40 lines
1.1 KiB
C++
Executable File
40 lines
1.1 KiB
C++
Executable File
/* ----------------------------------------------------------------------
|
|
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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifndef FIX_NVT_ASPHERE_H
|
|
#define FIX_NVT_ASPHERE_H
|
|
|
|
#include "fix_nvt.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixNVTASphere : public FixNVT {
|
|
public:
|
|
FixNVTASphere(class LAMMPS *, int, char **);
|
|
void init();
|
|
void initial_integrate(int);
|
|
void final_integrate();
|
|
void reset_dt();
|
|
|
|
private:
|
|
double dtq;
|
|
|
|
void richardson(double *, double *, double *);
|
|
void omega_from_mq(double *, double *, double *, double *);
|
|
void calculate_inertia(double mass, double *shape, double *inertia);
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|