SSAGES::CVManager Class Reference

Collective variable manager. More...

#include <CVManager.h>

Public Member Functions
void	AddCV (CollectiveVariable *cv)
	Adds a CV to the CV manager. More...
void	ClearCVs ()
	Clears CVs from CV manager. More...
CVList	GetCVs (const std::vector< unsigned int > &mask=std::vector< unsigned int >()) const
	Get CV iterator. More...

Static Public Member Functions
static void	AddCVtoMap (const std::string &name, unsigned int id)
	Register CV name with map. More...
static int	LookupCV (const Json::Value &cv, const std::string &path)
	Get CV id from map. More...

Private Attributes
std::vector< CollectiveVariable * >	cvs_
	List of collective variables.

Static Private Attributes
static std::map< std::string, unsigned int >	cvmap_ = {}
	Map between CV names and ID's.

Detailed Description

Collective variable manager.

CVManager is a class used to manage collective variables (CVs) and how they are exposed to methods. A metohd may wish to bias on a subset of available CVs. The CVManager provides a seamless interface to masking unwanted CVs and providing a suitable iterator which can be used to iterate through the desired CVs.

CVManager is also responsible for maintaining the lifetime of the CV objects it contains.

Definition at line 42 of file CVManager.h.

Member Function Documentation

AddCV()

void SSAGES::CVManager::AddCV ( CollectiveVariable *  cv )

inline

Adds a CV to the CV manager.

Parameters

cv	Pointer to collective variable.

Definition at line 58 of file CVManager.h.

        {
            if(std::find(cvs_.begin(), cvs_.end(), cv) == cvs_.end())
                cvs_.push_back(cv);
        }

References cvs_.

AddCVtoMap()

static void SSAGES::CVManager::AddCVtoMap ( const std::string &  name, unsigned int  id  )

inlinestatic

Register CV name with map.

Parameters

name	Name of CV to register.
id	ID to associate with name.

Note

If a previous name is already used, it will override the old entry.

Definition at line 101 of file CVManager.h.

        {
            cvmap_[name] = id;
        }

References cvmap_.

Referenced by SSAGES::ResourceHandler::Build().

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ClearCVs()

void SSAGES::CVManager::ClearCVs ( )

inline

Clears CVs from CV manager.

Note

This destroys all CVs stored in the CV manager!

Definition at line 68 of file CVManager.h.

        {
            for(auto& cv : cvs_)
                delete cv;
            cvs_.clear();
        }

References cvs_.

GetCVs()

CVList SSAGES::CVManager::GetCVs ( const std::vector< unsigned int > &  mask = std::vector<unsigned int>() ) const

inline

Get CV iterator.

Parameters

mask	Vector mask which contains the indices of which CV to include in the container.

Returns

CVList containing pointers to requested CVs.

Definition at line 81 of file CVManager.h.

        {
            if(mask.empty())
                return cvs_;
 
            // Pack from mask.
            std::vector<CollectiveVariable*> cvs;
            for(auto& i : mask)
                cvs.push_back(cvs_[i]);
 
            return cvs;
        }

References cvs_.

Referenced by SSAGES::DirectForwardFlux::CheckForInterfaceCrossings(), SSAGES::Logger::PostIntegration(), SSAGES::ABF::PostIntegration(), SSAGES::ANN::PostIntegration(), SSAGES::BFS::PostIntegration(), SSAGES::CFF::PostIntegration(), SSAGES::DirectForwardFlux::PostIntegration(), SSAGES::ElasticBand::PostIntegration(), SSAGES::FiniteTempString::PostIntegration(), SSAGES::Meta::PostIntegration(), SSAGES::Swarm::PostIntegration(), SSAGES::Umbrella::PostIntegration(), SSAGES::Hook::PostIntegrationHook(), SSAGES::Hook::PostSimulationHook(), SSAGES::Logger::PreSimulation(), SSAGES::ABF::PreSimulation(), SSAGES::ANN::PreSimulation(), SSAGES::BFS::PreSimulation(), SSAGES::CFF::PreSimulation(), SSAGES::ForwardFlux::PreSimulation(), SSAGES::Meta::PreSimulation(), SSAGES::StringMethod::PreSimulation(), SSAGES::Umbrella::PreSimulation(), and SSAGES::Hook::PreSimulationHook().

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LookupCV()

static int SSAGES::CVManager::LookupCV ( const Json::Value &  cv, const std::string &  path  )

inlinestatic

Get CV id from map.

Parameters

cv	JSON Value (CV) to look up.
path	Path for JSON path specification.

Returns

ID of CV.

Definition at line 112 of file CVManager.h.

        {
            int id = -1;
            if (cv.isString())
            {
                auto name = cv.asString();
                if(cvmap_.find(name) == cvmap_.end())
                {
                    throw BuildException({path + ": CV mask name \"" + name + "\" does not exist."});
                }
                id = cvmap_.at(name);
            }
            else if(cv.isIntegral())
            {
                id = cv.asInt();
                if(id < 0 || id >= static_cast<int>(cvmap_.size()))
                {
                    throw BuildException({path + ": CV mask index of " + std::to_string(id) + " does not exist. " +
                                          "Index must be nonnegative and less than " + std::to_string(cvmap_.size()) + "."});
                }
            }
            else
            {
                throw BuildException({path + ": CV mask must contain strings or nonnegative integers."});
            }
 
            return id;
        }

References cvmap_.

Referenced by SSAGES::ResourceHandler::Build().

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

• /home/michael/development/SSAGES/src/CVs/CVManager.h
• /home/michael/development/SSAGES/src/CVs/CollectiveVariable.cpp