PotentialBase Class Reference

The base class from which all specific potentials are derived from. More...

#include <potential.h>

Inheritance diagram for PotentialBase:

Public Member Functions
	PotentialBase ()
	Constructor.
virtual	~PotentialBase ()
	Destructor.
virtual double	V (const dVec &)
	The potential.
virtual double	V (const dVec &, const dVec &)
	The effective potential for the pair product approximation.
virtual dVec	gradV (const dVec &)
	The gradient of the potential.
virtual double	grad2V (const dVec &)
	Grad^2 of the potential.
virtual double	dVdlambda (const dVec &, const dVec &)
	The derivative of the effective potential with respect to lambda and tau.
virtual double	dVdtau (const dVec &, const dVec &)
virtual Array< dVec, 1 >	initialConfig (const Container *, MTRand &, const int)
	Default Initial configuration of particles. More...
void	output (const double)
	A debug method that output's the potential to a supplied separation. More...
virtual Array< double, 1 >	getExcLen ()
	Array to hold data elements. More...

Data Fields
double	tailV
	Tail correction factor.

Protected Member Functions
double	deltaSeparation (double sep1, double sep2) const
	Return the minimum image difference for 1D separations.

Detailed Description

The base class from which all specific potentials are derived from.

This class contains methods which return the actual value of the potential, an effective potential related to the pair product approximation, one which returns the gradient of the potential and a final one which generates a sensible initial particle configuration. We require knowledge of both the interaction as well as external potential to run the simulation.

Definition at line 32 of file potential.h.

Member Function Documentation

getExcLen()

Array< double, 1 > PotentialBase::getExcLen ( )

virtual

Array to hold data elements.

Initialize getExcLen method.

This is only used for Gasparini potential, could probably be better.

Reimplemented in Gasparini_1_Potential.

Definition at line 135 of file potential.cpp.

                                         {
    /* The particle configuration */
    Array<double,1> excLens(0);
    return excLens;
}

initialConfig()

Array< dVec, 1 > PotentialBase::initialConfig ( const Container *  boxPtr, MTRand &  random, const int  numParticles  )

virtual

Default Initial configuration of particles.

Return an initial particle configuration.

The default version creates a list of particle positions in an equally spaced grid.

Reimplemented in GrapheneLUT3DPotential, GrapheneLUTPotential, GraphenePotential, Gasparini_1_Potential, FixedAzizPotential, LJHourGlassPotential, LJCylinderPotential, PlatedLJCylinderPotential, and HarmonicPotential.

Definition at line 41 of file potential.cpp.

                                {
 
    /* The particle configuration */
    Array<dVec,1> initialPos(numParticles);
    initialPos = 0.0;
 
    /* Get the linear size per particle, and the number of particles */
    double initSide = pow((1.0*numParticles/boxPtr->volume),-1.0/(1.0*NDIM));
 
    /* We determine the number of initial grid boxes there are in 
     * in each dimension and compute their size */
    int totNumGridBoxes = 1;
    iVec numNNGrid;
    dVec sizeNNGrid;
 
    for (int i = 0; i < NDIM; i++) {
        numNNGrid[i] = static_cast<int>(ceil((boxPtr->side[i] / initSide) - EPS));
 
        /* Make sure we have at least one grid box */
        if (numNNGrid[i] < 1)
            numNNGrid[i] = 1;
 
        /* Compute the actual size of the grid */
        sizeNNGrid[i] = boxPtr->side[i] / (1.0 * numNNGrid[i]);
 
        /* Determine the total number of grid boxes */
        totNumGridBoxes *= numNNGrid[i];
    }
 
    /* Now, we place the particles at the middle of each box */
    PIMC_ASSERT(totNumGridBoxes>=numParticles);
    dVec pos;
    for (int n = 0; n < totNumGridBoxes; n++) {
 
        iVec gridIndex;
        for (int i = 0; i < NDIM; i++) {
            int scale = 1;
            for (int j = i+1; j < NDIM; j++) 
                scale *= numNNGrid[j];
            gridIndex[i] = (n/scale) % numNNGrid[i];
        }
 
        for (int i = 0; i < NDIM; i++) 
            pos[i] = (gridIndex[i]+0.5)*sizeNNGrid[i] - 0.5*boxPtr->side[i];
 
        boxPtr->putInside(pos);
 
        if (n < numParticles)
            initialPos(n) = pos;
        else 
            break;
    }
 
    return initialPos;
}

Here is the call graph for this function:

Here is the caller graph for this function:

output()

void PotentialBase::output

(

const double

maxSep

)

A debug method that output's the potential to a supplied separation.

Ouptut the potential.

For use during comparison and debugging, we output the potential out to a supplied separation.

Parameters

maxSep

the maximum separation

Definition at line 106 of file potential.cpp.

                                              {
    dVec sep;
    sep = 0.0;
    for (double d = 0; d < maxSep; d+= (maxSep/1.0E6)) {
        sep[0] = d;
        communicate()->file("debug")->stream() 
            << format("%16.12E\t%16.12E\n") % d % V(sep);
    }
}

Here is the call graph for this function:

---

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

• include/potential.h
• src/potential.cpp