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fix_rattle.h
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Wed, Jul 31, 09:10

fix_rattle.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(rattle,FixRattle)
#else
#ifndef LMP_FIX_RATTLE_H
#define LMP_FIX_RATTLE_H
#include "fix.h"
#include "fix_shake.h"
namespace LAMMPS_NS {
class FixRattle : public FixShake {
public:
double **vp; // array for unconstrained velocities
double dtfv; // timestep for velocity update
int comm_mode; // mode for communication pack/unpack
FixRattle(class LAMMPS *, int, char **);
~FixRattle();
int setmask();
void init();
void post_force(int);
void post_force_respa(int, int, int);
void final_integrate();
void final_integrate_respa(int,int);
void coordinate_constraints_end_of_step();
double memory_usage();
void grow_arrays(int);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
void reset_dt();
private:
void update_v_half_nocons();
void update_v_half_nocons_respa(int);
void vrattle2(int m);
void vrattle3(int m);
void vrattle4(int m);
void vrattle3angle(int m);
void solve3x3exactly(const double a[][3], const double c[], double l[]);
void solve2x2exactly(const double a[][2], const double c[], double l[]);
// debugging methosd
bool check3angle(double ** v, int m, bool checkr, bool checkv);
bool check2(double **v, int m, bool checkr, bool checkv);
bool check3(double **v, int m, bool checkr, bool checkv);
bool check4(double **v, int m, bool checkr, bool checkv);
bool check_constraints(double **v, bool checkr, bool checkv);
void end_of_step();
};
}
#endif
#endif

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