113 lines
2.8 KiB
C++
113 lines
2.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(edip,PairEDIP)
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#else
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#ifndef LMP_PAIR_EDIP_H
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#define LMP_PAIR_EDIP_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairEDIP : public Pair {
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public:
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PairEDIP(class LAMMPS *);
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virtual ~PairEDIP();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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double init_one(int, int);
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void init_style();
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protected:
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struct Param {
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double A, B;
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double cutoffA, cutoffC, cutsq;
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double alpha, beta;
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double eta, gamm, lambda, mu, rho, sigma, Q0;
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double u1, u2, u3, u4;
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int ielement,jelement,kelement;
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};
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double *preInvR_ij;
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double *preExp3B_ij;
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double *preExp3BDerived_ij;
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double *preExp2B_ij;
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double *preExp2BDerived_ij;
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double *prePow2B_ij;
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double *preForceCoord;
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// grids
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double *cutoffFunction;
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double *cutoffFunctionDerived;
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double *pow2B;
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double *exp2B;
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double *exp3B;
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double *qFunctionGrid;
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double *expMinusBetaZeta_iZeta_iGrid;
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double *tauFunctionGrid;
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double *tauFunctionDerivedGrid;
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// this should be removed for multi species parameterization
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// since these parameters should be addressed through indexes
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// see also the PairEDIP::setup()
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double A;
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double B;
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double rho;
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double cutoffA;
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double cutoffC;
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double sigma;
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double lambda;
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double gamm;
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double eta;
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double Q0;
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double mu;
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double beta;
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double alpha;
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double u1;
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double u2;
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double u3;
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double u4;
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double cutmax; // max cutoff for all elements
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int nelements; // # of unique elements
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char **elements; // names of unique elements
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int ***elem2param; // mapping from element triplets to parameters
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int *map; // mapping from atom types to elements
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int nparams; // # of stored parameter sets
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int maxparam; // max # of parameter sets
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Param *params; // parameter set for an I-J-K interaction
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void allocate();
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void allocatePreLoops(void);
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void deallocatePreLoops(void);
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void allocateGrids(void);
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void deallocateGrids(void);
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void initGrids(void);
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void read_file(char *);
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void setup_params();
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};
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}
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#endif
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#endif
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