153 lines
4.4 KiB
C++
153 lines
4.4 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS Development team: developers@lammps.org
|
|
|
|
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;
|
|
}
|