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lammps/src/fix_shake.h
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fix_shake.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_SHAKE_H
#define FIX_SHAKE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixShake : public Fix {
public:
FixShake(class LAMMPS *, int, char **);
~FixShake();
int setmask();
void init();
void setup(int);
void pre_neighbor();
void post_force(int);
void post_force_respa(int, int, int);
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_comm(int, int *, double *, int, int *);
void unpack_comm(int, int, double *);
int dof(int);
void reset_dt();
private:
int me,nprocs;
double PI;
double tolerance; // SHAKE tolerance
int max_iter; // max # of SHAKE iterations
int output_every; // SHAKE stat output every so often
int next_output; // timestep for next output
// settings from input command
int *bond_flag,*angle_flag; // bond/angle types to constrain
int *type_flag; // constrain bonds to these types
double *mass_list; // constrain bonds to these masses
int nmass;
double *bond_distance,*angle_distance; // constraint distances
int ifix_respa; // rRESPA fix needed by SHAKE
int nlevels_respa; // copies of needed rRESPA variables
int *loop_respa;
double *step_respa;
double **x,**v,**f; // local ptrs to atom class quantities
double *mass;
int *type;
int nlocal;
// atom-based arrays
int *shake_flag; // 0 if atom not in SHAKE cluster
// 1 = size 3 angle cluster
// 2,3,4 = size of bond-only cluster
int **shake_atom; // global IDs of atoms in cluster
// central atom is 1st
// lowest global ID is 1st for size 2
int **shake_type; // bondtype of each bond in cluster
// for angle cluster, 3rd value
// is angletype
double **xshake; // unconstrained atom coords
int vflag; // virial flag
double dtv,dtfsq; // timesteps for trial move
double dtf_inner,dtf_innerhalf; // timesteps for rRESPA trial move
int *list; // list of clusters to SHAKE
int nlist,maxlist; // size and max-size of list
// stat quantities
int *b_count,*b_count_all; // counts for each bond type
double *b_ave,*b_max,*b_min; // ave/max/min dist for each bond type
double *b_ave_all,*b_max_all,*b_min_all; // MPI summing arrays
int *a_count,*a_count_all; // ditto for angle types
double *a_ave,*a_max,*a_min;
double *a_ave_all,*a_max_all,*a_min_all;
void find_clusters();
void unconstrained_update();
void shake2(int);
void shake3(int);
void shake4(int);
void shake3angle(int);
void stats();
int bondfind(int, int, int);
int anglefind(int, int, int);
};
}
#endif
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