Public Types | Public Member Functions | Static Public Member Functions | Public Attributes | Protected Member Functions | Private Types | Private Member Functions | Private Attributes | List of all members
PLMD::ves::TargetDistribution Class Referenceabstract

#include <TargetDistribution.h>

Inheritance diagram for PLMD::ves::TargetDistribution:
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Public Types

typedef std::vector< Action * > Dependencies
 

Public Member Functions

 TargetDistribution (const ActionOptions &)
 
 ~TargetDistribution ()
 
bool isStatic () const
 
bool isDynamic () const
 
bool forcedNormalization () const
 
bool isTargetDistGridShiftedToZero () const
 
bool biasGridNeeded () const
 
bool biasWithoutCutoffGridNeeded () const
 
bool fesGridNeeded () const
 
void allowBiasCutoff ()
 
void doNotAllowBiasCutoff ()
 
bool isBiasCutoffAllowed () const
 
bool biasCutoffActive () const
 
void setDimension (const unsigned int dimension)
 
unsigned getDimension () const
 
virtual void linkVesBias (VesBias *)
 
virtual void linkAction (Action *)
 
virtual void linkBiasGrid (Grid *)
 
virtual void linkBiasWithoutCutoffGrid (Grid *)
 
virtual void linkFesGrid (Grid *)
 
void setupBiasCutoff ()
 
GridgetTargetDistGridPntr () const
 
GridgetLogTargetDistGridPntr () const
 
void clearLogTargetDistGrid ()
 
virtual double getValue (const std::vector< double > &) const =0
 
void setupGrids (const std::vector< Value *> &, const std::vector< std::string > &, const std::vector< std::string > &, const std::vector< unsigned int > &)
 
Grid getMarginal (const std::vector< std::string > &)
 
void updateTargetDist ()
 
void readInRestartTargetDistGrid (const std::string &)
 
void update ()
 Update. More...
 
void apply ()
 Apply an Action. More...
 
void calculate ()
 Calculate an Action. More...
 
bool checkUpdate () const
 Check if action should be updated. More...
 
void addDependency (Action *)
 Specify that this Action depends on another one. More...
 
void clearDependencies ()
 Clear the dependence list for this Action. More...
 
long int getStep () const
 Return the present timestep. More...
 
double getTime () const
 Return the present time. More...
 
double getTimeStep () const
 Return the timestep. More...
 
bool getRestart () const
 Return true if we are doing a restart. More...
 
bool getCPT () const
 Return true if we are doing at a checkpoint step. More...
 
std::string getKeyword (const std::string &key)
 Just read one of the keywords and return the whole thing as a string. More...
 
template<class T >
void parse (const std::string &key, T &t)
 Parse one keyword as generic type. More...
 
template<class T >
bool parseNumbered (const std::string &key, const int no, T &t)
 Parse one numbered keyword as generic type. More...
 
template<class T >
void parseVector (const std::string &key, std::vector< T > &t)
 Parse one keyword as std::vector. More...
 
template<class T >
bool parseNumberedVector (const std::string &key, const int no, std::vector< T > &t)
 Parse a vector with a number. More...
 
void parseFlag (const std::string &key, bool &t)
 Parse one keyword as boolean flag. More...
 
void error (const std::string &msg) const
 Crash calculation and print documentation. More...
 
void warning (const std::string &msg)
 Issue a warning. More...
 
void exit (int c=0)
 Exit with error code c. More...
 
void checkRead ()
 Check if Action was properly read. More...
 
virtual void prepare ()
 Prepare an Action for calculation This can be used by Action if they need some special preparation before calculation. More...
 
virtual void lockRequests ()
 
virtual void unlockRequests ()
 
virtual void beforeUpdate ()
 Before Update. More...
 
virtual void runFinalJobs ()
 RunFinalJobs This method is called once at the very end of the calculation. More...
 
void fflush ()
 Tell to the Action to flush open files. More...
 
virtual std::string getDocumentation () const
 
const std::string & getLabel () const
 Returns the label. More...
 
const std::string & getName () const
 Returns the name. More...
 
virtual void activate ()
 Set action to active. More...
 
virtual void setOption (const std::string &s)
 
virtual void clearOptions ()
 
virtual void deactivate ()
 Set action to inactive. More...
 
bool isActive () const
 Check if action is active. More...
 
bool isOptionOn (const std::string &s) const
 Check if an option is on. More...
 
const DependenciesgetDependencies () const
 Return dependencies. More...
 
virtual bool checkNumericalDerivatives () const
 Check if numerical derivatives should be performed. More...
 
virtual bool checkNeedsGradients () const
 Check if the action needs gradient. More...
 
virtual void calculateNumericalDerivatives (ActionWithValue *a=NULL)
 Perform calculation using numerical derivatives N.B. More...
 
FILE * fopen (const char *path, const char *mode)
 Opens a file. More...
 
int fclose (FILE *fp)
 Closes a file opened with Action::fclose(). More...
 
void calculateFromPDB (const PDB &)
 Calculate the action given a pdb file as input. More...
 
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. More...
 
bool getExchangeStep () const
 Check if we are on an exchange step. More...
 
std::string cite (const std::string &s)
 Cite a paper see PlumedMain::cite. More...
 

Static Public Member Functions

static void registerKeywords (Keywords &)
 
static double integrateGrid (const Grid *)
 
static double normalizeGrid (Grid *)
 
static Grid getMarginalDistributionGrid (Grid *, const std::vector< std::string > &)
 

Public Attributes

PlumedMainplumed
 Reference to main plumed object. More...
 
Loglog
 Reference to the log stream. More...
 
std::set< FILE * > files
 
Communicatorcomm
 
Communicatormulti_sim_comm
 
const Keywordskeywords
 

Protected Member Functions

void setStatic ()
 
void setDynamic ()
 
void setForcedNormalization ()
 
void unsetForcedNormalization ()
 
void setBiasGridNeeded ()
 
void setBiasWithoutCutoffGridNeeded ()
 
void setFesGridNeeded ()
 
VesBiasgetPntrToVesBias () const
 
ActiongetPntrToAction () const
 
virtual void setupAdditionalGrids (const std::vector< Value *> &, const std::vector< std::string > &, const std::vector< std::string > &, const std::vector< unsigned int > &)
 
void normalizeTargetDistGrid ()
 
GridtargetDistGrid () const
 
GridlogTargetDistGrid () const
 
GridgetBiasGridPntr () const
 
GridgetBiasWithoutCutoffGridPntr () const
 
GridgetFesGridPntr () const
 
double getBeta () const
 
void applyTargetDistModiferToGrid (TargetDistModifer *modifer_pntr)
 
void setMinimumOfTargetDistGridToZero ()
 
void updateLogTargetDistGrid ()
 
virtual void updateGrid ()
 

Private Types

enum  TargetDistType { static_targetdist, dynamic_targetdist }
 

Private Member Functions

void calculateStaticDistributionGrid ()
 
void updateBiasCutoffForTargetDistGrid ()
 
void checkNanAndInf ()
 

Private Attributes

enum PLMD::ves::TargetDistribution::TargetDistType type_
 
bool force_normalization_
 
bool check_normalization_
 
bool check_nonnegative_
 
bool check_nan_inf_
 
bool shift_targetdist_to_zero_
 
unsigned int dimension_
 
std::vector< Value * > grid_args_
 
Gridtargetdist_grid_pntr_
 
Gridlog_targetdist_grid_pntr_
 
std::vector< TargetDistModifer * > targetdist_modifer_pntrs_
 
Actionaction_pntr_
 
VesBiasvesbias_pntr_
 
bool needs_bias_grid_
 
bool needs_bias_withoutcutoff_grid_
 
bool needs_fes_grid_
 
Gridbias_grid_pntr_
 
Gridbias_withoutcutoff_grid_pntr_
 
Gridfes_grid_pntr_
 
bool static_grid_calculated
 
bool allow_bias_cutoff_
 
bool bias_cutoff_active_
 

Member Typedef Documentation

◆ Dependencies

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

Member Enumeration Documentation

◆ TargetDistType

Enumerator
static_targetdist 
dynamic_targetdist 

Constructor & Destructor Documentation

◆ TargetDistribution()

PLMD::ves::TargetDistribution::TargetDistribution ( const ActionOptions ao)
explicit

◆ ~TargetDistribution()

PLMD::ves::TargetDistribution::~TargetDistribution ( )

Member Function Documentation

◆ activate()

void PLMD::Action::activate ( )
virtualinherited

Set action to active.

◆ addDependency()

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

Specify that this Action depends on another one.

◆ allowBiasCutoff()

void PLMD::ves::TargetDistribution::allowBiasCutoff ( )
inline

◆ apply()

void PLMD::ves::TargetDistribution::apply ( )
inlinevirtual

Apply an Action.

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

Implements PLMD::Action.

◆ applyTargetDistModiferToGrid()

void PLMD::ves::TargetDistribution::applyTargetDistModiferToGrid ( TargetDistModifer modifer_pntr)
protected

◆ beforeUpdate()

virtual void PLMD::Action::beforeUpdate ( )
inlinevirtualinherited

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.

◆ biasCutoffActive()

bool PLMD::ves::TargetDistribution::biasCutoffActive ( ) const
inline

◆ biasGridNeeded()

bool PLMD::ves::TargetDistribution::biasGridNeeded ( ) const
inline

◆ biasWithoutCutoffGridNeeded()

bool PLMD::ves::TargetDistribution::biasWithoutCutoffGridNeeded ( ) const
inline

◆ calculate()

void PLMD::ves::TargetDistribution::calculate ( )
inlinevirtual

Calculate an Action.

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

Implements PLMD::Action.

◆ calculateFromPDB()

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

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)
virtualinherited

◆ calculateStaticDistributionGrid()

void PLMD::ves::TargetDistribution::calculateStaticDistributionGrid ( )
private

◆ checkNanAndInf()

void PLMD::ves::TargetDistribution::checkNanAndInf ( )
private

◆ checkNeedsGradients()

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

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
inlinevirtualinherited

Check if numerical derivatives should be performed.

Reimplemented in PLMD::ActionWithValue.

◆ checkRead()

void PLMD::Action::checkRead ( )
inherited

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
inherited

Check if action should be updated.

◆ cite()

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

Cite a paper see PlumedMain::cite.

◆ clearDependencies()

void PLMD::Action::clearDependencies ( )
inherited

Clear the dependence list for this Action.

◆ clearLogTargetDistGrid()

void PLMD::ves::TargetDistribution::clearLogTargetDistGrid ( )

◆ clearOptions()

void PLMD::Action::clearOptions ( )
virtualinherited

◆ deactivate()

void PLMD::Action::deactivate ( )
inlinevirtualinherited

Set action to inactive.

◆ doNotAllowBiasCutoff()

void PLMD::ves::TargetDistribution::doNotAllowBiasCutoff ( )
inline

◆ error()

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

Crash calculation and print documentation.

◆ exit()

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

Exit with error code c.

◆ fclose()

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

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

◆ fesGridNeeded()

bool PLMD::ves::TargetDistribution::fesGridNeeded ( ) const
inline

◆ fflush()

void PLMD::Action::fflush ( )
inherited

Tell to the Action to flush open files.

◆ fopen()

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

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)

◆ forcedNormalization()

bool PLMD::ves::TargetDistribution::forcedNormalization ( ) const
inline

◆ getBeta()

double PLMD::ves::TargetDistribution::getBeta ( ) const
protected

◆ getBiasGridPntr()

Grid* PLMD::ves::TargetDistribution::getBiasGridPntr ( ) const
inlineprotected

◆ getBiasWithoutCutoffGridPntr()

Grid* PLMD::ves::TargetDistribution::getBiasWithoutCutoffGridPntr ( ) const
inlineprotected

◆ getCPT()

bool PLMD::Action::getCPT ( ) const
inherited

Return true if we are doing at a checkpoint step.

◆ getDependencies()

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

Return dependencies.

◆ getDimension()

unsigned PLMD::ves::TargetDistribution::getDimension ( ) const
inline

◆ getDocumentation()

std::string PLMD::Action::getDocumentation ( ) const
virtualinherited

◆ getExchangeStep()

bool PLMD::Action::getExchangeStep ( ) const
inherited

Check if we are on an exchange step.

◆ getFesGridPntr()

Grid* PLMD::ves::TargetDistribution::getFesGridPntr ( ) const
inlineprotected

◆ getKeyword()

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

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

◆ getLabel()

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

Returns the label.

◆ getLogTargetDistGridPntr()

Grid* PLMD::ves::TargetDistribution::getLogTargetDistGridPntr ( ) const
inline

◆ getMarginal()

Grid PLMD::ves::TargetDistribution::getMarginal ( const std::vector< std::string > &  args)

◆ getMarginalDistributionGrid()

Grid PLMD::ves::TargetDistribution::getMarginalDistributionGrid ( Grid grid_pntr,
const std::vector< std::string > &  args 
)
static

◆ getName()

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

Returns the name.

◆ getPntrToAction()

Action * PLMD::ves::TargetDistribution::getPntrToAction ( ) const
inlineprotected

◆ getPntrToVesBias()

VesBias * PLMD::ves::TargetDistribution::getPntrToVesBias ( ) const
inlineprotected

◆ getRestart()

bool PLMD::Action::getRestart ( ) const
inlineinherited

Return true if we are doing a restart.

◆ getStep()

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

Return the present timestep.

◆ getTargetDistGridPntr()

Grid* PLMD::ves::TargetDistribution::getTargetDistGridPntr ( ) const
inline

◆ getTime()

double PLMD::Action::getTime ( ) const
inherited

Return the present time.

◆ getTimeStep()

double PLMD::Action::getTimeStep ( ) const
inherited

Return the timestep.

◆ getValue()

virtual double PLMD::ves::TargetDistribution::getValue ( const std::vector< double > &  ) const
pure virtual

◆ integrateGrid()

double PLMD::ves::TargetDistribution::integrateGrid ( const Grid grid_pntr)
static

◆ isActive()

bool PLMD::Action::isActive ( ) const
inlineinherited

Check if action is active.

◆ isBiasCutoffAllowed()

bool PLMD::ves::TargetDistribution::isBiasCutoffAllowed ( ) const
inline

◆ isDynamic()

bool PLMD::ves::TargetDistribution::isDynamic ( ) const
inline

◆ isOptionOn()

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

Check if an option is on.

◆ isStatic()

bool PLMD::ves::TargetDistribution::isStatic ( ) const
inline

◆ isTargetDistGridShiftedToZero()

bool PLMD::ves::TargetDistribution::isTargetDistGridShiftedToZero ( ) const
inline

◆ linkAction()

void PLMD::ves::TargetDistribution::linkAction ( Action action_pntr_in)
virtual

◆ linkBiasGrid()

void PLMD::ves::TargetDistribution::linkBiasGrid ( Grid bias_grid_pntr_in)
virtual

◆ linkBiasWithoutCutoffGrid()

void PLMD::ves::TargetDistribution::linkBiasWithoutCutoffGrid ( Grid bias_withoutcutoff_grid_pntr_in)
virtual

◆ linkFesGrid()

void PLMD::ves::TargetDistribution::linkFesGrid ( Grid fes_grid_pntr_in)
virtual

◆ linkVesBias()

void PLMD::ves::TargetDistribution::linkVesBias ( VesBias vesbias_pntr_in)
virtual

◆ lockRequests()

virtual void PLMD::Action::lockRequests ( )
inlinevirtualinherited

◆ logTargetDistGrid()

Grid& PLMD::ves::TargetDistribution::logTargetDistGrid ( ) const
inlineprotected

◆ normalizeGrid()

double PLMD::ves::TargetDistribution::normalizeGrid ( Grid grid_pntr)
static

◆ normalizeTargetDistGrid()

void PLMD::ves::TargetDistribution::normalizeTargetDistGrid ( )
inlineprotected

◆ parse()

template<class T >
void PLMD::Action::parse ( const std::string &  key,
T &  t 
)
inherited

Parse one keyword as generic type.

◆ parseFlag()

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

Parse one keyword as boolean flag.

◆ parseNumbered()

template<class T >
bool PLMD::Action::parseNumbered ( const std::string &  key,
const int  no,
T &  t 
)
inherited

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 
)
inherited

Parse a vector with a number.

◆ parseVector()

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

Parse one keyword as std::vector.

◆ prepare()

void PLMD::Action::prepare ( )
virtualinherited

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.

Reimplemented in PLMD::isdb::EMMI, PLMD::multicolvar::MultiColvarBase, PLMD::function::FuncPathMSD, PLMD::generic::DumpMassCharge, PLMD::generic::UpdateIf, PLMD::generic::Print, PLMD::generic::Read, PLMD::bias::ReweightTemperature, PLMD::gridtools::ConvertToFES, PLMD::colvar::Energy, and PLMD::colvar::CoordinationBase.

◆ readAtomsFromPDB()

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

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.

◆ readInRestartTargetDistGrid()

void PLMD::ves::TargetDistribution::readInRestartTargetDistGrid ( const std::string &  grid_fname)

◆ registerKeywords()

void PLMD::ves::TargetDistribution::registerKeywords ( Keywords keys)
static

◆ runFinalJobs()

virtual void PLMD::Action::runFinalJobs ( )
inlinevirtualinherited

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.

Reimplemented in PLMD::analysis::Analysis, PLMD::gridtools::ConvertToFES, and PLMD::gridtools::GridPrintingBase.

◆ setBiasGridNeeded()

void PLMD::ves::TargetDistribution::setBiasGridNeeded ( )
inlineprotected

◆ setBiasWithoutCutoffGridNeeded()

void PLMD::ves::TargetDistribution::setBiasWithoutCutoffGridNeeded ( )
inlineprotected

◆ setDimension()

void PLMD::ves::TargetDistribution::setDimension ( const unsigned int  dimension)

◆ setDynamic()

void PLMD::ves::TargetDistribution::setDynamic ( )
inlineprotected

◆ setFesGridNeeded()

void PLMD::ves::TargetDistribution::setFesGridNeeded ( )
inlineprotected

◆ setForcedNormalization()

void PLMD::ves::TargetDistribution::setForcedNormalization ( )
inlineprotected

◆ setMinimumOfTargetDistGridToZero()

void PLMD::ves::TargetDistribution::setMinimumOfTargetDistGridToZero ( )
protected

◆ setOption()

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

◆ setStatic()

void PLMD::ves::TargetDistribution::setStatic ( )
inlineprotected

◆ setupAdditionalGrids()

virtual void PLMD::ves::TargetDistribution::setupAdditionalGrids ( const std::vector< Value *> &  ,
const std::vector< std::string > &  ,
const std::vector< std::string > &  ,
const std::vector< unsigned int > &   
)
inlineprotectedvirtual

◆ setupBiasCutoff()

void PLMD::ves::TargetDistribution::setupBiasCutoff ( )

◆ setupGrids()

void PLMD::ves::TargetDistribution::setupGrids ( const std::vector< Value *> &  arguments,
const std::vector< std::string > &  min,
const std::vector< std::string > &  max,
const std::vector< unsigned int > &  nbins 
)

◆ targetDistGrid()

Grid& PLMD::ves::TargetDistribution::targetDistGrid ( ) const
inlineprotected

◆ unlockRequests()

virtual void PLMD::Action::unlockRequests ( )
inlinevirtualinherited

◆ unsetForcedNormalization()

void PLMD::ves::TargetDistribution::unsetForcedNormalization ( )
inlineprotected

◆ update()

void PLMD::ves::TargetDistribution::update ( )
inlinevirtual

Update.

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

Reimplemented from PLMD::Action.

◆ updateBiasCutoffForTargetDistGrid()

void PLMD::ves::TargetDistribution::updateBiasCutoffForTargetDistGrid ( )
private

◆ updateGrid()

virtual void PLMD::ves::TargetDistribution::updateGrid ( )
inlineprotectedvirtual

◆ updateLogTargetDistGrid()

void PLMD::ves::TargetDistribution::updateLogTargetDistGrid ( )
protected

◆ updateTargetDist()

void PLMD::ves::TargetDistribution::updateTargetDist ( )

◆ warning()

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

Issue a warning.

Member Data Documentation

◆ action_pntr_

Action* PLMD::ves::TargetDistribution::action_pntr_
private

◆ allow_bias_cutoff_

bool PLMD::ves::TargetDistribution::allow_bias_cutoff_
private

◆ bias_cutoff_active_

bool PLMD::ves::TargetDistribution::bias_cutoff_active_
private

◆ bias_grid_pntr_

Grid* PLMD::ves::TargetDistribution::bias_grid_pntr_
private

◆ bias_withoutcutoff_grid_pntr_

Grid* PLMD::ves::TargetDistribution::bias_withoutcutoff_grid_pntr_
private

◆ check_nan_inf_

bool PLMD::ves::TargetDistribution::check_nan_inf_
private

◆ check_nonnegative_

bool PLMD::ves::TargetDistribution::check_nonnegative_
private

◆ check_normalization_

bool PLMD::ves::TargetDistribution::check_normalization_
private

◆ comm

Communicator& PLMD::Action::comm
inherited

◆ dimension_

unsigned int PLMD::ves::TargetDistribution::dimension_
private

◆ fes_grid_pntr_

Grid* PLMD::ves::TargetDistribution::fes_grid_pntr_
private

◆ files

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

◆ force_normalization_

bool PLMD::ves::TargetDistribution::force_normalization_
private

◆ grid_args_

std::vector<Value*> PLMD::ves::TargetDistribution::grid_args_
private

◆ keywords

const Keywords& PLMD::Action::keywords
inherited

◆ log

Log& PLMD::Action::log
inherited

Reference to the log stream.

◆ log_targetdist_grid_pntr_

Grid* PLMD::ves::TargetDistribution::log_targetdist_grid_pntr_
private

◆ multi_sim_comm

Communicator& PLMD::Action::multi_sim_comm
inherited

◆ needs_bias_grid_

bool PLMD::ves::TargetDistribution::needs_bias_grid_
private

◆ needs_bias_withoutcutoff_grid_

bool PLMD::ves::TargetDistribution::needs_bias_withoutcutoff_grid_
private

◆ needs_fes_grid_

bool PLMD::ves::TargetDistribution::needs_fes_grid_
private

◆ plumed

PlumedMain& PLMD::Action::plumed
inherited

Reference to main plumed object.

◆ shift_targetdist_to_zero_

bool PLMD::ves::TargetDistribution::shift_targetdist_to_zero_
private

◆ static_grid_calculated

bool PLMD::ves::TargetDistribution::static_grid_calculated
private

◆ targetdist_grid_pntr_

Grid* PLMD::ves::TargetDistribution::targetdist_grid_pntr_
private

◆ targetdist_modifer_pntrs_

std::vector<TargetDistModifer*> PLMD::ves::TargetDistribution::targetdist_modifer_pntrs_
private

◆ type_

enum PLMD::ves::TargetDistribution::TargetDistType PLMD::ves::TargetDistribution::type_
private

◆ vesbias_pntr_

VesBias* PLMD::ves::TargetDistribution::vesbias_pntr_
private

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