#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 72 of file DataStorage.hpp.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Definition at line 74 of file DataStorage.hpp.

Constructor & Destructor Documentation

◆ DataStorage() [1/2]

OpenMD::DataStorage::DataStorage ( )

Definition at line 59 of file DataStorage.cpp.

◆ DataStorage() [2/2]

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

Definition at line 61 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 258 of file DataStorage.cpp.

References aMat, angularMomentum, copy(), density, dipole, electricField, flucQFrc, flucQPos, flucQVel, force, functional, functionalDerivative, particlePot, quadrupole, sitePotential, skippedCharge, torque, and velocity.

Referenced by copy().

◆ getArrayPointer()

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

Returns the pointer of internal array.

Definition at line 338 of file DataStorage.cpp.

References aMat, angularMomentum, density, dipole, electricField, flucQFrc, flucQPos, flucQVel, force, functional, functionalDerivative, getArrayPointer(), particlePot, quadrupole, sitePotential, skippedCharge, torque, and velocity.

Referenced by getArrayPointer().

◆ getBytesPerStuntDouble()

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

static

electrostatic site potentials

Definition at line 459 of file DataStorage.cpp.

References getBytesPerStuntDouble().

Referenced by getBytesPerStuntDouble().

◆ getSize()

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

return the size of this DataStorage.

Definition at line 66 of file DataStorage.cpp.

References aMat, angularMomentum, density, dipole, electricField, flucQFrc, flucQPos, flucQVel, force, functional, functionalDerivative, getSize(), particlePot, quadrupole, sitePotential, skippedCharge, torque, and velocity.

Referenced by getSize().

◆ getStorageLayout()

int OpenMD::DataStorage::getStorageLayout ( )

Returns the storage layout.

Definition at line 331 of file DataStorage.cpp.

References getStorageLayout().

Referenced by getStorageLayout().

◆ 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 218 of file DataStorage.cpp.

References aMat, angularMomentum, density, dipole, electricField, flucQFrc, flucQPos, flucQVel, force, functional, functionalDerivative, particlePot, quadrupole, reserve(), sitePotential, skippedCharge, torque, and velocity.