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lammps/src/USER-LB/fix_lb_rigid_pc_sphere.h
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fix_lb_rigid_pc_sphere.h
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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(lb/rigid/pc/sphere,FixLbRigidPCSphere)
#else
#ifndef LMP_FIX_LB_RIGID_PC_SPHERE_H
#define LMP_FIX_LB_RIGID_PC_SPHERE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixLbRigidPCSphere : public Fix {
public:
FixLbRigidPCSphere(class LAMMPS *, int, char **);
virtual ~FixLbRigidPCSphere();
virtual int setmask();
virtual void init();
virtual void setup(int);
virtual void initial_integrate(int);
virtual void final_integrate();
virtual double compute_scalar();
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
void pre_neighbor();
int dof(int);
void reset_dt();
double compute_array(int, int);
private:
double **up;
double **up_old;
double *Gamma_MD;
double expminusdttimesgamma,DMDcoeff;
double expminusdttimesgammadiv2;
double force_factor,torque_factor;
double dtv,dtf;
int nbody; // # of rigid bodies
int *nrigid; // # of atoms in each rigid body
int *nrigid_shell;
double *masstotal; // total mass of each rigid body
double *masstotal_shell;
double *sphereradius;
double **xcm; // coords of center-of-mass of each rigid body
double **xcm_old;
double **vcm; // velocity of center-of-mass of each
double **ucm;
double **ucm_old;
double **fcm; // force on center-of-mass of each
double **fcm_old;
double **fcm_fluid;
double **omega; // angular momentum of each in space coords
double **torque; // torque on each rigid body in space coords
double **torque_old;
double **torque_fluid;
double **torque_fluid_old;
double **rotate;
imageint *imagebody; // image flags of xcm of each rigid body
double **fflag; // flag for on/off of center-of-mass force
double **tflag; // flag for on/off of center-of-mass torque
int *body; // which body each atom is part of (-1 if none)
double **sum,**all; // work vectors for each rigid body
int **remapflag; // PBC remap flags for each rigid body
double tfactor; // scale factor on temperature of rigid bodies
int inner_nodes; // ==1 if certain particle are inside the rigid
// body and should not interact with the fluid.
// ==0 otherwise.
int igroupinner; // specifies the particles which are inside the
// spherical rigid body, and do not interact with
// the fluid.
void set_xv();
void set_v();
void compute_up();
class FixLbFluid *fix_lb_fluid;
};
}
#endif
#endif
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