SSAGES::BoxVolumeCV Class Reference

Collective variable on the volume of a box. More...

#include <BoxVolumeCV.h>

Inheritance diagram for SSAGES::BoxVolumeCV:

Public Member Functions
	BoxVolumeCV ()
	Constructor.
void	Initialize (const Snapshot &snapshot) override
	Initialize the CV.
void	Evaluate (const Snapshot &snapshot) override
	Evaluate the CV. More...
Public Member Functions inherited from SSAGES::CollectiveVariable
	CollectiveVariable ()
	Constructor.
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.
const std::array< double, 2 > &	GetBoundaries ()
	Get CV boundaries. More...
virtual double	GetDifference (double location) const

Static Public Member Functions
static BoxVolumeCV *	Build (const Json::Value &json, const std::string &path)
Static Public Member Functions inherited from SSAGES::CollectiveVariable
static CollectiveVariable *	BuildCV (const Json::Value &json, const std::string &path)
	Set up collective variable. More...

Additional Inherited Members
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

Collective variable on the volume of a box.

Collective variable on the volume of a box.

Definition at line 36 of file BoxVolumeCV.h.

Member Function Documentation

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

inlineoverride

Evaluate the CV.

Parameters

snapshot

Current simulation snapshot.

Definition at line 52 of file BoxVolumeCV.h.

References SSAGES::CollectiveVariable::boxgrad_, SSAGES::Snapshot::GetCommunicator(), SSAGES::Snapshot::GetNumAtoms(), SSAGES::Snapshot::GetVolume(), SSAGES::CollectiveVariable::grad_, and SSAGES::CollectiveVariable::val_.

        {
            // Fill empty gradient. 
            auto n = snapshot.GetNumAtoms();
            std::fill(grad_.begin(), grad_.end(), Vector3{0,0,0});
            grad_.resize(n, Vector3{0,0,0});

            val_ = snapshot.GetVolume();
            if(snapshot.GetCommunicator().rank() == 0)
                boxgrad_ = val_*Matrix3::Identity();
        }

Here is the call graph for this function:

---

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

• /home/cody/SSAGES/src/CVs/BoxVolumeCV.h