tested in regtest/tools/rt-make-AtomicDistribution Acts as a template for any distribution More...

#include <AtomDistribution.h>

Inheritance diagram for PLMD::AtomDistribution:

[legend]

Public Member Functions
virtual	~AtomDistribution () noexcept

void	frame (std::vector< Vector > &posToUpdate, std::vector< double > &box, unsigned step, Random &rng)
	Update the input vectors with the position and the box of the frame.

virtual void	frame (View< Vector > posToUpdate, View< double, 9 > box, unsigned step, Random &rng)=0
	Update the input vectors with the position and the box of the frame.

virtual bool	overrideNat (unsigned &)
	If necessary changes the number of atoms, returns true if that number has been changed.

Static Public Member Functions
static std::unique_ptr< AtomDistribution >	getAtomDistribution (std::string_view atomicDistr)

Detailed Description

tested in regtest/tools/rt-make-AtomicDistribution Acts as a template for any distribution

Constructor & Destructor Documentation

◆ ~AtomDistribution()

virtual PLMD::AtomDistribution::~AtomDistribution ( )

inlinevirtualnoexcept

Member Function Documentation

◆ frame() [1/2]

void PLMD::AtomDistribution::frame	(	std::vector< Vector > &	posToUpdate,
		std::vector< double > &	box,
		unsigned	step,
		Random &	rng )

Update the input vectors with the position and the box of the frame.

◆ frame() [2/2]

virtual void PLMD::AtomDistribution::frame	(	View< Vector >	posToUpdate,
		View< double, 9 >	box,
		unsigned	step,
		Random &	rng )

pure virtual

Update the input vectors with the position and the box of the frame.

Implemented in PLMD::fileTraj, PLMD::repliedTrajectory, PLMD::scaledTrajectory, PLMD::theLine, PLMD::tiledSimpleCubic, PLMD::twoGlobs, PLMD::uniformCube, and PLMD::uniformSphere.

◆ getAtomDistribution()

std::unique_ptr< AtomDistribution > PLMD::AtomDistribution::getAtomDistribution ( std::string_view atomicDistr )

static

◆ overrideNat()

virtual bool PLMD::AtomDistribution::overrideNat ( unsigned & )

inlinevirtual

If necessary changes the number of atoms, returns true if that number has been changed.

This is used principally in the benchmark. All the atoms distributions usually acts all the atoms passed by the vector of positions, so this does not change the input

But the "reading file" ones will only work if the number of atoms is the same of the one in the file, so this set the input to that number

And in case of the ones that replicate the trajectory this multiplies the input by the number of replicated "systems" this this is needed to inform benchmark that if you asked for replicating N atoms X*Y*Z times it will need an array of N*X*Y*Z atoms Outside of the specific usecase of the benchmark this is less important, because replicate will generate the inner trjectory on a limited number of atoms and the it will replicate it

Reimplemented in PLMD::fileTraj, PLMD::repliedTrajectory, and PLMD::scaledTrajectory.

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

tools/AtomDistribution.h
tools/AtomDistribution.cpp

Public Member Functions

Static Public Member Functions