mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@625 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
1164816776
commit
d71efd0c13
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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: Pieter in 't Veld (SNL)
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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_colloid.h"
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#include "atom.h"
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#include "comm.h"
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#include "force.h"
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#include "neighbor.h"
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#include "update.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 MIN(a,b) ((a) < (b) ? (a) : (b))
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#define MAX(a,b) ((a) > (b) ? (a) : (b))
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enum{SMALL_SMALL,SMALL_LARGE,LARGE_LARGE};
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/* ---------------------------------------------------------------------- */
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PairColloid::PairColloid(LAMMPS *lmp) : Pair(lmp) {}
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/* ---------------------------------------------------------------------- */
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PairColloid::~PairColloid()
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{
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if (allocated) {
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memory->destroy_2d_int_array(setflag);
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memory->destroy_2d_double_array(cutsq);
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memory->destroy_2d_int_array(form);
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memory->destroy_2d_double_array(a12);
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memory->destroy_2d_double_array(sigma);
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memory->destroy_2d_double_array(d1);
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memory->destroy_2d_double_array(d2);
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memory->destroy_2d_double_array(a1);
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memory->destroy_2d_double_array(a2);
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memory->destroy_2d_double_array(cut);
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memory->destroy_2d_double_array(offset);
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memory->destroy_2d_double_array(sigma3);
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memory->destroy_2d_double_array(sigma6);
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memory->destroy_2d_double_array(lj1);
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memory->destroy_2d_double_array(lj2);
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memory->destroy_2d_double_array(lj3);
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memory->destroy_2d_double_array(lj4);
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairColloid::compute(int eflag, int vflag)
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{
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int i,j,k,numneigh,itype,jtype;
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double xtmp,ytmp,ztmp,delx,dely,delz;
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double rsq,r,fforce,forcelj,factor_lj,phi;
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double r2inv,r6inv,c1,c2,aij,s2,s6,fR,dUR,dUA;
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double K[9],h[4],g[4];
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int *neighs;
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double **f;
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eng_vdwl = 0.0;
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if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
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if (vflag == 2) f = update->f_pair;
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else f = atom->f;
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double **x = atom->x;
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int *type = atom->type;
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int nlocal = atom->nlocal;
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int nall = atom->nlocal + atom->nghost;
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double *special_lj = force->special_lj;
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int newton_pair = force->newton_pair;
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// loop over neighbors of my atoms
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for (i = 0; i < nlocal; ++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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itype = type[i];
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neighs = neighbor->firstneigh[i];
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numneigh = neighbor->numneigh[i];
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for (k = 0; k < numneigh; k++) {
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j = neighs[k];
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if (j < nall) factor_lj = 1.0;
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else {
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factor_lj = special_lj[j/nall];
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j %= nall;
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}
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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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jtype = type[j];
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if (rsq >= cutsq[itype][jtype]) continue;
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switch (form[itype][jtype]) {
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case SMALL_SMALL:
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r2inv = 1.0/rsq;
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r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
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fforce = factor_lj*forcelj*r2inv;
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if (eflag) phi = r6inv*(r6inv*lj3[itype][jtype]-lj4[itype][jtype]) -
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offset[itype][jtype];
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break;
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case SMALL_LARGE:
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c2 = a2[itype][jtype];
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K[1] = c2*c2;
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K[2] = rsq;
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K[0] = K[1] - rsq;
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K[4] = rsq*rsq;
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K[3] = K[1] - K[2];
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K[3] *= K[3]*K[3];
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K[6] = K[3]*K[3];
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fR = sigma3[itype][jtype]*a12[itype][jtype]*c2*K[1]/K[3];
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fforce = 4.0/15.0*sqrt(rsq)*fR*factor_lj *
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(2.0*(K[1]+K[2]) * (K[1]*(5.0*K[1]+22.0*K[2])+5.0*K[4]) *
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sigma6[itype][jtype]/K[6]-5.0) / K[0];
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if (eflag)
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phi = 2.0/9.0*fR *
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(1.0-(K[1]*(K[1]*(K[1]/3.0+3.0*K[2])+4.2*K[4])+K[2]*K[4]) *
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sigma6[itype][jtype]/K[6]) - offset[itype][jtype];
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break;
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case LARGE_LARGE:
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r = sqrt(rsq);
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c1 = a1[itype][jtype];
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c2 = a2[itype][jtype];
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K[0] = c1*c2;
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K[1] = c1+c2;
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K[2] = c1-c2;
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K[3] = K[1]+r;
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K[4] = K[1]-r;
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K[5] = K[2]+r;
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K[6] = K[2]-r;
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K[7] = 1.0/(K[3]*K[4]);
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K[8] = 1.0/(K[5]*K[6]);
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g[0] = pow(K[3],-7.0);
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g[1] = pow(K[4],-7.0);
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g[2] = pow(K[5],-7.0);
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g[3] = pow(K[6],-7.0);
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h[0] = ((K[3]+5.0*K[1])*K[3]+30.0*K[0])*g[0];
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h[1] = ((K[4]+5.0*K[1])*K[4]+30.0*K[0])*g[1];
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h[2] = ((K[5]+5.0*K[2])*K[5]-30.0*K[0])*g[2];
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h[3] = ((K[6]+5.0*K[2])*K[6]-30.0*K[0])*g[3];
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g[0] *= 42.0*K[0]/K[3]+6.0*K[1]+K[3];
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g[1] *= 42.0*K[0]/K[4]+6.0*K[1]+K[4];
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g[2] *= -42.0*K[0]/K[5]+6.0*K[2]+K[5];
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g[3] *= -42.0*K[0]/K[6]+6.0*K[2]+K[6];
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fR = a12[itype][jtype]*sigma6[itype][jtype]/r/37800.0;
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phi = fR * (h[0]-h[1]-h[2]+h[3]);
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dUR = phi/r + 5.0*fR*(g[0]+g[1]-g[2]-g[3]);
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dUA = -a12[itype][jtype]/3.0*r*((2.0*K[0]*K[7]+1.0)*K[7] +
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(2.0*K[0]*K[8]-1.0)*K[8]);
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fforce = factor_lj * (dUR+dUA)/r;
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if (eflag)
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phi += a12[itype][jtype]/6.0*(2.0*K[0]*(K[7]+K[8])-log(K[8]/K[7])) -
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offset[itype][jtype];
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break;
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}
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if (eflag) {
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if (newton_pair || j < nlocal) eng_vdwl += factor_lj*phi;
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else eng_vdwl += 0.5*factor_lj*phi;
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}
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f[i][0] += delx*fforce;
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f[i][1] += dely*fforce;
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f[i][2] += delz*fforce;
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if (newton_pair || j < nlocal) {
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f[j][0] -= delx*fforce;
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f[j][1] -= dely*fforce;
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f[j][2] -= delz*fforce;
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}
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if (vflag == 1) {
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if (newton_pair == 0 && j >= nlocal) fforce *= 0.5;
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virial[0] += delx*delx*fforce;
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virial[1] += dely*dely*fforce;
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virial[2] += delz*delz*fforce;
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virial[3] += delx*dely*fforce;
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virial[4] += delx*delz*fforce;
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virial[5] += dely*delz*fforce;
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}
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}
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}
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if (vflag == 2) virial_compute();
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}
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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void PairColloid::allocate()
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{
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allocated = 1;
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int n = atom->ntypes;
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setflag = memory->create_2d_int_array(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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cutsq = memory->create_2d_double_array(n+1,n+1,"pair:cutsq");
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form = memory->create_2d_int_array(n+1,n+1,"pair:form");
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a12 = memory->create_2d_double_array(n+1,n+1,"pair:a12");
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sigma = memory->create_2d_double_array(n+1,n+1,"pair:sigma");
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d1 = memory->create_2d_double_array(n+1,n+1,"pair:d1");
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d2 = memory->create_2d_double_array(n+1,n+1,"pair:d2");
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a1 = memory->create_2d_double_array(n+1,n+1,"pair:a1");
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a2 = memory->create_2d_double_array(n+1,n+1,"pair:a2");
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cut = memory->create_2d_double_array(n+1,n+1,"pair:cut");
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offset = memory->create_2d_double_array(n+1,n+1,"pair:offset");
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sigma3 = memory->create_2d_double_array(n+1,n+1,"pair:sigma3");
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sigma6 = memory->create_2d_double_array(n+1,n+1,"pair:sigma6");
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lj1 = memory->create_2d_double_array(n+1,n+1,"pair:lj1");
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lj2 = memory->create_2d_double_array(n+1,n+1,"pair:lj2");
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lj3 = memory->create_2d_double_array(n+1,n+1,"pair:lj3");
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lj4 = memory->create_2d_double_array(n+1,n+1,"pair:lj4");
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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void PairColloid::settings(int narg, char **arg)
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{
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if (narg != 1) error->all("Illegal pair_style command");
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cut_global = atof(arg[0]);
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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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if (setflag[i][j]) 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 PairColloid::coeff(int narg, char **arg)
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{
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if (narg < 6 || narg > 7) error->all("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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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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double a12_one = atof(arg[2]);
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double sigma_one = atof(arg[3]);
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double d1_one = atof(arg[4]);
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double d2_one = atof(arg[5]);
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double cut_one = cut_global;
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if (narg == 7) cut_one = atof(arg[6]);
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if (d1_one < 0.0 || d2_one < 0.0)
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error->all("Invalid d1 or d2 value for pair colloid coeff");
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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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a12[i][j] = a12_one;
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sigma[i][j] = sigma_one;
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if (i == j && d1_one != d2_one)
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error->all("Invalid d1 or d2 value for pair colloid coeff");
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d1[i][j] = d1_one;
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d2[i][j] = d2_one;
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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("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 PairColloid::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) {
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a12[i][j] = mix_energy(a12[i][i],a12[j][j],sigma[i][i],sigma[j][j]);
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sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
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d1[i][j] = mix_distance(d1[i][i],d1[j][j]);
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d2[i][j] = mix_distance(d2[i][i],d2[j][j]);
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cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
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}
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sigma3[i][j] = sigma[i][j]*sigma[i][j]*sigma[i][j];
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sigma6[i][j] = sigma3[i][j]*sigma3[i][j];
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if (d1[i][j] == 0.0 && d2[i][j] == 0.0) form[i][j] = SMALL_SMALL;
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else if (d1[i][j] == 0.0 || d2[i][j] == 0.0) form[i][j] = SMALL_LARGE;
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else form[i][j] = LARGE_LARGE;
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// for SMALL_SMALL, a1/a2 do not need to be set
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// for SMALL_LARGE, a1 does not need to be set, a2 = radius for i,j and j,i
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// for LARGE_LARGE, a1/a2 are radii, swap them for j,i
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if (form[i][j] == SMALL_LARGE) {
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if (d1[i][j] > 0.0) a2[i][j] = 0.5*d1[i][j];
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else a2[i][j] = 0.5*d2[i][j];
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a2[j][i] = a2[i][j];
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} else if (form[i][j] == LARGE_LARGE) {
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a2[j][i] = a1[i][j] = 0.5*d1[i][j];
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a1[j][i] = a2[i][j] = 0.5*d2[i][j];
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}
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form[j][i] = form[i][j];
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a12[j][i] = a12[i][j];
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sigma[j][i] = sigma[i][j];
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sigma3[j][i] = sigma3[i][j];
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sigma6[j][i] = sigma6[i][j];
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cut[j][i] = cut[i][j];
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cutsq[j][i] = cutsq[i][j] = cut[i][j] * cut[i][j];
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double epsilon = a12[i][j]/144.0;
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lj1[j][i] = lj1[i][j] = 48.0 * epsilon * sigma6[i][j] * sigma6[i][j];
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lj2[j][i] = lj2[i][j] = 24.0 * epsilon * sigma6[i][j];
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lj3[j][i] = lj3[i][j] = 4.0 * epsilon * sigma6[i][j] * sigma6[i][j];
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lj4[j][i] = lj4[i][j] = 4.0 * epsilon * sigma6[i][j];
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offset[j][i] = offset[i][j] = 0.0;
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if (offset_flag) {
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One one;
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single(0,0,i,j,cutsq[i][j],0.0,1.0,1,one);
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offset[j][i] = offset[i][j] = one.eng_vdwl;
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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 PairColloid::write_restart(FILE *fp)
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{
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write_restart_settings(fp);
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int i,j,flag;
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double d;
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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(&a12[i][j],sizeof(double),1,fp);
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fwrite(&sigma[i][j],sizeof(double),1,fp);
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fwrite(&d1[i][j],sizeof(double),1,fp);
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fwrite(&d2[i][j],sizeof(double),1,fp);
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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 PairColloid::read_restart(FILE *fp)
|
||||
{
|
||||
read_restart_settings(fp);
|
||||
allocate();
|
||||
|
||||
int i,j;
|
||||
int me = comm->me;
|
||||
double d;
|
||||
for (i = 1; i <= atom->ntypes; i++)
|
||||
for (j = i; j <= atom->ntypes; j++) {
|
||||
if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
|
||||
MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
|
||||
if (setflag[i][j]) {
|
||||
if (me == 0) {
|
||||
fread(&a12[i][j],sizeof(double),1,fp);
|
||||
fread(&sigma[i][j],sizeof(double),1,fp);
|
||||
fread(&d1[i][j],sizeof(double),1,fp);
|
||||
fread(&d2[i][j],sizeof(double),1,fp);
|
||||
fread(&cut[i][j],sizeof(double),1,fp);
|
||||
}
|
||||
MPI_Bcast(&a12[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&d1[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&d2[i][j],1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 writes to restart file
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairColloid::write_restart_settings(FILE *fp)
|
||||
{
|
||||
fwrite(&cut_global,sizeof(double),1,fp);
|
||||
fwrite(&offset_flag,sizeof(int),1,fp);
|
||||
fwrite(&mix_flag,sizeof(int),1,fp);
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
proc 0 reads from restart file, bcasts
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairColloid::read_restart_settings(FILE *fp)
|
||||
{
|
||||
int me = comm->me;
|
||||
if (me == 0) {
|
||||
fread(&cut_global,sizeof(double),1,fp);
|
||||
fread(&offset_flag,sizeof(int),1,fp);
|
||||
fread(&mix_flag,sizeof(int),1,fp);
|
||||
}
|
||||
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
|
||||
MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
|
||||
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairColloid::single(int i, int j, int itype, int jtype, double rsq,
|
||||
double factor_coul, double factor_lj, int eflag,
|
||||
One &one)
|
||||
{
|
||||
double K[9],h[4],g[4];
|
||||
double r,r2inv,r6inv,forcelj,c1,c2,aij,s6,phi,fR,dUR,dUA;
|
||||
|
||||
switch (form[itype][jtype]) {
|
||||
case SMALL_SMALL:
|
||||
r2inv = 1.0/rsq;
|
||||
r6inv = r2inv*r2inv*r2inv;
|
||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||
one.fforce = factor_lj*forcelj*r2inv;
|
||||
if (eflag) phi = r6inv*(r6inv*lj3[itype][jtype]-lj4[itype][jtype]) -
|
||||
offset[itype][jtype];
|
||||
break;
|
||||
|
||||
case SMALL_LARGE:
|
||||
r = sqrt(rsq);
|
||||
c2 = a2[itype][jtype];
|
||||
K[1] = c2*c2;
|
||||
K[2] = rsq;
|
||||
K[4] = rsq*rsq;
|
||||
K[3] = K[1] - K[2];
|
||||
K[3] *= K[3]*K[3];
|
||||
K[6] = K[3]*K[3];
|
||||
fR = sigma3[itype][jtype]*a12[itype][jtype]*c2*K[1]/K[3];
|
||||
one.fforce = 4.0/15.0*r*fR*factor_lj *
|
||||
(2.0*(K[1]+K[2])*(K[1]*(5.0*K[1]+22.0*K[2])+5.0*K[4]) *
|
||||
sigma6[itype][jtype]/K[6] - 5.0)/K[0];
|
||||
if (eflag)
|
||||
phi = 2.0/9.0*fR *
|
||||
(1.0-(K[1]*(K[1]*(K[1]/3.0+3.0*K[2])+4.2*K[4])+K[2]*K[4]) *
|
||||
sigma6[itype][jtype]/K[6]) - offset[itype][jtype];
|
||||
break;
|
||||
|
||||
case LARGE_LARGE:
|
||||
r = sqrt(rsq);
|
||||
c1 = a1[itype][jtype];
|
||||
c2 = a2[itype][jtype];
|
||||
K[0] = c1*c2;
|
||||
K[1] = c1+c2;
|
||||
K[2] = c1-c2;
|
||||
K[3] = K[1]+r;
|
||||
K[4] = K[1]-r;
|
||||
K[5] = K[2]+r;
|
||||
K[6] = K[2]-r;
|
||||
K[7] = 1.0/(K[3]*K[4]);
|
||||
K[8] = 1.0/(K[5]*K[6]);
|
||||
g[0] = pow(K[3],-7.0);
|
||||
g[1] = pow(K[4],-7.0);
|
||||
g[2] = pow(K[5],-7.0);
|
||||
g[3] = pow(K[6],-7.0);
|
||||
h[0] = ((K[3]+5.0*K[1])*K[3]+30.0*K[0])*g[0];
|
||||
h[1] = ((K[4]+5.0*K[1])*K[4]+30.0*K[0])*g[1];
|
||||
h[2] = ((K[5]+5.0*K[2])*K[5]-30.0*K[0])*g[2];
|
||||
h[3] = ((K[6]+5.0*K[2])*K[6]-30.0*K[0])*g[3];
|
||||
g[0] *= 42.0*K[0]/K[3]+6.0*K[1]+K[3];
|
||||
g[1] *= 42.0*K[0]/K[4]+6.0*K[1]+K[4];
|
||||
g[2] *= -42.0*K[0]/K[5]+6.0*K[2]+K[5];
|
||||
g[3] *= -42.0*K[0]/K[6]+6.0*K[2]+K[6];
|
||||
|
||||
fR = a12[itype][jtype]*sigma6[itype][jtype]/r/37800.0;
|
||||
phi = fR * (h[0]-h[1]-h[2]+h[3]);
|
||||
dUR = phi/r + 5.0*fR*(g[0]+g[1]-g[2]-g[3]);
|
||||
dUA = -a12[itype][jtype]/3.0*r*((2.0*K[0]*K[7]+1.0)*K[7] +
|
||||
(2.0*K[0]*K[8]-1.0)*K[8]);
|
||||
one.fforce = factor_lj*(dUR+dUA)/r;
|
||||
|
||||
if (eflag)
|
||||
phi += a12[itype][jtype]/6.0*(2.0*K[0]*(K[7]+K[8])-log(K[8]/K[7])) -
|
||||
offset[itype][jtype];
|
||||
break;
|
||||
}
|
||||
|
||||
if (eflag) {
|
||||
one.eng_vdwl = factor_lj*phi;
|
||||
one.eng_coul = 0.0;
|
||||
}
|
||||
}
|
||||
|
|
@ -0,0 +1,48 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
www.cs.sandia.gov/~sjplimp/lammps.html
|
||||
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
|
||||
|
||||
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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifndef PAIR_COLLOID_H
|
||||
#define PAIR_COLLOID_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairColloid : public Pair {
|
||||
public:
|
||||
PairColloid(class LAMMPS *);
|
||||
~PairColloid();
|
||||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void single(int, int, int, int, double, double, double, int, One &);
|
||||
|
||||
private:
|
||||
double cut_global;
|
||||
double **cut;
|
||||
double **a12,**d1,**d2,**a1,**a2,**offset;
|
||||
double **sigma,**sigma3,**sigma6;
|
||||
double **lj1,**lj2,**lj3,**lj4;
|
||||
int **form;
|
||||
|
||||
void allocate();
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
@ -0,0 +1,20 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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 PairInclude
|
||||
#include "pair_colloid.h"
|
||||
#endif
|
||||
|
||||
#ifdef PairClass
|
||||
PairStyle(colloid,PairColloid)
|
||||
#endif
|
||||
Loading…
Reference in New Issue