FixedPositionLJPotential Class Reference

Returns Lennard-Jones potential between adatoms and fixed postions in FILENAME. More...

#include <potential.h>

Inheritance diagram for FixedPositionLJPotential:

Collaboration diagram for FixedPositionLJPotential:

Public Member Functions
	FixedPositionLJPotential (const double, const double, const Container *)
	Constructor.
	~FixedPositionLJPotential ()
	Destructor.
double	V (const dVec &r)
	Return the value of the van der Waals' interaction between a graphene sheet and a helium adatom at a position, r, above the sheet. More...
Public Member Functions inherited from PotentialBase
	PotentialBase ()
	Constructor.
virtual	~PotentialBase ()
	Destructor.
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...

Additional Inherited Members
Data Fields inherited from PotentialBase
double	tailV
	Tail correction factor.
Protected Member Functions inherited from PotentialBase
double	deltaSeparation (double sep1, double sep2) const
	Return the minimum image difference for 1D separations.

Detailed Description

Returns Lennard-Jones potential between adatoms and fixed postions in FILENAME.

Author: Nathan Nichols Returns the potential energy resulting from interaction between adatom and fixed positions given in FILENAME.

Definition at line 961 of file potential.h.

Member Function Documentation

V()

double FixedPositionLJPotential::V ( const dVec &  r )

virtual

Return the value of the van der Waals' interaction between a graphene sheet and a helium adatom at a position, r, above the sheet.

Parameters

r	the position of a helium particle

Returns

the van der Waals' potential for graphene-helium

Reimplemented from PotentialBase.

Definition at line 742 of file potential.cpp.

                                                {
 
    /* Notes: for now I hard-code the potential at 1.5 \AA and a LJ-cutoff of
     * 20 \AA */
    
    if (r[NDIM-1] < (-0.5*Lz + 1.5) )
        return 87292.0;
 
    else if (r[NDIM-1] > 0.0)
        return 0.0;
 
    double v = 0.0;
    double sor = 0.0;
    double x = 0.0;
    dVec sep;
    for (int i = 0; i < numFixedParticles; i++) { 
        sep[0] = fixedParticles(i)[0] - r[0];
        sep[1] = fixedParticles(i)[1] - r[1];
        boxPtr->putInBC(sep);
        sep[2] = fixedParticles(i)[2] - r[2];
        x = sqrt(dot(sep,sep));
        if (x < 20.0) {
            sor = sigma/x;
            v += pow(sor,12)-pow(sor,6);
        }
    }
    return 4.0*epsilon*v;
}

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

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