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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1193 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-11-30 21:54:30 +00:00
parent d9df67ded2
commit 8fb52958ce
124 changed files with 4220 additions and 3618 deletions
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52
src/pair_soft.cpp
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@ -55,10 +55,14 @@ PairSoft::~PairSoft()
void PairSoft::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz;
double r,rsq,arg,fforce,factor_lj,philj;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double r,rsq,arg,factor_lj;
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
// set current prefactor
// for minimization, set to prestop
// for dynamics, ramp from prestart to prestop
@ -74,14 +78,11 @@ void PairSoft::compute(int eflag, int vflag)
prefactor[i][j] = prestart[i][j] +
delta * (prestop[i][j] - prestart[i][j]);
eng_vdwl = 0.0;
if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
int nlocal = atom->nlocal;
int nall = atom->nlocal + atom->nghost;
int nall = nlocal + atom->nghost;
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
@ -119,38 +120,29 @@ void PairSoft::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
r = sqrt(rsq);
arg = PI*r/cut[itype][jtype];
if (r == 0.0) fforce = 0.0;
else fforce = factor_lj * prefactor[itype][jtype] *
sin(arg) * PI/cut[itype][jtype]/r;
if (r > 0.0) fpair = factor_lj * prefactor[itype][jtype] *
sin(arg) * PI/cut[itype][jtype]/r;
else fpair = 0.0;
f[i][0] += delx*fforce;
f[i][1] += dely*fforce;
f[i][2] += delz*fforce;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
f[i][2] += delz*fpair;
if (newton_pair || j < nlocal) {
f[j][0] -= delx*fforce;
f[j][1] -= dely*fforce;
f[j][2] -= delz*fforce;
f[j][0] -= delx*fpair;
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
}
if (eflag) {
philj = prefactor[itype][jtype] * (1.0+cos(arg));
if (newton_pair || j < nlocal) eng_vdwl += factor_lj*philj;
else eng_vdwl += 0.5*factor_lj*philj;
}
if (eflag)
evdwl = factor_lj * prefactor[itype][jtype] * (1.0+cos(arg));
if (vflag == 1) {
if (newton_pair == 0 && j >= nlocal) fforce *= 0.5;
virial[0] += delx*delx*fforce;
virial[1] += dely*dely*fforce;
virial[2] += delz*delz*fforce;
virial[3] += delx*dely*fforce;
virial[4] += delx*delz*fforce;
virial[5] += dely*delz*fforce;
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
}
}
}
if (vflag == 2) virial_compute();
if (vflag_fdotr) virial_compute();
}
/* ----------------------------------------------------------------------