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 FIX_CLASS

FixStyle(wall/body/polygon,FixWallBodyPolygon)

#else

#ifndef LMP_FIX_WALL_BODY_POLYGON_H
#define LMP_FIX_WALL_BODY_POLYGON_H

#include "fix.h"

namespace LAMMPS_NS {

class FixWallBodyPolygon : public Fix {
 public:
  FixWallBodyPolygon(class LAMMPS *, int, char **);
  virtual ~FixWallBodyPolygon();
  int setmask();
  void init();
  void setup(int);
  virtual void post_force(int);
  void reset_dt();

  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:
  int wallstyle,pairstyle,wiggle,axis;
  double kn;          // normal repulsion strength
  double c_n;         // normal damping coefficient
  double c_t;         // tangential damping coefficient
  double lo,hi,cylradius;
  double amplitude,period,omega;
  double dt;
  int time_origin;

  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

  void body2space(int);

  int vertex_against_wall(int ibody, double wall_pos, double** x,
                          double** f, double** torque, int side,
                          Contact* contact_list, int &num_contacts,
                          double* facc);

  int compute_distance_to_wall(double* x0, double rradi, double wall_pos,
                               int side, double &d, double hi[3], int &contact);
  double contact_separation(const Contact& c1, const Contact& c2);
  void contact_forces(Contact& contact, double j_a, double** x,
                      double** v, double** angmom, double** f, double** torque,
                      double* vwall, double* facc);
  void sum_torque(double* xm, double *x, double fx,
                  double fy, double fz, double* torque);
  void total_velocity(double* p, double *xcm, double* vcm, double *angmom,
                      double *inertia, double *quat, double* vi);
  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: Fix wall/body/polygon requires atom style body rounded/polygon

Self-explanatory.

E: Cannot use wall in periodic dimension

Self-explanatory.

E: Cannot wiggle and shear fix wall/body/polygon

Cannot specify both options at the same time.

E: Invalid wiggle direction for fix wall/body/polygon

Self-explanatory.

E: Fix wall/body/polygon is incompatible with Pair style

Must use a body pair style to define the parameters needed for
this fix.

*/