OpenMPCD::NormalMode Namespace Reference

Namespace for functionality related to normal modes. More...

Functions
template<typename T >
const Vector3D< T >	computeNormalCoordinate (const unsigned int i, const Vector3D< T > *const vectors, const std::size_t N, const T shift=0)
	Calculates a normal coordinate. More...

Detailed Description

Namespace for functionality related to normal modes.

Given a number \( N \) of coordinate vectors \( \vec{r}_n \), \( n \in \left[ 1, N \right] \), the \( i \)-th normal coordinate \( \vec{q}_i \), with \( i \in \left[ 0, N \right] \), is defined as

\[ \vec{q}_i = \frac{1}{N} \sum_{n=1}^N \cos\left( \frac{ i \pi \left( n + S \right) }{N} \right) \vec{r}_n \]

where \( S \) is a shift parameter.

Function Documentation

computeNormalCoordinate()

template<typename T >

const Vector3D< T > OpenMPCD::NormalMode::computeNormalCoordinate	(	const unsigned int	i,
		const Vector3D< T > *const	vectors,
		const std::size_t	N,
		const T	shift = 0
	)

Calculates a normal coordinate.

See also

OpenMPCD::NormalMode

Exceptions

OpenMPCD::NULLPointerException	If OPENMPCD_DEBUG is defined, throws if vectors == nullptr.
OpenMPCD::InvalidArgumentException	If OPENMPCD_DEBUG is defined, throws if N == 0, or if i is out of range.

Template Parameters

T	The underlying floating-point data type.

Parameters

[in]	i	The index of the normal coordinate to compute, which must lie in the range [0, N].
[in]	vectors	The input vectors to use. Must be a non-nullptr pointer pointing to at least N instances.
[in]	N	The number of input coordinate vectors, which must not be 0.
[in]	shift	The shift parameter \( S \).

Definition at line 22 of file ImplementationDetails/NormalMode.hpp.