122 lines
3.5 KiB
C++
122 lines
3.5 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://lammps.sandia.gov/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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 "dihedral_zero2.h"
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#include "atom.h"
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#include "error.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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/* ---------------------------------------------------------------------- */
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DihedralZero2::DihedralZero2(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1)
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{
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writedata = 1;
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}
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/* ---------------------------------------------------------------------- */
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DihedralZero2::~DihedralZero2()
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{
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if (allocated && !copymode) {
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memory->destroy(setflag);
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}
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}
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/* ---------------------------------------------------------------------- */
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void DihedralZero2::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 DihedralZero2::settings(int narg, char **arg)
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{
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if ((narg != 0) && (narg != 1))
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error->all(FLERR,"Illegal dihedral_style command");
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if (narg == 1) {
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if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
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else error->all(FLERR,"Illegal dihedral_style command");
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}
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}
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/* ---------------------------------------------------------------------- */
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void DihedralZero2::allocate()
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{
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allocated = 1;
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int n = atom->ndihedraltypes;
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memory->create(setflag,n+1,"dihedral:setflag");
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for (int i = 1; i <= n; 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 DihedralZero2::coeff(int narg, char **arg)
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{
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if ((narg < 1) || (coeffflag && narg > 1))
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error->all(FLERR,"Incorrect args for dihedral 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->ndihedraltypes,ilo,ihi,error);
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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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count++;
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}
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if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients");
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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 DihedralZero2::write_restart(FILE * /*fp*/) {}
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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 DihedralZero2::read_restart(FILE * /*fp*/)
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{
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allocate();
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for (int i = 1; i <= atom->ndihedraltypes; 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 DihedralZero2::write_data(FILE *fp) {
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for (int i = 1; i <= atom->ndihedraltypes; i++)
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fprintf(fp,"%d\n",i);
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}
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