Namespace for Host-callable CUDA functionality related to normal modes. More...

Functions
void	computeNormalCoordinates (const unsigned int chainLength, const unsigned int chainCount, const MPCParticlePositionType const positions, MPCParticlePositionType const normalModeCoordinates, const MPCParticlePositionType shift=0)
	Calculates all normal coordinates for a number of polymer chains stored contiguously in Device memory. More...

const std::vector< MPCParticlePositionType >	getAverageNormalCoordinateAutocorrelation (const unsigned int chainLength, const unsigned int chainCount, const MPCParticlePositionType const normalModes0, const MPCParticlePositionType const normalModesT)
	Computes the average normal mode coordinate autocorrelation functions. More...

Detailed Description

Namespace for Host-callable CUDA functionality related to normal modes.

See also: OpenMPCD::NormalMode

Function Documentation

◆ computeNormalCoordinates()

void OpenMPCD::CUDA::NormalMode::computeNormalCoordinates	(	const unsigned int	chainLength,
		const unsigned int	chainCount,
		const MPCParticlePositionType *const	positions,
		MPCParticlePositionType *const	normalModeCoordinates,
		const MPCParticlePositionType	shift = `0`
	)

Calculates all normal coordinates for a number of polymer chains stored contiguously in Device memory.

See also: OpenMPCD::NormalMode

Exceptions

OpenMPCD::InvalidArgumentException	If `OPENMPCD_DEBUG` is defined, throws if `chainLength == 0`.
OpenMPCD::NULLPointerException	If `OPENMPCD_DEBUG` is defined, throws if `normalModes0 == nullptr`.
OpenMPCD::NULLPointerException	If `OPENMPCD_DEBUG` is defined, throws if `normalModesT == nullptr`.

Parameters

[in]	chainLength	The number of particles in a chain, which must be greater than `0`.
[in]	chainCount	The number of chains present.
[in]	positions	The Device array of particle positions. It is assumed that first, the `x`, `y`, and `z` coordinates of the first chain's first particle are stored, followed by the first chain's second particle, and so forth, up to the first chain's last particle. After that, the second chain's particles follow in a similar fashion, and so forth.
[out]	normalModeCoordinates	A Device buffer that holds at least `3 * chainCount * (chainLength + 1)` elements, where the calculated normal mode coordinates will be saved. First, the normal mode coordinates of the first chain will be saved (starting with the `x`, `y`, and `z` coordinate of the normal mode `0`, followed by mode `1`, up to and including mode `N`), followed by the second chain, and so forth.
[in]	shift	The shift parameter \( S \).

◆ getAverageNormalCoordinateAutocorrelation()

const std::vector<MPCParticlePositionType> OpenMPCD::CUDA::NormalMode::getAverageNormalCoordinateAutocorrelation	(	const unsigned int	chainLength,
		const unsigned int	chainCount,
		const MPCParticlePositionType *const	normalModes0,
		const MPCParticlePositionType *const	normalModesT
	)

Computes the average normal mode coordinate autocorrelation functions.

With \( \vec{q}_i^k (t) \) being the normal mode coordinates for mode \( i \) of chain \( k \) at time \( t \), this returns, for each normal mode \( i \in \left[0, N\right] \) and with \( N_C \) being the number of chains in the fluid, the average \( N_C^{-1} \sum_{k=1}^{N_C} \vec{q}_i^k (0) \cdot \vec{q}_i^k (T) \), where \( \cdot \) denotes the inner product.

See also: OpenMPCD::NormalMode