lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#ifdef PAIR_CLASS

PairStyle(resquared,PairRESquared)

#else

#ifndef LMP_PAIR_RESQUARED_H
#define LMP_PAIR_RESQUARED_H

#include "pair.h"

namespace LAMMPS_NS {

class PairRESquared : public Pair {
 public:
  PairRESquared(LAMMPS *lmp);
  virtual ~PairRESquared();
  virtual void compute(int, int);
  void settings(int, char **);
  void coeff(int, char **);
  virtual void init_style();
  double init_one(int, int);
  void write_restart(FILE *);
  void read_restart(FILE *);
  void write_restart_settings(FILE *);
  void read_restart_settings(FILE *);

 protected:
  enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};

  double cut_global;
  double **cut;

  double **shape1;           // per-type radii in x, y and z
  double **shape2;           // per-type radii in x, y and z SQUARED
  double *lshape;            // product of the radii
  double **well;             // well depth scaling along each axis
  double **epsilon,**sigma;  // epsilon and sigma values for atom-type pairs

  int **form;
  double **lj1,**lj2,**lj3,**lj4;
  double **offset;
  int *setwell;
  class AtomVecEllipsoid *avec;

  // per-particle temporaries for RE-squared calculation

  struct RE2Vars {
    // per particle precomputations for energy, force, torque

    double A[3][3];     // Rotation matrix (lab->body)
    double aTe[3][3];   // A'*E
    double gamma[3][3]; // A'*S^2*A

    // per particle precomputations for torque

    double sa[3][3];       // S^2*A;
    double lA[3][3][3];    // -A*rotation generator (x,y, or z)
    double lAtwo[3][3][3]; // A'*S^2*lA
    double lAsa[3][3][3];  // lAtwo+lA'*sa
  };

  void allocate();

  void precompute_i(const int i,RE2Vars &ws);
  double det_prime(const double m[3][3], const double m2[3][3]);
  double resquared_analytic(const int i, const int j,
                            const RE2Vars &wi, const RE2Vars &wj,
                            const double *r, const double rsq,
                            double *fforce, double *ttor,
                            double *rtor);
  double resquared_lj(const int i, const int j, const RE2Vars &wi,
                      const double *r, const double rsq, double *fforce,
                      double *ttor, bool calc_torque);

  double cr60;         // 60^1/3
  double b_alpha;      // 45/56
  double solv_f_a;     // 3.0/(4.0*PI*-36)
  double solv_f_r;     // 3.0/(4.0*PI*2025)
};

}
#endif
#endif

/* ERROR/WARNING messages:

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Incorrect args for pair coefficients

Self-explanatory.  Check the input script or data file.

E: Pair resquared requires atom style ellipsoid

Self-explanatory.

E: Pair resquared requires atoms with same type have same shape

Self-explanatory.

E: Pair resquared epsilon a,b,c coeffs are not all set

Self-explanatory.

E: Pair resquared epsilon and sigma coeffs are not all set

Self-explanatory.

E: Bad matrix inversion in mldivide3

This error should not occur unless the matrix is badly formed.

*/