PLMD::tiledBodyCenteredCubic Struct Reference

This BCC is contained in a "standard" FCC box. More...

Inheritance diagram for PLMD::tiledBodyCenteredCubic:

Public Member Functions
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.
void	frame (View< Vector > posToUpdate, View< double, 9 > box, unsigned, Random &rng) override
	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 >	decorateAtomDistribution (std::unique_ptr< AtomDistribution > &&ad, std::string_view decoratorsDistr)
static std::unique_ptr< AtomDistribution >	getAtomDistribution (std::string_view atomicDistr)
static std::vector< documentation >	getDecoratorsDocumentation ()
static std::vector< std::string >	getDecoratorsList ()
static std::vector< documentation >	getDistributionDocumentation ()
static std::vector< std::string >	getDistributionList ()

Static Public Attributes
static constexpr auto	doc ="Body Centered Cubic"
static constexpr auto	id ="bcc"

Detailed Description

This BCC is contained in a "standard" FCC box.

Member Function Documentation

decorateAtomDistribution()

std::unique_ptr< AtomDistribution > PLMD::AtomDistribution::decorateAtomDistribution ( std::unique_ptr< AtomDistribution > && ad, std::string_view decoratorsDistr )

staticinherited

frame() [1/2]

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

inherited

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

frame() [2/2]

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

inlineoverridevirtual

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

Implements PLMD::AtomDistribution.

getAtomDistribution()

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

staticinherited

getDecoratorsDocumentation()

std::vector< AtomDistribution::documentation > PLMD::AtomDistribution::getDecoratorsDocumentation ( )

staticinherited

getDecoratorsList()

std::vector< std::string > PLMD::AtomDistribution::getDecoratorsList ( )

staticinherited

getDistributionDocumentation()

std::vector< AtomDistribution::documentation > PLMD::AtomDistribution::getDistributionDocumentation ( )

staticinherited

getDistributionList()

std::vector< std::string > PLMD::AtomDistribution::getDistributionList ( )

staticinherited

overrideNat()

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

inlinevirtualinherited

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::fixedTrajectory, PLMD::forceBoxTrajectory, PLMD::repliedTrajectory, PLMD::scaledTrajectory, and PLMD::wiggleTrajectory.

Member Data Documentation

doc

auto PLMD::tiledBodyCenteredCubic::doc ="Body Centered Cubic"

staticconstexpr

id

auto PLMD::tiledBodyCenteredCubic::id ="bcc"

staticconstexpr

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

• tools/AtomDistribution.cpp