add support for bond/angle/dihedral/improper plugins
This commit is contained in:
Axel Kohlmeyer
247
examples/plugins/pair_zero2.cpp
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247
examples/plugins/pair_zero2.cpp
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/* ----------------------------------------------------------------------
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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 "pair_zero2.h"
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#include "atom.h"
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#include "comm.h"
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#include "memory.h"
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#include "error.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairZero2::PairZero2(LAMMPS *lmp) : Pair(lmp) {
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coeffflag=1;
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writedata=1;
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single_enable=1;
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respa_enable=1;
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}
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/* ---------------------------------------------------------------------- */
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PairZero2::~PairZero2()
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{
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(cut);
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairZero2::compute(int eflag, int vflag)
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{
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ev_init(eflag,vflag);
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if (vflag_fdotr) virial_fdotr_compute();
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}
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/* ---------------------------------------------------------------------- */
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void PairZero2::compute_outer(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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allocate all arrays
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------------------------------------------------------------------------- */
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void PairZero2::allocate()
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{
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allocated = 1;
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int n = atom->ntypes;
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memory->create(setflag,n+1,n+1,"pair:setflag");
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for (int i = 1; i <= n; i++)
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for (int j = i; j <= n; j++)
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setflag[i][j] = 0;
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memory->create(cutsq,n+1,n+1,"pair:cutsq");
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memory->create(cut,n+1,n+1,"pair:cut");
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairZero2::settings(int narg, char **arg)
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{
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if ((narg != 1) && (narg != 2))
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error->all(FLERR,"Illegal pair_style command");
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cut_global = utils::numeric(FLERR,arg[0],false,lmp);
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if (narg == 2) {
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if (strcmp("nocoeff",arg[1]) == 0) coeffflag=0;
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else error->all(FLERR,"Illegal pair_style command");
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}
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// reset cutoffs that have been explicitly set
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if (allocated) {
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int i,j;
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for (i = 1; i <= atom->ntypes; i++)
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for (j = i+1; j <= atom->ntypes; j++)
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cut[i][j] = cut_global;
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}
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}
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/* ----------------------------------------------------------------------
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set coeffs for one or more type pairs
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------------------------------------------------------------------------- */
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void PairZero2::coeff(int narg, char **arg)
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{
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if ((narg < 2) || (coeffflag && narg > 3))
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error->all(FLERR,"Incorrect args for pair coefficients");
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
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utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
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double cut_one = cut_global;
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if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR,arg[2],false,lmp);
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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for (int j = MAX(jlo,i); j <= jhi; j++) {
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cut[i][j] = cut_one;
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setflag[i][j] = 1;
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count++;
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}
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}
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if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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double PairZero2::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) {
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cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
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}
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return cut[i][j];
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void PairZero2::write_restart(FILE *fp)
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{
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write_restart_settings(fp);
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int i,j;
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for (i = 1; i <= atom->ntypes; i++)
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for (j = i; j <= atom->ntypes; j++) {
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fwrite(&setflag[i][j],sizeof(int),1,fp);
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if (setflag[i][j]) {
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fwrite(&cut[i][j],sizeof(double),1,fp);
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}
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}
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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void PairZero2::read_restart(FILE *fp)
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{
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read_restart_settings(fp);
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allocate();
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int i,j;
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int me = comm->me;
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for (i = 1; i <= atom->ntypes; i++)
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for (j = i; j <= atom->ntypes; j++) {
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if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
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MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
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if (setflag[i][j]) {
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if (me == 0) {
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utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
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}
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MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
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}
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}
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void PairZero2::write_restart_settings(FILE *fp)
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{
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fwrite(&cut_global,sizeof(double),1,fp);
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fwrite(&coeffflag,sizeof(int),1,fp);
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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void PairZero2::read_restart_settings(FILE *fp)
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{
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int me = comm->me;
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if (me == 0) {
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utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error);
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utils::sfread(FLERR,&coeffflag,sizeof(int),1,fp,nullptr,error);
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}
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MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
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MPI_Bcast(&coeffflag,1,MPI_INT,0,world);
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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 PairZero2::write_data(FILE *fp)
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{
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for (int i = 1; i <= atom->ntypes; i++)
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fprintf(fp,"%d\n",i);
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}
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/* ----------------------------------------------------------------------
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proc 0 writes all pairs to data file
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------------------------------------------------------------------------- */
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void PairZero2::write_data_all(FILE *fp)
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{
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for (int i = 1; i <= atom->ntypes; i++)
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for (int j = i; j <= atom->ntypes; j++)
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fprintf(fp,"%d %d %g\n",i,j,cut[i][j]);
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}
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/* ---------------------------------------------------------------------- */
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double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */,
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double /* rsq */, double /*factor_coul*/,
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double /* factor_lj */, double &fforce)
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{
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fforce = 0.0;
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return 0.0;
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}
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