132 lines
3.7 KiB
C++
Executable File
132 lines
3.7 KiB
C++
Executable File
/* ----------------------------------------------------------------------
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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(resquared,PairRESquared)
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#else
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#ifndef LMP_PAIR_RESQUARED_H
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#define LMP_PAIR_RESQUARED_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairRESquared : public Pair {
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public:
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PairRESquared(LAMMPS *lmp);
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virtual ~PairRESquared();
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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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virtual void init_style();
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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protected:
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enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
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double cut_global;
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double **cut;
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double **shape1; // per-type radii in x, y and z
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double **shape2; // per-type radii in x, y and z SQUARED
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double *lshape; // product of the radii
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double **well; // well depth scaling along each axis
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double **epsilon,**sigma; // epsilon and sigma values for atom-type pairs
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int **form;
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double **lj1,**lj2,**lj3,**lj4;
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double **offset;
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int *setwell;
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class AtomVecEllipsoid *avec;
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// per-particle temporaries for RE-squared calculation
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struct RE2Vars {
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// per particle precomputations for energy, force, torque
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double A[3][3]; // Rotation matrix (lab->body)
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double aTe[3][3]; // A'*E
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double gamma[3][3]; // A'*S^2*A
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// per particle precomputations for torque
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double sa[3][3]; // S^2*A;
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double lA[3][3][3]; // -A*rotation generator (x,y, or z)
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double lAtwo[3][3][3]; // A'*S^2*lA
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double lAsa[3][3][3]; // lAtwo+lA'*sa
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};
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void allocate();
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void precompute_i(const int i,RE2Vars &ws);
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double det_prime(const double m[3][3], const double m2[3][3]);
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double resquared_analytic(const int i, const int j,
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const RE2Vars &wi, const RE2Vars &wj,
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const double *r, const double rsq,
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double *fforce, double *ttor,
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double *rtor);
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double resquared_lj(const int i, const int j, const RE2Vars &wi,
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const double *r, const double rsq, double *fforce,
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double *ttor, bool calc_torque);
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double cr60; // 60^1/3
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double b_alpha; // 45/56
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double solv_f_a; // 3.0/(4.0*PI*-36)
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double solv_f_r; // 3.0/(4.0*PI*2025)
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Pair resquared requires atom style ellipsoid
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Self-explanatory.
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: Pair resquared requires atoms with same type have same shape
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Self-explanatory.
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E: Pair resquared epsilon a,b,c coeffs are not all set
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Self-explanatory.
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E: Pair resquared epsilon and sigma coeffs are not all set
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Self-explanatory.
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E: Bad matrix inversion in mldivide3
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This error should not occur unless the matrix is badly formed.
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*/
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