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lammps/src/USER-MISC/fix_filter_corotate.h
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fix_filter_corotate.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Lukas Fath (KIT)
some subroutines are from fix_shake.cpp
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(filter/corotate,FixFilterCorotate)
#else
#ifndef LMP_FIX_FILTER_COROTATE_H
#define LMP_FIX_FILTER_COROTATE_H
#include "fix.h"
namespace LAMMPS_NS
{
class FixFilterCorotate : public Fix
{
public:
FixFilterCorotate(class LAMMPS *, int, char **);
~FixFilterCorotate();
void setup(int);
void setup_pre_neighbor();
void pre_neighbor();
void setup_pre_force_respa(int,int);
// void setup_post_force_respa(int,int);
void pre_force_respa(int, int, int);
void post_force_respa(int, int, int);
void init();
int setmask();
double compute_array(int,int);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
void grow_arrays(int );
double memory_usage();
void copy_arrays(int, int, int);
void set_arrays(int);
void update_arrays(int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
protected:
int me,nprocs;
int flevel; //filtered respa level
double **help2; //temp derivative
double **x_store; //temp for atom->x
double *g; //temp for derivative
double*n1,*n2,*n3, *del1, *del2,*del3;
double**dn1dx,**dn2dx,**dn3dx;
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; // # of masses in mass_list
int molecular; // copy of atom->molecular
double *bond_distance,*angle_distance; // constraint distances
int nlevels_respa; // copies of needed rRESPA variables
double **x,**v,**f; // local ptrs to atom class quantities
double *mass,*rmass;
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
tagint **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
int *nshake; // count
int *list; // list of clusters to SHAKE
int nlist,maxlist; // size and max-size of list
double ***clist_derv; //stores derivative
double **clist_q0; //stores reference config
int *clist_nselect1, *clist_nselect2; //stores length of each selec. list
int **clist_select1, **clist_select2; //stores selection lists
void find_clusters();
int masscheck(double);
void filter_inner();
void filter_outer();
void general_cluster(int,int);
void stats();
int bondtype_findset(int, tagint, tagint, int);
int angletype_findset(int, tagint, tagint, int);
// callback functions for ring communication
static void ring_bonds(int, char *, void *);
static void ring_nshake(int, char *, void *);
static void ring_shake(int, char *, void *);
int sgn(double val) {
return (0 < val) - (val < 0);
};
};
}
#endif
#endif
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