SSAGES::MockCV Class Reference

Mock collective variable for testing purposes. More...

#include <MockCV.h>

Inheritance diagram for SSAGES::MockCV:

Public Member Functions
	MockCV (double value, const Vector3 &grad, double upper, double lower)
	Constructor. More...
void	Initialize (const Snapshot &snapshot) override
	Initialize necessary variables. More...
void	Evaluate (const Snapshot &snapshot) override
	Evaluate the CV. More...
Public Member Functions inherited from SSAGES::CollectiveVariable
	CollectiveVariable ()
	Constructor.
virtual	~CollectiveVariable ()
	Destructor.
virtual void	Initialize (const class Snapshot &)
	Initialize CV. More...
virtual void	Evaluate (const class Snapshot &)=0
	Evaluate CV. More...
double	GetValue () const
	Get current value of the CV. More...
virtual double	GetMinimumImage (double) const
	Returns the minimum image of a CV based on the input location. More...
virtual double	GetPeriodicValue (double location) const
	Apply periodic boundaries to a given value. More...
const std::vector< Vector3 > &	GetGradient () const
	Get current gradient of the CV. More...
const Matrix3 &	GetBoxGradient () const
	Get gradient contribution to box. More...
const std::array< double, 2 > &	GetBoundaries ()
	Get CV boundaries. More...
virtual double	GetDifference (double location) const

Private Attributes
Vector3	usergrad_
	User defined gradient vector.

Additional Inherited Members
Static Public Member Functions inherited from SSAGES::CollectiveVariable
static CollectiveVariable *	BuildCV (const Json::Value &json, const std::string &path)
	Set up collective variable. More...
Protected Attributes inherited from SSAGES::CollectiveVariable
std::vector< Vector3 >	grad_
	Gradient vector dCv/dxi.
Matrix3	boxgrad_
	Gradient w.r.t box vectors dCv/dHij.
double	val_
	Current value of CV.
std::array< double, 2 >	bounds_
	Bounds on CV.

Detailed Description

Mock collective variable for testing purposes.

Definition at line 31 of file MockCV.h.

Constructor & Destructor Documentation

MockCV()

SSAGES::MockCV::MockCV ( double  value, const Vector3 &  grad, double  upper, double  lower  )

inline

Constructor.

Parameters

value	Value the Mock CV will return.
grad	Gradient vector the Mock CV will return.
upper	Value for the upper bound of the CV.
lower	Value for the lower bound of the CV.

Construct a mock CV

Definition at line 48 of file MockCV.h.

                                                                              :
        usergrad_(grad)
        {
            val_ = value;
            bounds_ = {{upper, lower}};
        }

References SSAGES::CollectiveVariable::bounds_, and SSAGES::CollectiveVariable::val_.

Member Function Documentation

Evaluate()

void SSAGES::MockCV::Evaluate ( const Snapshot &  snapshot )

inlineoverride

Evaluate the CV.

Parameters

snapshot

Current simulation snapshot.

Definition at line 70 of file MockCV.h.

        {
 
        }

Initialize()

void SSAGES::MockCV::Initialize ( const Snapshot &  snapshot )

inlineoverride

Initialize necessary variables.

Parameters

snapshot

Current simulation snapshot.

Definition at line 59 of file MockCV.h.

        {
            // Initialize gradient
            auto n = snapshot.GetPositions().size();
            grad_.resize(n, usergrad_);
        }

References SSAGES::Snapshot::GetPositions(), SSAGES::CollectiveVariable::grad_, and usergrad_.

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

• /home/michael/development/SSAGES/src/CVs/MockCV.h