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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5103 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-10-22 21:26:02 +00:00
parent 49f49a85e3
commit 8889d8dfb9
8 changed files with 299 additions and 25 deletions
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32
src/pair_gauss.cpp
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@ -37,12 +37,18 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairGauss::PairGauss(LAMMPS *lmp) :Pair(lmp) {}
PairGauss::PairGauss(LAMMPS *lmp) :Pair(lmp)
{
nextra = 1;
pvector = new double[1];
}
/* ---------------------------------------------------------------------- */
PairGauss::~PairGauss()
{
delete [] pvector;
if (allocated) {
memory->destroy_2d_int_array(setflag);
memory->destroy_2d_double_array(cutsq);
@ -66,7 +72,8 @@ void PairGauss::compute(int eflag, int vflag)
evdwl = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
int occ = 0;
double **x = atom->x;
double **f = atom->f;
int *type = atom->type;
@ -98,7 +105,12 @@ void PairGauss::compute(int eflag, int vflag)
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
// define a Gaussian well to be occupied if
// the site it interacts with is within the force maximum
if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++;
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
r = sqrt(rsq);
@ -120,11 +132,12 @@ void PairGauss::compute(int eflag, int vflag)
offset[itype][jtype]);
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
evdwl,0.0,fpair,delx,dely,delz);
}
}
}
if (eflag_global) pvector[0] = occ;
if (vflag_fdotr) virial_compute();
}
@ -314,3 +327,12 @@ double PairGauss::single(int i, int j, int itype, int jtype, double rsq,
fforce = forcelj*r2inv;
return philj;
}
/* ---------------------------------------------------------------------- */
void *PairGauss::extract(char *str, int &dim)
{
dim = 2;
if (strcmp(str,"a") == 0) return (void *) a;
return NULL;
}