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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, 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 "angle_zero2.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "math_const.h"
#include "memory.h"
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */
AngleZero2::AngleZero2(LAMMPS *lmp) : Angle(lmp), coeffflag(1) {}
/* ---------------------------------------------------------------------- */
AngleZero2::~AngleZero2()
{
if (allocated && !copymode) {
memory->destroy(setflag);
memory->destroy(theta0);
}
}
/* ---------------------------------------------------------------------- */
void AngleZero2::compute(int eflag, int vflag)
{
ev_init(eflag, vflag);
}
/* ---------------------------------------------------------------------- */
void AngleZero2::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command");
if (narg == 1) {
if (strcmp("nocoeff", arg[0]) == 0)
coeffflag = 0;
else
error->all(FLERR, "Illegal angle_style command");
}
}
/* ---------------------------------------------------------------------- */
void AngleZero2::allocate()
{
allocated = 1;
int n = atom->nangletypes;
memory->create(theta0, n + 1, "angle:theta0");
memory->create(setflag, n + 1, "angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
}
/* ----------------------------------------------------------------------
set coeffs for one or more types
------------------------------------------------------------------------- */
void AngleZero2::coeff(int narg, char **arg)
{
if ((narg < 1) || (coeffflag && narg > 2))
error->all(FLERR, "Incorrect args for angle coefficients");
if (!allocated) allocate();
int ilo, ihi;
utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
double theta0_one = 0.0;
if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp);
// convert theta0 from degrees to radians
int count = 0;
for (int i = ilo; i <= ihi; i++) {
setflag[i] = 1;
theta0[i] = theta0_one / 180.0 * MY_PI;
count++;
}
if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients");
}
/* ---------------------------------------------------------------------- */
double AngleZero2::equilibrium_angle(int i)
{
return theta0[i];
}
/* ----------------------------------------------------------------------
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
void AngleZero2::write_restart(FILE *fp)
{
fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp);
}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
void AngleZero2::read_restart(FILE *fp)
{
allocate();
if (comm->me == 0) {
utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
}
MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world);
for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void AngleZero2::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0);
}
/* ---------------------------------------------------------------------- */
double AngleZero2::single(int /*type*/, int /*i1*/, int /*i2*/, int /*i3*/)
{
return 0.0;
}
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