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(body/rounded/polygon,PairBodyRoundedPolygon)

#else

#ifndef LMP_PAIR_BODY_ROUNDED_POLYGON_H
#define LMP_PAIR_BODY_ROUNDED_POLYGON_H

#include "pair.h"

namespace LAMMPS_NS {

class PairBodyRoundedPolygon : public Pair {
 public:
  PairBodyRoundedPolygon(class LAMMPS *);
  ~PairBodyRoundedPolygon();
  void compute(int, int);
  void settings(int, char **);
  void coeff(int, char **);
  void init_style();
  double init_one(int, int);

  struct Contact {
    int ibody, jbody; // body (i.e. atom) indices (not tags)
    int vertex;       // vertex of the first polygon
    int edge;         // edge of the second polygon
    double xv[3];     // coordinates of the vertex
    double xe[3];     // coordinates of the projection of the vertex on the edge
    double separation;// separation at contact
  };

 protected:
  double **k_n;       // normal repulsion strength
  double **k_na;      // normal attraction strength
  double c_n;         // normal damping coefficient
  double c_t;         // tangential damping coefficient
  double mu;          // normal friction coefficient during gross sliding
  double delta_ua;    // contact line (area for 3D models) modification factor
  double cut_inner;   // cutoff for interaction between vertex-edge surfaces

  class AtomVecBody *avec;
  class BodyRoundedPolygon *bptr;

  double **discrete;  // list of all sub-particles for all bodies
  int ndiscrete;      // number of discretes in list
  int dmax;           // allocated size of discrete list
  int *dnum;          // number of discretes per line, 0 if uninit
  int *dfirst;        // index of first discrete per each line
  int nmax;           // allocated size of dnum,dfirst vectors

  double **edge;      // list of all edge for all bodies
  int nedge;          // number of edge in list
  int edmax;          // allocated size of edge list
  int *ednum;         // number of edges per line, 0 if uninit
  int *edfirst;       // index of first edge per each line
  int ednummax;       // allocated size of ednum,edfirst vectors

  double *enclosing_radius; // enclosing radii for all bodies
  double *rounded_radius;   // rounded radii for all bodies
  double *maxerad;          // per-type maximum enclosing radius

  void allocate();
  void body2space(int);

  // sphere-sphere interaction
  void sphere_against_sphere(int i, int j, double delx, double dely, double delz,
                             double rsq, double k_n, double k_na,
                             double** x, double** v, double** f, int evflag);
  // vertex-edge interaction
  int vertex_against_edge(int i, int j, double k_n, double k_na,
                          double** x, double** f, double** torque,
                          tagint* tag, Contact* contact_list,
                          int &num_contacts, double &evdwl, double* facc);
  // compute distance between a point and an edge from another body
  int compute_distance_to_vertex(int ibody, int edge_index, double* xmi,
                                 double rounded_radius, double* x0,
                                 double x0_rounded_radius, double cut_inner,
                                 double &d, double hi[3], double &t,
                                 int &contact);
  // compute contact forces if contact points are detected
  void contact_forces(Contact& contact, double j_a,
                      double** x, double** v, double** angmom, double** f,
                      double** torque, double &evdwl, double* facc);

  // compute the separation between two contacts
  double contact_separation(const Contact& c1, const Contact& c2);

  // accumulate torque to a body given a force at a given point
  void sum_torque(double* xm, double *x, double fx,
                  double fy, double fz, double* torque);
  // helper functions
  int opposite_sides(double* x1, double* x2, double* a, double* b);
  void total_velocity(double* p, double *xcm, double* vcm, double *angmom,
                      double *inertia, double *quat, double* vi);
  inline void distance(const double* x2, const double* x1, double& r);
};

}

#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 body/rounded/polygon requires atom style body rounded/polygon

Self-explanatory.

E: Pair body requires body style rounded/polygon

This pair style is specific to the rounded/polygon body style.

*/