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fix_cohesive.h
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fix_cohesive.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http:https://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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(cohesive,FixCohe)
#else
#ifndef LMP_FIX_COHESIVE_H
#define LMP_FIX_COHESIVE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixCohe : public Fix {
public:
FixCohe(class LAMMPS *, int, char **);
// ~FixCohe();
int setmask();
void init();
void init_list(int, class NeighList *);
void setup();
void min_setup();
virtual void post_force(int);
virtual void post_force_respa(int, int, int);
virtual void min_post_force(int);
void extract_cohe(int *, double *, double *, double *, double *);
double smax; //maximum seperatioin for force cutoff
void compute_local();
double ah; //Hammaker constant
double lam; // London retardation wavelength
double smin; //minimum separation
private:
int opt; //option for cohesive force model
int nlevels_respa;
int nmax, nvalues;
int npairs;
bigint laststep;
bigint laststep_local;
class NeighList *list;
int count_pairs(int flag); // Count number of cohesive interactions for a particle
void reallocate(int n);
void calc_pairs();
};
}
#endif
#endif