SSAGES::Constraint Class Reference

Interface for Constraint implementations. More...

#include <Constraint.h>

Inheritance diagram for SSAGES::Constraint:

Public Member Functions
	Constraint (unsigned int frequency, boost::mpi::communicator &comm)
	Constructor. More...
virtual	~Constraint ()
	Destructor.
virtual void	PreSimulation (Snapshot *snapshot, const CVList &cvs) override=0
	Method call prior to simulation initiation. More...
virtual void	PostIntegration (Snapshot *snapshot, const CVList &cvs) override=0
	Method call post integration. More...
virtual void	PostSimulation (Snapshot *snapshot, const CVList &cvs) override=0
	Method call post simulation. More...
Public Member Functions inherited from SSAGES::EventListener
	EventListener (uint frequency)
	Constructor. More...
uint	GetFrequency () const
	Get frequency of event listener. More...
virtual void	PreSimulation (Snapshot *snapshot, const class CVManager &cvmanager)=0
	Method call prior to simulation initiation. More...
virtual void	PostIntegration (Snapshot *snapshot, const class CVManager &cvmanager)=0
	Method call post integration. More...
virtual void	PostSimulation (Snapshot *snapshot, const class CVManager &cvmanager)=0
	Method call post simulation. More...
virtual	~EventListener ()
	Destructor.

Static Public Member Functions
static Constraint *	BuildConstraint (const Json::Value &json, boost::mpi::communicator &comm)
	Build a constraint from a JSON node. More...
static Constraint *	BuildConstraint (const Json::Value &json, boost::mpi::communicator &comm, const std::string &path)
	Overloaded function allowing JSON path specification. More...
static void	BuildConstraint (const Json::Value &json, ConstraintList &clist, boost::mpi::communicator &comm, const std::string &path)
	Build constraint. More...

Protected Attributes
boost::mpi::communicator	comm_
	MPI global communicator.

Detailed Description

Interface for Constraint implementations.

Definition at line 41 of file Constraint.h.

Constructor & Destructor Documentation

SSAGES::Constraint::Constraint ( unsigned int  frequency, boost::mpi::communicator &  comm  )

inline

Constructor.

Parameters

frequency	Frequency of sampling.
comm	MPI global communicator.

Note

Frequency of sampling must be specified by all methods.

Definition at line 55 of file Constraint.h.

                                        : 
        EventListener(frequency), comm_(comm){}

Member Function Documentation

Constraint * SSAGES::Constraint::BuildConstraint ( const Json::Value &  json, boost::mpi::communicator &  comm  )

static

Build a constraint from a JSON node.

Parameters

json	JSON value containing input information.
comm	MPI communicator.

Returns

Pointer to the new constraint. nullptr in case of an unknown error.

This function builds a constraint from a JSON node. Returns a pointer to the built constraint. If an unknown error occured, the return value is nullptr, but in general, a BuildException will be thrown on failure.

Note

Object lifetime is the caller's responsibility.

Definition at line 33 of file Constraint.cpp.

    {
        return BuildConstraint(json, comm, "#/Constraints");
    }

Constraint * SSAGES::Constraint::BuildConstraint ( const Json::Value &  json, boost::mpi::communicator &  comm, const std::string &  path  )

static

Overloaded function allowing JSON path specification.

Parameters

json	JSON value containing input information.
comm	MPI global communicator.
path	Path for JSON path specification.

Returns

Pointer to the new constraint. nullptr in case of an unknown error.

Definition at line 39 of file Constraint.cpp.

References Json::Requirement::GetErrors(), Json::Requirement::HasErrors(), Json::ObjectRequirement::Parse(), and Json::ObjectRequirement::Validate().

    {
        ObjectRequirement validator;
        Value schema;
        Reader reader;

        Constraint* constraint = nullptr;

        // Random device for seed generation. 
        // std::random_device rd;
        // auto maxi = std::numeric_limits<int>::max();
        // auto seed = json.get("seed", rd() % maxi).asUInt();

        // Get move type. 
        std::string type = json.get("type", "none").asString();

        if(type == "COPSS")
        {
            reader.parse(JsonSchema::COPSSConstraint, schema);
            validator.Parse(schema, path);

            // Validate inputs.
            validator.Validate(json, path);
            if(validator.HasErrors())
                throw BuildException(validator.GetErrors());

            auto* c = new COPSS(comm, 1);

            constraint = static_cast<Constraint*>(c);
        }
        else if(type == "COPSSImage")
        {
            reader.parse(JsonSchema::COPSSImageConstraint, schema);
            validator.Parse(schema, path);
            
            // Validate inputs.
            validator.Validate(json, path);
            if(validator.HasErrors())
                throw BuildException(validator.GetErrors());
            
            double einner = json.get("einner",1).asDouble();

            int ion_type_start = json.get("ion_type_start",1).asInt();
        
            std::vector<double> atomTypeRadius;
            for(auto& atomType : json["atom type radius"])
                atomTypeRadius.push_back(atomType.asDouble());
    
            auto* c = new COPSSImage(comm, 1, einner, ion_type_start, atomTypeRadius);

            constraint = static_cast<Constraint*>(c);

        }
        else
        {
            throw BuildException({path + ": Unknown constraint type specified."+type+" is not a valid type!"});
        }

        return constraint;
    }

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void SSAGES::Constraint::BuildConstraint ( const Json::Value &  json, ConstraintList &  clist, boost::mpi::communicator &  comm, const std::string &  path  )

static

Build constraint.

Parameters

json	JSON value containing input information.
clist	List of constraints.
comm	MPI global communicator.
path	Path for JSON path specification.

This function builds a new constraint and adds it to the specified list of constraints. On failure, an exception is thrown.

Note

Object lifetime management is caller's responsibility.

Definition at line 102 of file Constraint.cpp.

References BuildConstraint(), Json::Requirement::GetErrors(), Json::Requirement::HasErrors(), Json::ArrayRequirement::Parse(), and Json::ArrayRequirement::Validate().

Referenced by BuildConstraint().

    {
        ArrayRequirement validator;
        Value schema;
        Reader reader;

        reader.parse(JsonSchema::constraints, schema);
        validator.Parse(schema, path);

        // Validate high level schema.
        validator.Validate(json, path);
        if(validator.HasErrors())
            throw BuildException(validator.GetErrors());

        // Loop through CVs.
        int i = 0;
        for(auto& m : json)
        {
            clist.push_back(BuildConstraint(m, comm, path + "/" + std::to_string(i)));
            ++i;
        }
    }

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virtual void SSAGES::Constraint::PostIntegration ( Snapshot *  snapshot, const CVList &  cvs  )

overridepure virtual

Method call post integration.

Parameters

snapshot	Pointer to current snapshot.
cvs	List of CVs.

Implemented in SSAGES::COPSSImage, and SSAGES::COPSS.

virtual void SSAGES::Constraint::PostSimulation ( Snapshot *  snapshot, const CVList &  cvs  )

overridepure virtual

Method call post simulation.

Parameters

snapshot	Pointer to current snapshot.
cvs	List of CVs.

Implemented in SSAGES::COPSSImage, and SSAGES::COPSS.

virtual void SSAGES::Constraint::PreSimulation ( Snapshot *  snapshot, const CVList &  cvs  )

overridepure virtual

Method call prior to simulation initiation.

Parameters

snapshot	Simulation snapshot.
cvs	List of CVs.

Implemented in SSAGES::COPSSImage, and SSAGES::COPSS.

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

• /home/cody/SSAGES/src/Constraints/Constraint.h
• /home/cody/SSAGES/src/Constraints/Constraint.cpp