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/polyhedron,FixWallBodyPolyhedron)

#else

#ifndef LMP_FIX_WALL_BODY_POLYHERON_H
#define LMP_FIX_WALL_BODY_POLYHERON_H

#include "fix.h"

namespace LAMMPS_NS {

class FixWallBodyPolyhedron : public Fix {
 public:
  FixWallBodyPolyhedron(class LAMMPS *, int, char **);
  virtual ~FixWallBodyPolyhedron();
  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,c_n,c_t;
  double lo,hi,cylradius;
  double amplitude,period,omega;
  double dt;
  int time_origin;

  class AtomVecBody *avec;
  class BodyRoundedPolyhedron *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 **face;      // list of all edge for all bodies
  int nface;          // number of faces in list
  int facmax;         // allocated size of face list
  int *facnum;        // number of faces per line, 0 if uninit
  int *facfirst;      // index of first face per each line
  int facnummax;      // allocated size of facnum,facfirst vectors

  double *enclosing_radius; // enclosing radii for all bodies
  double *rounded_radius;   // rounded radii for all bodies

  void body2space(int);

  int edge_against_wall(int ibody, double wall_pos, int side, double* vwall,
     double** x, double** f, double** torque, Contact* contact_list,
     int &num_contacts, double* facc);
  int sphere_against_wall(int i, double wall_pos, int side, double* vwall,
     double** x, double** v, double** f, double** angmom, double** torque);

  int compute_distance_to_wall(int ibody, int edge_index, double *xmi,
                               double rounded_radius_i, double wall_pos, int side,
                               double* vwall, int &contact);
  double contact_separation(const Contact& c1, const Contact& c2);
  void contact_forces(int ibody, double j_a, double *xi, double *xj,
                      double delx, double dely, double delz,
                      double fx, double fy, double fz, double** x, double** v,
                      double** angmom, double** f, double** torque, double* vwall);

  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/polyhedron requires atom style body rounded/polyhedron

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.

*/