mrmd::analysis Namespace Reference

Classes
class	CountingPlane
	Counts particles that cross a defined plane between two time steps. More...
class	MeanSquareDisplacement

Functions
data::MultiHistogram	getAxialDensityProfile (const idx_t numAtoms, const data::Atoms::pos_t &positions, const data::Atoms::type_t &types, const int64_t numTypes, const real_t min, const real_t max, const int64_t numBins, const AXIS axis)
	Calculate a discretized density profile along the x axis.
real_t	getFluctuation (const data::MultiHistogram &hist, const real_t &reference, const idx_t &specimen)
real_t	getKineticEnergy (data::Atoms &atoms)
real_t	getMeanKineticEnergy (data::Atoms &atoms)
real_t	getPressure (data::Atoms &atoms, const data::Subdomain &subdomain)
Vector3D	getSystemMomentum (data::Atoms &atoms)

Function Documentation

getAxialDensityProfile()

data::MultiHistogram mrmd::analysis::getAxialDensityProfile	(	const idx_t	numAtoms,
		const data::Atoms::pos_t &	positions,
		const data::Atoms::type_t &	types,
		const int64_t	numTypes,
		const real_t	min,
		const real_t	max,
		const int64_t	numBins,
		const AXIS	axis
	)

Calculate a discretized density profile along the x axis.

Out-of-bounds values are discarded.

getFluctuation()

real_t mrmd::analysis::getFluctuation	(	const data::MultiHistogram &	hist,
		const real_t &	reference,
		const idx_t &	specimen
	)

getKineticEnergy()

real_t mrmd::analysis::getKineticEnergy

(

data::Atoms &

atoms

)

Returns

total kinetic energy of all local atoms

getMeanKineticEnergy()

real_t mrmd::analysis::getMeanKineticEnergy

(

data::Atoms &

atoms

)

Returns

average kinetic energy per local atom

getPressure()

real_t mrmd::analysis::getPressure	(	data::Atoms &	atoms,
		const data::Subdomain &	subdomain
	)

getSystemMomentum()

Vector3D mrmd::analysis::getSystemMomentum

(

data::Atoms &

atoms

)