Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/src/bond_zero.cpp
2fe1d1b90451lammm-devel

Last Change
Raw File

bond_zero.cpp
View Options

/* ----------------------------------------------------------------------
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: Carsten Svaneborg (SDU)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "bond_zero.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
BondZero::BondZero(LAMMPS *lmp) : Bond(lmp), coeffflag(1) {}
/* ---------------------------------------------------------------------- */
BondZero::~BondZero()
{
if (allocated && !copymode) {
memory->destroy(setflag);
memory->destroy(r0);
}
}
/* ---------------------------------------------------------------------- */
void BondZero::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
}
/* ---------------------------------------------------------------------- */
void BondZero::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1))
error->all(FLERR,"Illegal bond_style command");
if (narg == 1) {
if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
else error->all(FLERR,"Illegal bond_style command");
}
}
/* ---------------------------------------------------------------------- */
void BondZero::allocate()
{
allocated = 1;
int n = atom->nbondtypes;
memory->create(r0,n+1,"bond:r0");
memory->create(setflag,n+1,"bond:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
/* ----------------------------------------------------------------------
set coeffs for one or more types
------------------------------------------------------------------------- */
void BondZero::coeff(int narg, char **arg)
{
if ((narg < 1) || (coeffflag && narg > 2))
error->all(FLERR,"Incorrect args for bond coefficients");
if (!allocated) allocate();
int ilo,ihi;
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
double r0_one = 0.0;
if (coeffflag && (narg == 2))
r0_one = force->numeric(FLERR,arg[1]);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
setflag[i] = 1;
r0[i] = r0_one;
count++;
}
if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients");
}
/* ----------------------------------------------------------------------
return an equilbrium bond length
------------------------------------------------------------------------- */
double BondZero::equilibrium_distance(int i)
{
return r0[i];
}
/* ----------------------------------------------------------------------
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
void BondZero::write_restart(FILE *fp) {
fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp);
}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
void BondZero::read_restart(FILE *fp)
{
allocate();
if (comm->me == 0) {
fread(&r0[1],sizeof(double),atom->nbondtypes,fp);
}
MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world);
for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void BondZero::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nbondtypes; i++)
fprintf(fp,"%d %g\n",i,r0[i]);
}
/* ---------------------------------------------------------------------- */
double BondZero::single(int type, double rsq, int i, int j,
double &fforce)
{
return 0.0;
}
c4science · Help