Base class for all the input Actions. More...

#include <Action.h>

Inheritance diagram for PLMD::Action:

[legend]

Public Types
typedef std::vector< Action * >	Dependencies

Public Member Functions
	Action (const ActionOptions &)
	Standard constructor from ActionOptions.

virtual	~Action ()
	Destructor.

virtual void	activate ()
	Set action to active.

void	addDependency (Action *)
	Specify that this Action depends on another one.

virtual void	apply ()=0
	Apply an Action.

virtual void	beforeUpdate ()
	Before Update.

virtual void	calculate ()=0
	Calculate an Action.

void	calculateFromPDB (const PDB &)
	Calculate the action given a pdb file as input.

virtual void	calculateNumericalDerivatives (ActionWithValue *a=NULL)
	Perform calculation using numerical derivatives N.B.

virtual ActionAtomistic *	castToActionAtomistic () noexcept

virtual ActionForInterface *	castToActionForInterface () noexcept

virtual ActionShortcut *	castToActionShortcut () noexcept

virtual ActionToGetData *	castToActionToGetData () noexcept

virtual ActionToPutData *	castToActionToPutData () noexcept

virtual ActionWithArguments *	castToActionWithArguments () noexcept

virtual ActionWithValue *	castToActionWithValue () noexcept
	Specialized casts, to make PlumedMain run faster.

virtual ActionWithVirtualAtom *	castToActionWithVirtualAtom () noexcept

virtual DomainDecomposition *	castToDomainDecomposition () noexcept

virtual PbcAction *	castToPbcAction () noexcept

bool	checkForDependency (Action *)
	Check that this action does not depend on the action in the argument.

virtual bool	checkNeedsGradients () const
	Check if the action needs gradient.

virtual bool	checkNumericalDerivatives () const
	Check if numerical derivatives should be performed.

void	checkRead ()
	Check if Action was properly read.

bool	checkUpdate () const
	Check if action should be updated.

std::string	cite (const std::string &s)
	Cite a paper see PlumedMain::cite.

void	clearDependencies ()
	Clear the dependence list for this Action.

virtual void	clearOptions ()

virtual void	deactivate ()
	Set action to inactive.

void	error (const std::string &msg) const
	Crash calculation and print documentation.

void	exit (int c=0)
	Exit with error code c.

int	fclose (FILE *fp)
	Closes a file opened with Action::fclose().

void	fflush ()
	Tell to the Action to flush open files.

FILE *	fopen (const char path, const char mode)
	Opens a file.

bool	getCPT () const
	Return true if we are doing at a checkpoint step.

std::string	getDefaultString () const
	Get the defaults.

const Dependencies &	getDependencies () const
	Return dependencies.

bool	getExchangeStep () const
	Check if we are on an exchange step.

double	getkBT ()
	Get the value of kBT by either reading the TEMP keyword and multiplying the temperature by Boltzmann's constant or get it fro the MD code.

std::string	getKeyword (const std::string &key)
	Just read one of the keywords and return the whole thing as a string.

const std::string &	getLabel () const
	Returns the label.

const std::string &	getName () const
	Returns the name.

int	getNumberOfReplicas () const
	Number of replicas in a multi-replica simulation (1 otherwise), and the index of this replica.

int	getReplicaIndex () const

bool	getRestart () const
	Return true if we are doing a restart.

long long int	getStep () const
	Return the present timestep.

double	getTime () const
	Return the present time.

double	getTimeStep () const
	Return the timestep.

bool	isActive () const
	Check if action is active.

bool	isOptionOn (const std::string &s) const
	Check if an option is on.

virtual void	lockRequests ()

template<class T>
void	parse (const std::string &key, T &t)
	Parse one keyword as generic type.

void	parseFlag (const std::string &key, bool &t)
	Parse one keyword as boolean flag.

template<class T>
bool	parseNumbered (const std::string &key, const int no, T &t)
	Parse one numbered keyword as generic type.

template<class T>
bool	parseNumberedVector (const std::string &key, const int no, std::vector< T > &t)
	Parse a vector with a number.

template<class T>
void	parseVector (const std::string &key, std::vector< T > &t)
	Parse one keyword as std::vector.

virtual void	prepare ()
	Prepare an Action for calculation This can be used by Action if they need some special preparation before calculation.

virtual void	readAtomsFromPDB (const PDB &)
	This is overwritten in ActionAtomistic so that we can read the atoms from the pdb input file rather than taking them from the MD code.

void	resetStoredTimestep ()
	Set the timestep that is stored in the action to the correct value.

virtual void	runFinalJobs ()
	RunFinalJobs This method is called once at the very end of the calculation.

virtual void	setOption (const std::string &s)

void	setupConstantValues (const bool &have_atoms)
	This calculates any values that are constant and ensures that we don't calculate these actions on every timestep.

virtual void	unlockRequests ()

virtual void	update ()
	Update.

void	warning (const std::string &msg)
	Issue a warning.

virtual std::string	writeInGraph () const
	Get the info on what to calculate.

Static Public Member Functions
static void	registerKeywords (Keywords &keys)
	Register all the relevant keywords for the action.

Public Attributes
Communicator &	comm
	Communicator of this replica: all the MPI processes running this PLUMED instance (set by the MD code with setMPIComm).

std::set< FILE * >	files

const Keywords &	keywords

Log &	log
	Reference to the log stream.

Communicator &	multi_sim_comm
	Communicator between replicas, in multiple-replica simulations.

PlumedMain &	plumed
	Reference to main plumed object.

Protected Member Functions
double	getKBoltzmann () const
	Get the value of Boltzmann's constant.

const Units &	getUnits () const
	Get the units that we are operating in.

bool	usingNaturalUnits () const
	Are we using natural units.

Private Types
using	KeyMap = TokenizedLine

Private Member Functions
	Action (const Action &a)=delete
	Copy constructor is deleted.

Action &	operator= (const Action &a)=delete
	Assignment operator is deleted.

Private Attributes
std::string	actionLabel
	Label of the Action, as set with LABEL= in the plumed.dat file.

const std::string	actionName
	Name of the directive in the plumed.dat file.

std::set< std::string >	actionOptions
	Option that you might have enabled.

bool	active
	Switch to activate Action on this step.

Dependencies	after
	Actions on which this Action depends.

std::string	defaults
	The set of default arguments that we are using.

bool	doCheckPoint

KeyMap	linemap
	Directive line.

bool	never_activate

int	replica_index

bool	restart

double	timestep
	Save the timestep here.

double	update_from
	Update only after this time.

double	update_until
	Update only until this time.

Friends
class	ActionShortcut

Detailed Description

Base class for all the input Actions.

The input Actions are more or less corresponding to the directives in the plumed.dat file and are applied in order at each time-step.

Member Typedef Documentation

◆ Dependencies

typedef std::vector<Action*> PLMD::Action::Dependencies

◆ KeyMap

using PLMD::Action::KeyMap = TokenizedLine

private

Constructor & Destructor Documentation

◆ Action() [1/2]

PLMD::Action::Action ( const ActionOptions & ao )

explicit

Standard constructor from ActionOptions.

◆ ~Action()

PLMD::Action::~Action ( )

virtual

Destructor.

◆ Action() [2/2]

PLMD::Action::Action ( const Action & a )

privatedelete

Copy constructor is deleted.

Member Function Documentation

◆ activate()

void PLMD::Action::activate ( )

virtual

Set action to active.

◆ addDependency()

void PLMD::Action::addDependency ( Action * action )

Specify that this Action depends on another one.

◆ apply()

virtual void PLMD::Action::apply ( )

pure virtual

Apply an Action.

This method is called one time per step. The set of all Actions is applied in backward order.

Implemented in PLMD::ActionAnyorder, PLMD::ActionSetup, PLMD::ActionShortcut, PLMD::ActionToGetData, PLMD::ActionToPutData, PLMD::ActionWithVector, PLMD::ActionWithVirtualAtom, PLMD::bias::Bias, PLMD::bias::ReweightBase, PLMD::clusters::ClusterDistribution, PLMD::clusters::ClusteringBase, PLMD::clusters::ClusterWeights, PLMD::Colvar, PLMD::colvar::Colvar, PLMD::colvar::Energy, PLMD::colvar::RMSDVector, PLMD::colvar::SelectMassCharge, PLMD::contour::DistanceFromContourBase, PLMD::contour::DumpContour, PLMD::dimred::ArrangePoints, PLMD::dimred::ProjectPoints, PLMD::DomainDecomposition, PLMD::function::Function, PLMD::function::FunctionWithSingleArgument< T >, PLMD::function::FunctionWithSingleArgument< Highest >, PLMD::function::FunctionWithSingleArgument< Highest >, PLMD::function::FunctionWithSingleArgument< Moments >, PLMD::function::FunctionWithSingleArgument< Moments >, PLMD::function::SortWithSingleArgument, PLMD::function::Sum, PLMD::generic::Accumulate, PLMD::generic::Collect, PLMD::generic::Committor, PLMD::generic::Constant, PLMD::generic::CreateMask, PLMD::generic::Debug, PLMD::generic::DumpAtoms, PLMD::generic::DumpDerivatives, PLMD::generic::DumpForces, PLMD::generic::DumpMassCharge, PLMD::generic::DumpPDB, PLMD::generic::DumpProjections, PLMD::generic::DumpVector, PLMD::generic::EffectiveEnergyDrift, PLMD::generic::EndPlumed, PLMD::generic::FitToTemplate, PLMD::generic::Flush, PLMD::generic::GatherReplicas, PLMD::generic::Include, PLMD::generic::Plumed, PLMD::generic::Print, PLMD::generic::PrintNDX, PLMD::generic::RandomExchanges, PLMD::generic::Read, PLMD::generic::ResetCell, PLMD::generic::Time, PLMD::generic::UpdateIf, PLMD::generic::WholeMolecules, PLMD::generic::WrapAround, PLMD::GenericMolInfo, PLMD::gridtools::DumpGrid, PLMD::gridtools::FindGridOptimum, PLMD::gridtools::GetGridVolumeElement, PLMD::Group, PLMD::isdb::EMMI, PLMD::isdb::MetainferenceBase, PLMD::isdb::Selector, PLMD::landmarks::FarthestPointSampling, PLMD::mapping::PathDisplacements, PLMD::mapping::PathReparameterization, PLMD::matrixtools::InvertMatrix, PLMD::matrixtools::MatrixOperationBase, PLMD::matrixtools::TransposeMatrix, PLMD::metatomic::MetatomicPlumedAction, PLMD::opes::ExpansionCVs, PLMD::sasa::Colvar, PLMD::valtools::Concatenate, PLMD::valtools::Flatten, PLMD::valtools::SelectWithMask, PLMD::valtools::VStack, PLMD::vatom::ActionWithVirtualAtom, PLMD::vatom::ArgsToVatom, PLMD::ves::BasisFunctions, PLMD::ves::Optimizer, PLMD::ves::OutputBasisFunctions, PLMD::ves::OutputFesBias, PLMD::ves::OutputTargetDistribution, PLMD::ves::TargetDistribution, and PLMD::wham::Wham.

◆ beforeUpdate()

virtual void PLMD::Action::beforeUpdate ( )

inlinevirtual

Before Update.

This is a special method that is called just before the update() method. It can be used by actions that want to do something irrespectively of the fact that update() is active or not. In other words, this is always called, even when action is not active.

Reimplemented in PLMD::generic::UpdateIf.

◆ calculate()

virtual void PLMD::Action::calculate ( )

pure virtual

Calculate an Action.

This method is called one or more times per step. The set of all Actions is calculated in forward order.

◆ calculateFromPDB()

void PLMD::Action::calculateFromPDB ( const PDB & pdb )

Calculate the action given a pdb file as input.

This is used to initialize things like distance from a point in CV map space given a pdb as an input file

◆ calculateNumericalDerivatives()

void PLMD::Action::calculateNumericalDerivatives ( ActionWithValue * a = NULL )

virtual

Perform calculation using numerical derivatives N.B.

only pass an ActionWithValue to this routine if you know exactly what you are doing.

Reimplemented in PLMD::ActionAtomistic, PLMD::ActionWithArguments, PLMD::ActionWithVector, PLMD::contour::DistanceFromContourBase, PLMD::generic::DumpAtoms, PLMD::generic::PrintNDX, PLMD::isdb::EMMI, and PLMD::isdb::MetainferenceBase.

◆ castToActionAtomistic()

virtual ActionAtomistic * PLMD::Action::castToActionAtomistic ( )

inlinevirtualnoexcept

Reimplemented in PLMD::ActionAtomistic.

◆ castToActionForInterface()

virtual ActionForInterface * PLMD::Action::castToActionForInterface ( )

inlinevirtualnoexcept

Reimplemented in PLMD::ActionForInterface.

◆ castToActionShortcut()

virtual ActionShortcut * PLMD::Action::castToActionShortcut ( )

inlinevirtualnoexcept

Reimplemented in PLMD::ActionShortcut.

◆ castToActionToGetData()

virtual ActionToGetData * PLMD::Action::castToActionToGetData ( )

inlinevirtualnoexcept

Reimplemented in PLMD::ActionToGetData.

◆ castToActionToPutData()

virtual ActionToPutData * PLMD::Action::castToActionToPutData ( )

inlinevirtualnoexcept

Reimplemented in PLMD::ActionToPutData.

◆ castToActionWithArguments()

virtual ActionWithArguments * PLMD::Action::castToActionWithArguments ( )

inlinevirtualnoexcept

Reimplemented in PLMD::ActionWithArguments.

◆ castToActionWithValue()

virtual ActionWithValue * PLMD::Action::castToActionWithValue ( )

inlinevirtualnoexcept

Specialized casts, to make PlumedMain run faster.

Reimplemented in PLMD::ActionWithValue.

◆ castToActionWithVirtualAtom()

virtual ActionWithVirtualAtom * PLMD::Action::castToActionWithVirtualAtom ( )

inlinevirtualnoexcept

Reimplemented in PLMD::ActionWithVirtualAtom, and PLMD::vatom::ActionWithVirtualAtom.

◆ castToDomainDecomposition()

virtual DomainDecomposition * PLMD::Action::castToDomainDecomposition ( )

inlinevirtualnoexcept

Reimplemented in PLMD::DomainDecomposition.

◆ castToPbcAction()

virtual PbcAction * PLMD::Action::castToPbcAction ( )

inlinevirtualnoexcept

Reimplemented in PLMD::PbcAction.

◆ checkForDependency()

bool PLMD::Action::checkForDependency ( Action * action )

Check that this action does not depend on the action in the argument.

◆ checkNeedsGradients()

virtual bool PLMD::Action::checkNeedsGradients ( ) const

inlinevirtual

Check if the action needs gradient.

Reimplemented in PLMD::bias::MetaD, PLMD::bias::PBMetaD, and PLMD::generic::DumpProjections.

◆ checkNumericalDerivatives()

virtual bool PLMD::Action::checkNumericalDerivatives ( ) const

inlinevirtual

Check if numerical derivatives should be performed.

Reimplemented in PLMD::ActionWithValue.

◆ checkRead()

void PLMD::Action::checkRead ( )

Check if Action was properly read.

This checks if Action::line is empty. It must be called after a final Action has been initialized

◆ checkUpdate()

bool PLMD::Action::checkUpdate ( ) const

Check if action should be updated.

◆ cite()

std::string PLMD::Action::cite ( const std::string & s )

Cite a paper see PlumedMain::cite.

◆ clearDependencies()

void PLMD::Action::clearDependencies ( )

Clear the dependence list for this Action.

◆ clearOptions()

void PLMD::Action::clearOptions ( )

virtual

◆ deactivate()

void PLMD::Action::deactivate ( )

inlinevirtual

Set action to inactive.

◆ error()

void PLMD::Action::error ( const std::string & msg ) const

Crash calculation and print documentation.

◆ exit()

void PLMD::Action::exit ( int c = 0 )

Exit with error code c.

◆ fclose()

int PLMD::Action::fclose ( FILE * fp )

Closes a file opened with Action::fclose().

◆ fflush()

void PLMD::Action::fflush ( )

Tell to the Action to flush open files.

◆ fopen()

FILE * PLMD::Action::fopen	(	const char *	path,
		const char *	mode )

Opens a file.

This is similar to plain fopen, but with some extra functionality.

When opened for writing, processors other than the one with rank 0 just open /dev/null
PlumedMain::fopen is used, so that other tricks may appear (see PlumedMain::fopen)

◆ getCPT()

bool PLMD::Action::getCPT ( ) const

Return true if we are doing at a checkpoint step.

◆ getDefaultString()

std::string PLMD::Action::getDefaultString ( ) const

inline

Get the defaults.

◆ getDependencies()

const Dependencies & PLMD::Action::getDependencies ( ) const

inline

Return dependencies.

◆ getExchangeStep()

bool PLMD::Action::getExchangeStep ( ) const

Check if we are on an exchange step.

◆ getKBoltzmann()

double PLMD::Action::getKBoltzmann ( ) const

protected

Get the value of Boltzmann's constant.

◆ getkBT()

double PLMD::Action::getkBT ( )

Get the value of kBT by either reading the TEMP keyword and multiplying the temperature by Boltzmann's constant or get it fro the MD code.

◆ getKeyword()

std::string PLMD::Action::getKeyword ( const std::string & key )

Just read one of the keywords and return the whole thing as a string.

◆ getLabel()

const std::string & PLMD::Action::getLabel ( ) const

inline

Returns the label.

◆ getName()

const std::string & PLMD::Action::getName ( ) const

inline

Returns the name.

◆ getNumberOfReplicas()

int PLMD::Action::getNumberOfReplicas ( ) const

Number of replicas in a multi-replica simulation (1 otherwise), and the index of this replica.

Prefer these to multi_sim_comm.Get_size() and Get_rank(), which are only correct on the rank that received the inter-replica communicator: with several ranks per replica, the others see a single replica. These are computed once at initialization, so they are correct on every rank and need no communication, which makes them safe to call anywhere, including calculate(). multi_sim_comm is still the communicator to use for exchanging data, and only on the rank that holds it.

◆ getReplicaIndex()

int PLMD::Action::getReplicaIndex ( ) const

◆ getRestart()

bool PLMD::Action::getRestart ( ) const

inline

Return true if we are doing a restart.

◆ getStep()

long long int PLMD::Action::getStep ( ) const

Return the present timestep.

◆ getTime()

double PLMD::Action::getTime ( ) const

Return the present time.

◆ getTimeStep()

double PLMD::Action::getTimeStep ( ) const

Return the timestep.

◆ getUnits()

const Units & PLMD::Action::getUnits ( ) const

protected

Get the units that we are operating in.

◆ isActive()

bool PLMD::Action::isActive ( ) const

inline

Check if action is active.

◆ isOptionOn()

bool PLMD::Action::isOptionOn ( const std::string & s ) const

inline

Check if an option is on.

◆ lockRequests()

virtual void PLMD::Action::lockRequests ( )

inlinevirtual

Reimplemented in PLMD::ActionAtomistic, PLMD::ActionWithArguments, PLMD::ActionWithVector, PLMD::contour::DistanceFromContourBase, PLMD::generic::DumpAtoms, PLMD::generic::PrintNDX, PLMD::isdb::EMMI, and PLMD::isdb::MetainferenceBase.

◆ operator=()

Action & PLMD::Action::operator= ( const Action & a )

privatedelete

Assignment operator is deleted.

◆ parse()

template<class T>

void PLMD::Action::parse	(	const std::string &	key,
		T &	t )

Parse one keyword as generic type.

◆ parseFlag()

void PLMD::Action::parseFlag	(	const std::string &	key,
		bool &	t )

Parse one keyword as boolean flag.

◆ parseNumbered()

template<class T>

bool PLMD::Action::parseNumbered	(	const std::string &	key,
		const int	no,
		T &	t )

Parse one numbered keyword as generic type.

◆ parseNumberedVector()

template<class T>

bool PLMD::Action::parseNumberedVector	(	const std::string &	key,
		const int	no,
		std::vector< T > &	t )

Parse a vector with a number.

◆ parseVector()

template<class T>

void PLMD::Action::parseVector	(	const std::string &	key,
		std::vector< T > &	t )

Parse one keyword as std::vector.

◆ prepare()

void PLMD::Action::prepare ( )

virtual

Prepare an Action for calculation This can be used by Action if they need some special preparation before calculation.

Typical case is for collective variables which would like to change their list of requested atoms. By default (if not overridden) does nothing.

◆ readAtomsFromPDB()

virtual void PLMD::Action::readAtomsFromPDB ( const PDB & )

inlinevirtual

This is overwritten in ActionAtomistic so that we can read the atoms from the pdb input file rather than taking them from the MD code.

Reimplemented in PLMD::ActionAtomistic.

◆ registerKeywords()

void PLMD::Action::registerKeywords ( Keywords & keys )

static

Register all the relevant keywords for the action.

◆ resetStoredTimestep()

void PLMD::Action::resetStoredTimestep ( )

Set the timestep that is stored in the action to the correct value.

◆ runFinalJobs()

virtual void PLMD::Action::runFinalJobs ( )

inlinevirtual

RunFinalJobs This method is called once at the very end of the calculation.

The set of all Actions in run for the final time in forward order.

◆ setOption()

void PLMD::Action::setOption ( const std::string & s )

virtual

◆ setupConstantValues()

void PLMD::Action::setupConstantValues ( const bool & have_atoms )

This calculates any values that are constant and ensures that we don't calculate these actions on every timestep.

◆ unlockRequests()

virtual void PLMD::Action::unlockRequests ( )

inlinevirtual

Reimplemented in PLMD::ActionAtomistic, PLMD::ActionWithArguments, PLMD::ActionWithVector, PLMD::contour::DistanceFromContourBase, PLMD::generic::DumpAtoms, PLMD::generic::PrintNDX, PLMD::isdb::EMMI, and PLMD::isdb::MetainferenceBase.

◆ update()

virtual void PLMD::Action::update ( )

inlinevirtual

Update.

This method is called one time per step. The set of all Actions is updated in forward order.

Reimplemented in PLMD::bias::ExtendedLagrangian, PLMD::bias::MaxEnt, PLMD::bias::MetaD, PLMD::bias::PBMetaD, PLMD::contour::DumpContour, PLMD::eds::EDS, PLMD::fisst::FISST, PLMD::generic::Accumulate, PLMD::generic::Collect, PLMD::generic::DumpAtoms, PLMD::generic::DumpDerivatives, PLMD::generic::DumpForces, PLMD::generic::DumpMassCharge, PLMD::generic::DumpPDB, PLMD::generic::DumpProjections, PLMD::generic::DumpVector, PLMD::generic::EffectiveEnergyDrift, PLMD::generic::Flush, PLMD::generic::Plumed, PLMD::generic::Print, PLMD::generic::PrintNDX, PLMD::generic::Read, PLMD::gridtools::DumpGrid, PLMD::isdb::CS2Backbone, PLMD::isdb::JCoupling, PLMD::isdb::Metainference, PLMD::isdb::NOE, PLMD::isdb::PRE, PLMD::isdb::RDC, PLMD::isdb::SAXS, PLMD::logmfd::LogMFD, PLMD::mapping::PathDisplacements, PLMD::mapping::PathReparameterization, PLMD::opes::OPESexpanded, PLMD::opes::OPESmetad< mode >, PLMD::opes::OPESmetad< convergence >, PLMD::opes::OPESmetad< convergence >, PLMD::opes::OPESmetad< exploration >, PLMD::opes::OPESmetad< exploration >, PLMD::ttsketch::TTMetaD, PLMD::ves::Optimizer, PLMD::ves::OutputFesBias, PLMD::ves::TargetDistribution, PLMD::ves::VesDeltaF, and PLMD::ves::VesLinearExpansion.

◆ usingNaturalUnits()

bool PLMD::Action::usingNaturalUnits ( ) const

protected

Are we using natural units.

◆ warning()

void PLMD::Action::warning ( const std::string & msg )

Issue a warning.

◆ writeInGraph()

std::string PLMD::Action::writeInGraph ( ) const

virtual

Get the info on what to calculate.

Friends And Related Symbol Documentation

◆ ActionShortcut

friend class ActionShortcut

friend

Member Data Documentation

◆ actionLabel

std::string PLMD::Action::actionLabel

private

Label of the Action, as set with LABEL= in the plumed.dat file.

◆ actionName

const std::string PLMD::Action::actionName

private

Name of the directive in the plumed.dat file.

◆ actionOptions

std::set<std::string> PLMD::Action::actionOptions

private

Option that you might have enabled.

◆ active

bool PLMD::Action::active

private

Switch to activate Action on this step.

◆ after

Dependencies PLMD::Action::after

private

Actions on which this Action depends.

◆ comm

Communicator& PLMD::Action::comm

Communicator of this replica: all the MPI processes running this PLUMED instance (set by the MD code with setMPIComm).

It is valid on every process.

◆ defaults

std::string PLMD::Action::defaults

private

The set of default arguments that we are using.

◆ doCheckPoint

bool PLMD::Action::doCheckPoint

private

◆ files

std::set<FILE*> PLMD::Action::files

◆ keywords

const Keywords& PLMD::Action::keywords

◆ linemap

KeyMap PLMD::Action::linemap

private

Directive line.

This line is progressively erased during Action construction so as to check if all the present keywords are correct.

◆ log

Log& PLMD::Action::log

Reference to the log stream.

◆ multi_sim_comm

Communicator& PLMD::Action::multi_sim_comm

Communicator between replicas, in multiple-replica simulations.

It holds one process per replica, namely process 0 of comm (set with GREX setMPIIntercomm or setMPImultiSimComm). It is valid only on process 0 of comm. On the other processes it is MPI_COMM_SELF, so Get_size() returns 1 and Get_rank() returns 0 whatever the number of replicas, and communication over it reaches no other replica. Code that needs the number of replicas or the replica index on every process must read them on process 0 of comm and broadcast them over comm:

unsigned nrep=0, irep=0;
if(comm.Get_rank()==0) {
  nrep=multi_sim_comm.Get_size();
  irep=multi_sim_comm.Get_rank();
}
comm.Bcast(nrep,0);
comm.Bcast(irep,0);

The same applies to communication over multi_sim_comm: do it on process 0 of comm, then broadcast the result over comm. For how MD codes set up these communicators, see Dealing with multiple replicas.

◆ never_activate

bool PLMD::Action::never_activate

private

◆ plumed

PlumedMain& PLMD::Action::plumed

Reference to main plumed object.

◆ replica_index

int PLMD::Action::replica_index

private

◆ restart

bool PLMD::Action::restart

private

◆ timestep

double PLMD::Action::timestep

private

Save the timestep here.

◆ update_from

double PLMD::Action::update_from

private

Update only after this time.

◆ update_until

double PLMD::Action::update_until

private

Update only until this time.

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

core/Action.h
core/Action.cpp

Public Types

Public Member Functions

Static Public Member Functions

Public Attributes

Protected Member Functions

Private Types

Private Member Functions

Private Attributes

Friends

Detailed Description

Member Typedef Documentation

◆ Dependencies

◆ KeyMap

Constructor & Destructor Documentation

◆ Action() [1/2]

◆ ~Action()

◆ Action() [2/2]

Member Function Documentation

◆ activate()

◆ addDependency()

◆ apply()

◆ beforeUpdate()

◆ calculate()

◆ calculateFromPDB()

◆ calculateNumericalDerivatives()

◆ castToActionAtomistic()

◆ castToActionForInterface()

◆ castToActionShortcut()

◆ castToActionToGetData()

◆ castToActionToPutData()

◆ castToActionWithArguments()

◆ castToActionWithValue()

◆ castToActionWithVirtualAtom()

◆ castToDomainDecomposition()

◆ castToPbcAction()

◆ checkForDependency()

◆ checkNeedsGradients()

◆ checkNumericalDerivatives()

◆ checkRead()

◆ checkUpdate()

◆ cite()

◆ clearDependencies()

◆ clearOptions()

◆ deactivate()

◆ error()

◆ exit()

◆ fclose()

◆ fflush()

◆ fopen()

◆ getCPT()

◆ getDefaultString()

◆ getDependencies()

◆ getExchangeStep()

◆ getKBoltzmann()

◆ getkBT()

◆ getKeyword()

◆ getLabel()

◆ getName()

◆ getNumberOfReplicas()

◆ getReplicaIndex()

◆ getRestart()

◆ getStep()

◆ getTime()

◆ getTimeStep()

◆ getUnits()

◆ isActive()

◆ isOptionOn()

◆ lockRequests()

◆ operator=()

◆ parse()

◆ parseFlag()

◆ parseNumbered()

◆ parseNumberedVector()

◆ parseVector()

◆ prepare()

◆ readAtomsFromPDB()

◆ registerKeywords()

◆ resetStoredTimestep()

◆ runFinalJobs()

◆ setOption()