mrmd::analysis::MeanSquareDisplacement Class Reference

#include <analysis/MeanSquareDisplacement.hpp>

Public Member Functions
void	reset (data::Atoms &atoms)
	Store current positions as a starting point.
void	reset (data::Molecules &molecules)
real_t	calc (data::Atoms &atoms, const data::Subdomain &subdomain)
	Compare current positions against the starting point.
real_t	calc (data::Molecules &molecules, const data::Subdomain &subdomain)
	MeanSquareDisplacement ()

Constructor & Destructor Documentation

MeanSquareDisplacement()

mrmd::analysis::MeanSquareDisplacement::MeanSquareDisplacement ( )

inline

Member Function Documentation

calc() [1/2]

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

Compare current positions against the starting point.

Returns

mean squre displacement

calc() [2/2]

real_t mrmd::analysis::MeanSquareDisplacement::calc	(	data::Molecules &	molecules,
		const data::Subdomain &	subdomain
	)

reset() [1/2]

void mrmd::analysis::MeanSquareDisplacement::reset

(

data::Atoms &

atoms

)

Store current positions as a starting point.

reset() [2/2]

void mrmd::analysis::MeanSquareDisplacement::reset

(

data::Molecules &

molecules

)

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

• mrmd/analysis/MeanSquareDisplacement.hpp
• mrmd/analysis/MeanSquareDisplacement.cpp