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(nve/dotc/langevin,FixNVEDotcLangevin)

#else

#ifndef LMP_FIX_NVE_DOTC_LANGEVIN_H
#define LMP_FIX_NVE_DOTC_LANGEVIN_H

#include "fix_nve.h"

namespace LAMMPS_NS {

class FixNVEDotcLangevin : public FixNVE {
 public:
  FixNVEDotcLangevin(class LAMMPS *, int, char **);
  virtual ~FixNVEDotcLangevin();
  void init();
  void initial_integrate(int);
  void final_integrate();

 private:
  double dt,dthlf,dthlfm,dtqrt;
  // conversion from 3-vector in space frame to 4-vector in body frame
  inline void vec3_to_vec4(const double * q, const double * v3, double * v4)
  {
    v4[0] = -q[1]*v3[0] - q[2]*v3[1] - q[3]*v3[2];
    v4[1] =  q[0]*v3[0] + q[3]*v3[1] - q[2]*v3[2];
    v4[2] = -q[3]*v3[0] + q[0]*v3[1] + q[1]*v3[2];
    v4[3] =  q[2]*v3[0] - q[1]*v3[1] + q[0]*v3[2];
  }
  // conversion from 4-vector in body frame to 3-vector in space frame
  inline void vec4_to_vec3(const double * q, const double * v4, double * v3)
  {
    v3[0] = -q[1]*v4[0] + q[0]*v4[1] - q[3]*v4[2] + q[2]*v4[3];
    v3[1] = -q[2]*v4[0] + q[3]*v4[1] + q[0]*v4[2] - q[1]*v4[3];
    v3[2] = -q[3]*v4[0] - q[2]*v4[1] + q[1]*v4[2] + q[0]*v4[3];
  }
 protected:
  int seed;
  class AtomVecEllipsoid *avec;
  double t_start,t_stop,t_period,t_target,tsqrt;
  double gamma,Gamma,ascale;
  double M,gfactor1,gfactor2;
  double gfactor3[3],gfactor4[3],gfactor5[3];
  class RanMars *random;
  void compute_target();
};

}
#endif
#endif

/* ERROR/WARNING messages:

E: Compute nve/dotc/langevin requires atom style ellipsoid

Self-explanatory.

E: Fix nve/dotc/langevin requires extended particles

This fix can only be used for particles with a shape setting.

*/