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lammps/src/fix_rigid.h
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fix_rigid.h
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/* ----------------------------------------------------------------------
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_RIGID_H
#define FIX_RIGID_H
#include "fix.h"
namespace LAMMPS_NS {
class FixRigid : public Fix {
public:
FixRigid(class LAMMPS *, int, char **);
~FixRigid();
int setmask();
void init();
void setup();
void initial_integrate();
void final_integrate();
void initial_integrate_respa(int, int);
void final_integrate_respa(int);
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
void pre_neighbor();
int dof(int);
void deform(int);
private:
double dtv,dtf,dtq;
double *step_respa;
int pressure_flag;
int triclinic;
int nbody; // # of rigid bodies
int *nrigid; // # of atoms in each rigid body
double *masstotal; // total mass of each rigid body
double **xcm; // coords of center-of-mass of each rigid body
double **vcm; // velocity of center-of-mass of each
double **fcm; // force on center-of-mass of each
double **inertia; // 3 principal components of inertia of each
double **ex_space,**ey_space,**ez_space;
// principal axes of each in space coords
double **angmom; // angular momentum of each in space coords
double **omega; // angular velocity of each in space coords
double **torque; // torque on each rigid body in space coords
double **quat; // quaternion of each rigid body
int *image; // image flags of xcm of each rigid body
int *body; // which body each atom is part of (-1 if none)
double **displace; // displacement of each atom in body coords
double **sum,**all; // work vectors for each rigid body
int **remapflag; // PBC remap flags for each rigid body
int jacobi(double **, double *, double **);
void rotate(double **, int, int, int, int, double, double);
void qcreate(double **, double *);
void multiply(double *, double *, double *);
void normalize(double *);
void richardson(double *, double *, double *, double *,
double *, double *, double *);
void omega_from_mq(double *, double *, double *,
double *, double *, double *);
void exyz_from_q(double *, double *, double *, double *);
void set_xv(int);
void set_v(int);
};
}
#endif
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