file DataStorage.hpp.

◆ particlePot

vector<RealType> OpenMD::DataStorage::particlePot

torque array

Definition at line 135 of file DataStorage.hpp.

◆ position

vector<Vector3d> OpenMD::DataStorage::position

Definition at line 129 of file DataStorage.hpp.

◆ quadrupole

vector<Mat3x3d> OpenMD::DataStorage::quadrupole

space-frame dipole vector

Definition at line 140 of file DataStorage.hpp.

◆ sitePotential

vector<RealType> OpenMD::DataStorage::sitePotential

fluctuating charge forces

Definition at line 147 of file DataStorage.hpp.

◆ skippedCharge

vector<RealType> OpenMD::DataStorage::skippedCharge

local electric field

Definition at line 143 of file DataStorage.hpp.

◆ torque

vector<Vector3d> OpenMD::DataStorage::torque

angular momentum array (body-fixed)

Definition at line 134 of file DataStorage.hpp.

◆ velocity

vector<Vector3d> OpenMD::DataStorage::velocity

position array

Definition at line 130 of file DataStorage.hpp.

The documentation for this class was generated from the following files:

brains/DataStorage.hpp
brains/DataStorage.cpp

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes