154 lines
4.4 KiB
C++
154 lines
4.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Carsten Svaneborg (SDU)
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------------------------------------------------------------------------- */
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#include "angle_zero.h"
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#include "atom.h"
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#include "comm.h"
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#include "error.h"
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#include "math_const.h"
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#include "memory.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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using MathConst::DEG2RAD;
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using MathConst::RAD2DEG;
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/* ---------------------------------------------------------------------- */
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AngleZero::AngleZero(LAMMPS *_lmp) : Angle(_lmp), coeffflag(1) {}
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/* ---------------------------------------------------------------------- */
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AngleZero::~AngleZero()
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{
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if (allocated && !copymode) {
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memory->destroy(setflag);
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memory->destroy(theta0);
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}
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}
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/* ---------------------------------------------------------------------- */
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void AngleZero::compute(int eflag, int vflag)
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{
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ev_init(eflag, vflag);
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}
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/* ---------------------------------------------------------------------- */
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void AngleZero::settings(int narg, char **arg)
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{
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if (narg > 1) error->all(FLERR, "Too many angle_style zero keywords");
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if (narg == 1) {
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if (strcmp("nocoeff", arg[0]) == 0)
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coeffflag = 0;
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else
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error->all(FLERR, "Unknown angle_style zero keyword {}", arg[0]);
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}
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}
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/* ---------------------------------------------------------------------- */
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void AngleZero::allocate()
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{
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allocated = 1;
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const int np1 = atom->nangletypes + 1;
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memory->create(theta0, np1, "angle:theta0");
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memory->create(setflag, np1, "angle:setflag");
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for (int i = 1; i < np1; i++) setflag[i] = 0;
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}
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/* ----------------------------------------------------------------------
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set coeffs for one or more types
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------------------------------------------------------------------------- */
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void AngleZero::coeff(int narg, char **arg)
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{
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if ((narg < 1) || (coeffflag && narg > 2))
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error->all(FLERR, "Incorrect args for angle coefficients");
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if (!allocated) allocate();
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int ilo, ihi;
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utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
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double theta0_one = 0.0;
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if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp);
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// convert theta0 from degrees to radians
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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setflag[i] = 1;
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theta0[i] = DEG2RAD * theta0_one;
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count++;
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}
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if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients");
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}
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/* ---------------------------------------------------------------------- */
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double AngleZero::equilibrium_angle(int i)
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{
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return theta0[i];
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}
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/* ----------------------------------------------------------------------
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proc 0 writes out coeffs to restart file
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------------------------------------------------------------------------- */
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void AngleZero::write_restart(FILE *fp)
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{
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fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp);
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}
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/* ----------------------------------------------------------------------
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proc 0 reads coeffs from restart file, bcasts them
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------------------------------------------------------------------------- */
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void AngleZero::read_restart(FILE *fp)
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{
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allocate();
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if (comm->me == 0) {
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utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
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}
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MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world);
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for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to data file
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------------------------------------------------------------------------- */
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void AngleZero::write_data(FILE *fp)
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{
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for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, RAD2DEG * theta0[i]);
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}
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/* ---------------------------------------------------------------------- */
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double AngleZero::single(int /*type*/, int /*i1*/, int /*i2*/, int /*i3*/)
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{
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return 0.0;
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}
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