forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10882 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
a8ef38ce7d
commit
7e2670cf6d
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@ -0,0 +1,532 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://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: Todd R. Zeitler (SNL)
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(based on Stillinger-Weber pair style)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "stdio.h"
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#include "stdlib.h"
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#include "string.h"
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#include "pair_nb3b_harmonic.h"
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#include "atom.h"
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#include "neighbor.h"
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#include "neigh_request.h"
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#include "force.h"
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#include "comm.h"
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#include "memory.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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#define MAXLINE 1024
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#define DELTA 4
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#define SMALL 0.001
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#define PI 3.141592653589793238462643383279
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/* ---------------------------------------------------------------------- */
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PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp)
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{
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single_enable = 0;
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one_coeff = 1;
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manybody_flag = 1;
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nelements = 0;
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elements = NULL;
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nparams = maxparam = 0;
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params = NULL;
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elem2param = NULL;
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}
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/* ----------------------------------------------------------------------
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check if allocated, since class can be destructed when incomplete
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------------------------------------------------------------------------- */
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PairNb3bHarmonic::~PairNb3bHarmonic()
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{
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if (elements)
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for (int i = 0; i < nelements; i++) delete [] elements[i];
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delete [] elements;
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memory->destroy(params);
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memory->destroy(elem2param);
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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delete [] map;
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairNb3bHarmonic::compute(int eflag, int vflag)
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{
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int i,j,k,ii,jj,kk,inum,jnum,jnumm1,itag,jtag;
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int itype,jtype,ktype,ijparam,ikparam,ijkparam;
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double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
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double rsq,rsq1,rsq2;
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double delr1[3],delr2[3],fj[3],fk[3];
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = 0.0;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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double **x = atom->x;
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double **f = atom->f;
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int *tag = atom->tag;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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int newton_pair = force->newton_pair;
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// loop over full neighbor list of my atoms
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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itag = tag[i];
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itype = map[type[i]];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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// two-body interactions, skip half of them
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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jtag = tag[j];
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if (itag > jtag) {
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if ((itag+jtag) % 2 == 0) continue;
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} else if (itag < jtag) {
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if ((itag+jtag) % 2 == 1) continue;
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} else {
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if (x[j][2] < ztmp) continue;
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if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
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if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
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}
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jtype = map[type[j]];
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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ijparam = elem2param[itype][jtype][jtype];
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if (rsq > params[ijparam].cutsq) continue;
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}
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jnumm1 = jnum - 1;
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for (jj = 0; jj < jnumm1; jj++) {
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j = jlist[jj];
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j &= NEIGHMASK;
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jtype = map[type[j]];
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ijparam = elem2param[itype][jtype][jtype];
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delr1[0] = x[j][0] - xtmp;
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delr1[1] = x[j][1] - ytmp;
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delr1[2] = x[j][2] - ztmp;
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rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
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if (rsq1 > params[ijparam].cutsq) continue;
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for (kk = jj+1; kk < jnum; kk++) {
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k = jlist[kk];
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k &= NEIGHMASK;
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ktype = map[type[k]];
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ikparam = elem2param[itype][ktype][ktype];
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ijkparam = elem2param[itype][jtype][ktype];
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delr2[0] = x[k][0] - xtmp;
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delr2[1] = x[k][1] - ytmp;
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delr2[2] = x[k][2] - ztmp;
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rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
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if (rsq2 > params[ikparam].cutsq) continue;
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threebody(¶ms[ijparam],¶ms[ikparam],¶ms[ijkparam],
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rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
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f[i][0] -= fj[0] + fk[0];
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f[i][1] -= fj[1] + fk[1];
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f[i][2] -= fj[2] + fk[2];
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f[j][0] += fj[0];
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f[j][1] += fj[1];
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f[j][2] += fj[2];
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f[k][0] += fk[0];
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f[k][1] += fk[1];
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f[k][2] += fk[2];
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if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
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}
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}
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}
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if (vflag_fdotr) virial_fdotr_compute();
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}
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/* ---------------------------------------------------------------------- */
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void PairNb3bHarmonic::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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memory->create(cutsq,n+1,n+1,"pair:cutsq");
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map = new int[n+1];
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairNb3bHarmonic::settings(int narg, char **arg)
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{
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if (narg != 0) error->all(FLERR,"Illegal pair_style command");
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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 PairNb3bHarmonic::coeff(int narg, char **arg)
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{
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int i,j,n;
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if (!allocated) allocate();
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if (narg != 3 + atom->ntypes)
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error->all(FLERR,"Incorrect args for pair coefficients");
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// insure I,J args are * *
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if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
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error->all(FLERR,"Incorrect args for pair coefficients");
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// read args that map atom types to elements in potential file
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// map[i] = which element the Ith atom type is, -1 if NULL
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// nelements = # of unique elements
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// elements = list of element names
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if (elements) {
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for (i = 0; i < nelements; i++) delete [] elements[i];
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delete [] elements;
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}
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elements = new char*[atom->ntypes];
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for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
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nelements = 0;
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for (i = 3; i < narg; i++) {
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if (strcmp(arg[i],"NULL") == 0) {
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map[i-2] = -1;
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continue;
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}
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for (j = 0; j < nelements; j++)
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if (strcmp(arg[i],elements[j]) == 0) break;
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map[i-2] = j;
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if (j == nelements) {
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n = strlen(arg[i]) + 1;
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elements[j] = new char[n];
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strcpy(elements[j],arg[i]);
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nelements++;
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}
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}
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// read potential file and initialize potential parameters
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read_file(arg[2]);
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setup();
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// clear setflag since coeff() called once with I,J = * *
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n = atom->ntypes;
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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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// set setflag i,j for type pairs where both are mapped to elements
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int count = 0;
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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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if (map[i] >= 0 && map[j] >= 0) {
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setflag[i][j] = 1;
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count++;
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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 specific to this pair style
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------------------------------------------------------------------------- */
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void PairNb3bHarmonic::init_style()
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{
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if (atom->tag_enable == 0)
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error->all(FLERR,"Pair style nb3b/harmonic requires atom IDs");
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if (force->newton_pair == 0)
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error->all(FLERR,"Pair style nb3b/harmonic requires newton pair on");
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// need a full neighbor list
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int irequest = neighbor->request(this);
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->full = 1;
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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 PairNb3bHarmonic::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
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return cutmax;
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}
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/* ---------------------------------------------------------------------- */
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void PairNb3bHarmonic::read_file(char *file)
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{
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int params_per_line = 6;
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char **words = new char*[params_per_line+1];
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memory->sfree(params);
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params = NULL;
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nparams = maxparam = 0;
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// open file on proc 0
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FILE *fp;
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if (comm->me == 0) {
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fp = open_potential(file);
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if (fp == NULL) {
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char str[128];
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sprintf(str,"Cannot open nb3b/harmonic potential file %s",file);
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error->one(FLERR,str);
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}
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}
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// read each set of params from potential file
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// one set of params can span multiple lines
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// store params if all 3 element tags are in element list
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int n,nwords,ielement,jelement,kelement;
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char line[MAXLINE],*ptr;
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int eof = 0;
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while (1) {
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if (comm->me == 0) {
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ptr = fgets(line,MAXLINE,fp);
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if (ptr == NULL) {
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eof = 1;
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fclose(fp);
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} else n = strlen(line) + 1;
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}
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MPI_Bcast(&eof,1,MPI_INT,0,world);
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if (eof) break;
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MPI_Bcast(&n,1,MPI_INT,0,world);
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MPI_Bcast(line,n,MPI_CHAR,0,world);
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// strip comment, skip line if blank
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if (ptr = strchr(line,'#')) *ptr = '\0';
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nwords = atom->count_words(line);
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if (nwords == 0) continue;
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// concatenate additional lines until have params_per_line words
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while (nwords < params_per_line) {
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n = strlen(line);
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if (comm->me == 0) {
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ptr = fgets(&line[n],MAXLINE-n,fp);
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if (ptr == NULL) {
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eof = 1;
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fclose(fp);
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} else n = strlen(line) + 1;
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}
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MPI_Bcast(&eof,1,MPI_INT,0,world);
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if (eof) break;
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MPI_Bcast(&n,1,MPI_INT,0,world);
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MPI_Bcast(line,n,MPI_CHAR,0,world);
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if (ptr = strchr(line,'#')) *ptr = '\0';
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nwords = atom->count_words(line);
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}
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if (nwords != params_per_line)
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error->all(FLERR,"Incorrect format in nb3b/harmonic potential file");
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// words = ptrs to all words in line
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nwords = 0;
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words[nwords++] = strtok(line," \t\n\r\f");
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while (words[nwords++] = strtok(NULL," \t\n\r\f")) continue;
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// ielement,jelement,kelement = 1st args
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// if all 3 args are in element list, then parse this line
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// else skip to next entry in file
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for (ielement = 0; ielement < nelements; ielement++)
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if (strcmp(words[0],elements[ielement]) == 0) break;
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if (ielement == nelements) continue;
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for (jelement = 0; jelement < nelements; jelement++)
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if (strcmp(words[1],elements[jelement]) == 0) break;
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if (jelement == nelements) continue;
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for (kelement = 0; kelement < nelements; kelement++)
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if (strcmp(words[2],elements[kelement]) == 0) break;
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if (kelement == nelements) continue;
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// load up parameter settings and error check their values
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if (nparams == maxparam) {
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maxparam += DELTA;
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params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
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"pair:params");
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}
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params[nparams].ielement = ielement;
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params[nparams].jelement = jelement;
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params[nparams].kelement = kelement;
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params[nparams].k_theta = atof(words[3]);
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params[nparams].theta0 = atof(words[4]);
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params[nparams].cutoff = atof(words[5]);
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if (params[nparams].k_theta < 0.0 || params[nparams].theta0 < 0.0 ||
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params[nparams].cutoff < 0.0)
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error->all(FLERR,"Illegal nb3b/harmonic parameter");
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nparams++;
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}
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delete [] words;
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}
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/* ---------------------------------------------------------------------- */
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void PairNb3bHarmonic::setup()
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{
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int i,j,k,m,n;
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double rtmp;
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// set elem2param for all triplet combinations
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// must be a single exact match to lines read from file
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// do not allow for ACB in place of ABC
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memory->destroy(elem2param);
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memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
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for (i = 0; i < nelements; i++)
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for (j = 0; j < nelements; j++)
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for (k = 0; k < nelements; k++) {
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n = -1;
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for (m = 0; m < nparams; m++) {
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if (i == params[m].ielement && j == params[m].jelement &&
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k == params[m].kelement) {
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if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
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n = m;
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}
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}
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// if (n < 0) error->all(FLERR,"Potential file is missing an entry");
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elem2param[i][j][k] = n;
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}
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// compute parameter values derived from inputs
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// set cutsq using shortcut to reduce neighbor list for accelerated
|
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// calculations. cut must remain unchanged as it is a potential parameter
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// (cut = a*sigma)
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for (m = 0; m < nparams; m++) {
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params[m].cut = params[m].cutoff;
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params[m].cutsq = params[m].cut * params[m].cut;
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params[m].theta0 = params[m].theta0 / 180.0 * PI;
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}
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|
||||
// set cutmax to max of all params
|
||||
|
||||
cutmax = 0.0;
|
||||
for (m = 0; m < nparams; m++) {
|
||||
rtmp = sqrt(params[m].cutsq);
|
||||
if (rtmp > cutmax) cutmax = rtmp;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
void PairNb3bHarmonic::threebody(Param *paramij, Param *paramik,
|
||||
Param *paramijk,
|
||||
double rsq1, double rsq2,
|
||||
double *delr1, double *delr2,
|
||||
double *fj, double *fk, int eflag, double &eng)
|
||||
{
|
||||
double dtheta,tk;
|
||||
double r1,r2,c,s,a,a11,a12,a22;
|
||||
|
||||
// angle (cos and sin)
|
||||
|
||||
r1 = sqrt(rsq1);
|
||||
r2 = sqrt(rsq2);
|
||||
|
||||
c = delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2];
|
||||
c /= r1*r2;
|
||||
|
||||
if (c > 1.0) c = 1.0;
|
||||
if (c < -1.0) c = -1.0;
|
||||
|
||||
s = sqrt(1.0 - c*c);
|
||||
if (s < SMALL) s = SMALL;
|
||||
s = 1.0/s;
|
||||
|
||||
// force & energy
|
||||
|
||||
dtheta = acos(c) - paramijk->theta0;
|
||||
tk = paramijk->k_theta * dtheta;
|
||||
|
||||
if (eflag) eng = tk*dtheta;
|
||||
|
||||
a = -2.0 * tk * s;
|
||||
a11 = a*c / rsq1;
|
||||
a12 = -a / (r1*r2);
|
||||
a22 = a*c / rsq2;
|
||||
|
||||
fj[0] = a11*delr1[0] + a12*delr2[0];
|
||||
fj[1] = a11*delr1[1] + a12*delr2[1];
|
||||
fj[2] = a11*delr1[2] + a12*delr2[2];
|
||||
fk[0] = a22*delr2[0] + a12*delr1[0];
|
||||
fk[1] = a22*delr2[1] + a12*delr1[1];
|
||||
fk[2] = a22*delr2[2] + a12*delr1[2];
|
||||
}
|
||||
|
||||
|
|
@ -0,0 +1,64 @@
|
|||
/* --*- c++ -*- ---------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, 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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
|
||||
PairStyle(nb3b/harmonic,PairNb3bHarmonic)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_NB3B_HARMONIC_H
|
||||
#define LMP_PAIR_NB3B_HARMONIC_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairNb3bHarmonic : public Pair {
|
||||
public:
|
||||
PairNb3bHarmonic(class LAMMPS *);
|
||||
virtual ~PairNb3bHarmonic();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void init_style();
|
||||
|
||||
protected:
|
||||
struct Param {
|
||||
double k_theta, theta0, cutoff;
|
||||
double cut,cutsq;
|
||||
int ielement,jelement,kelement;
|
||||
};
|
||||
|
||||
double cutmax; // max cutoff for all elements
|
||||
int nelements; // # of unique elements
|
||||
char **elements; // names of unique elements
|
||||
int ***elem2param; // mapping from element triplets to parameters
|
||||
int *map; // mapping from atom types to elements
|
||||
int nparams; // # of stored parameter sets
|
||||
int maxparam; // max # of parameter sets
|
||||
Param *params; // parameter set for an I-J-K interaction
|
||||
|
||||
void allocate();
|
||||
void read_file(char *);
|
||||
void setup();
|
||||
void twobody(Param *, double, double &, int, double &);
|
||||
void threebody(Param *, Param *, Param *, double, double, double *, double *,
|
||||
double *, double *, int, double &);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
Loading…
Reference in New Issue