ATC version 2.0, date: Aug7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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rjones
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lib/atc/KernelFunction.h
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256
lib/atc/KernelFunction.h
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/** KernelFunction: Hardy smoothing */
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#ifndef KERNEL_FUNCTION_H
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#define KERNEL_FUNCTION_H
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#include <set>
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#include "LammpsInterface.h"
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#include "MatrixLibrary.h"
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namespace ATC {
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/**
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* @class KernelFunctionMgr
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* @brief Base class for managing kernels
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*/
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class KernelFunctionMgr {
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public:
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/** Static instance of this class */
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static KernelFunctionMgr * instance();
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class KernelFunction* function(char** arg, int nargs);
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protected:
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KernelFunctionMgr() {};
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~KernelFunctionMgr();
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private:
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static KernelFunctionMgr * myInstance_;
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set<KernelFunction*> pointerSet_;
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};
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/**
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* @class KernelFunction
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* @brief Base class for kernels for atom-continuum transfer
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*/
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class KernelFunction {
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public:
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// constructor
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KernelFunction(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunction() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const =0 ;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const =0 ;
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// bond function value via quadrature
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virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2) const;
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// localization-volume intercepts for bond calculation
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virtual void bond_intercepts(DENS_VEC& xa,
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DENS_VEC& xb, double &lam1, double &lam2) const;
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virtual bool node_contributes(DENS_VEC node) const;
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virtual bool in_support(DENS_VEC node) const;
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double inv_vol(void) const { return invVol_; }
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virtual double dimensionality_factor(void) const { return 1.; }
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protected:
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double invVol_; // normalization factor
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double Rc_, invRc_; // cutoff radius
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int nsd_ ; // number of dimensions
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/** pointer to lammps interface class */
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LammpsInterface * lammpsInterface_;
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/** periodicity flags and lengths */
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int periodicity[3];
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double box_bounds[2][3];
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double box_length[3];
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};
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/**
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* @class KernelFunctionStep
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* @brief Class for defining kernel function of a step with spherical support
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*/
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class KernelFunctionStep : public KernelFunction {
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public:
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// constructor
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KernelFunctionStep(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionStep() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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// bond function value
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virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2) const
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{ return lam2-lam1; }
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};
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/**
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* @class KernelFunctionCell
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* @brief Class for defining kernel function of a step with rectangular support
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* suitable for a rectangular grid
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*/
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class KernelFunctionCell : public KernelFunction {
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public:
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// constructor
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KernelFunctionCell(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionCell() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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// bond function value
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virtual double bond(DENS_VEC& xa, DENS_VEC&xb, double lam1, double lam2) const
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{return lam2 -lam1;}
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// bond intercept values : origin is the node position
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void bond_intercepts(DENS_VEC& xa, DENS_VEC& xb,
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double &lam1, double &lam2) const;
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bool node_contributes(DENS_VEC node) const;
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bool in_support(DENS_VEC dx) const;
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protected:
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double hx, hy, hz;
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DENS_VEC cellBounds_;
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};
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/**
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* @class KernelFunctionCubicSphere
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* @brief Class for defining kernel function of a cubic with spherical support
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*/
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class KernelFunctionCubicSphere : public KernelFunction {
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public:
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// constructor
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KernelFunctionCubicSphere(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionCubicSphere() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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};
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/**
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* @class KernelFunctionQuarticSphere
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* @brief Class for defining kernel function of a quartic with spherical support
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*/
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class KernelFunctionQuarticSphere : public KernelFunction {
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public:
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// constructor
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KernelFunctionQuarticSphere(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionQuarticSphere() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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};
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/**
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* @class KernelFunctionCubicCyl
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* @brief Class for defining kernel function of a cubic with cylindrical support
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*/
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class KernelFunctionCubicCyl : public KernelFunction {
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public:
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// constructor
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KernelFunctionCubicCyl(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionCubicCyl() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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virtual double dimensionality_factor(void) const { return 0.5; }
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};
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/**
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* @class KernelFunctionQuarticCyl
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* @brief Class for defining kernel function of a quartic with cylindrical support
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*/
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class KernelFunctionQuarticCyl : public KernelFunction {
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public:
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// constructor
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KernelFunctionQuarticCyl(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionQuarticCyl() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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virtual double dimensionality_factor(void) const { return 0.5; }
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};
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/**
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* @class KernelFunctionCubicBar
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* @brief Class for defining kernel function of a cubic with 1-dimensional (bar) support
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*/
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class KernelFunctionCubicBar : public KernelFunction {
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public:
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// constructor
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KernelFunctionCubicBar(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionCubicBar() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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virtual double dimensionality_factor(void) const { return 0.25; }
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};
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/**
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* @class KernelFunctionCubicBar
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* @brief Class for defining kernel function of a cubic with 1-dimensional (bar) support
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*/
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class KernelFunctionLinearBar : public KernelFunction {
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public:
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// constructor
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KernelFunctionLinearBar(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionLinearBar() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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virtual double dimensionality_factor(void) const { return 0.25; }
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};
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/**
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* @class KernelFunctionQuarticBar
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* @brief Class for defining kernel function of a quartic with 1-dimensional (bar) support
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*/
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class KernelFunctionQuarticBar : public KernelFunction {
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public:
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// constructor
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KernelFunctionQuarticBar(int nparameters, double* parameters);
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// destructor
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virtual ~KernelFunctionQuarticBar() {};
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// function value
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virtual double value(DENS_VEC& x_atom) const;
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// function derivative
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virtual void derivative(const DENS_VEC& x_atom, DENS_VEC& deriv) const;
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virtual double dimensionality_factor(void) const { return 0.25; }
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};
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};
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#endif
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