Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/src/improper_zero.cpp
35753b8f089elammm-devel

Last Change
Raw File

improper_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 "improper_zero.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ImproperZero::ImproperZero(LAMMPS *lmp) : Improper(lmp), coeffflag(1) {}
/* ---------------------------------------------------------------------- */
ImproperZero::~ImproperZero()
{
if (allocated && !copymode) {
memory->destroy(setflag);
}
}
/* ---------------------------------------------------------------------- */
void ImproperZero::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = 0;
}
/* ---------------------------------------------------------------------- */
void ImproperZero::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1))
error->all(FLERR,"Illegal improper_style command");
if (narg == 1) {
if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
else error->all(FLERR,"Illegal improper_style command");
}
}
/* ---------------------------------------------------------------------- */
void ImproperZero::allocate()
{
allocated = 1;
int n = atom->nimpropertypes;
memory->create(setflag,n+1,"improper:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
/* ----------------------------------------------------------------------
set coeffs for one or more types
------------------------------------------------------------------------- */
void ImproperZero::coeff(int narg, char **arg)
{
if ((narg < 1) || (coeffflag && narg > 1))
error->all(FLERR,"Incorrect args for improper coefficients");
if (!allocated) allocate();
int ilo,ihi;
force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
int count = 0;
for (int i = ilo; i <= ihi; i++) {
setflag[i] = 1;
count++;
}
if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
}
/* ----------------------------------------------------------------------
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
void ImproperZero::write_restart(FILE *fp) {}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
void ImproperZero::read_restart(FILE *fp)
{
allocate();
for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void ImproperZero::write_data(FILE *fp) {
for (int i = 1; i <= atom->nimpropertypes; i++)
fprintf(fp,"%d\n",i);
}
c4science · Help