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add clang-format support to plugin examples

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This commit is contained in:
Axel Kohlmeyer
2021-05-05 23:51:12 -04:00
parent 5fcd0d8b79
commit 49a7bb57de
21 changed files with 376 additions and 326 deletions
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73
examples/plugins/pair_morse2_omp.cpp
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@ -28,7 +28,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) :
PairMorse2(lmp), ThrOMP(lmp, THR_PAIR)
PairMorse2(lmp), ThrOMP(lmp, THR_PAIR)
{
suffix_flag |= Suffix::OMP;
respa_enable = 0;
@ -38,14 +38,14 @@ PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) :
void PairMorse2OMP::compute(int eflag, int vflag)
{
ev_init(eflag,vflag);
ev_init(eflag, vflag);
const int nall = atom->nlocal + atom->nghost;
const int nthreads = comm->nthreads;
const int inum = list->inum;
#if defined(_OPENMP)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag, vflag)
#endif
{
int ifrom, ito, tid;
@ -57,38 +57,44 @@ void PairMorse2OMP::compute(int eflag, int vflag)
if (evflag) {
if (eflag) {
if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
else eval<1,1,0>(ifrom, ito, thr);
if (force->newton_pair)
eval<1, 1, 1>(ifrom, ito, thr);
else
eval<1, 1, 0>(ifrom, ito, thr);
} else {
if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
else eval<1,0,0>(ifrom, ito, thr);
if (force->newton_pair)
eval<1, 0, 1>(ifrom, ito, thr);
else
eval<1, 0, 0>(ifrom, ito, thr);
}
} else {
if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
else eval<0,0,0>(ifrom, ito, thr);
if (force->newton_pair)
eval<0, 0, 1>(ifrom, ito, thr);
else
eval<0, 0, 0>(ifrom, ito, thr);
}
thr->timer(Timer::PAIR);
reduce_thr(this, eflag, vflag, thr);
} // end of omp parallel region
} // end of omp parallel region
}
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
void PairMorse2OMP::eval(int iifrom, int iito, ThrData * const thr)
void PairMorse2OMP::eval(int iifrom, int iito, ThrData *const thr)
{
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r,dr,dexp,factor_lj;
int *ilist,*jlist,*numneigh,**firstneigh;
int i, j, ii, jj, jnum, itype, jtype;
double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
double rsq, r, dr, dexp, factor_lj;
int *ilist, *jlist, *numneigh, **firstneigh;
evdwl = 0.0;
const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
const int * _noalias const type = atom->type;
const dbl3_t *_noalias const x = (dbl3_t *) atom->x[0];
dbl3_t *_noalias const f = (dbl3_t *) thr->get_f()[0];
const int *_noalias const type = atom->type;
const int nlocal = atom->nlocal;
const double * _noalias const special_lj = force->special_lj;
double fxtmp,fytmp,fztmp;
const double *_noalias const special_lj = force->special_lj;
double fxtmp, fytmp, fztmp;
ilist = list->ilist;
numneigh = list->numneigh;
@ -105,7 +111,7 @@ void PairMorse2OMP::eval(int iifrom, int iito, ThrData * const thr)
itype = type[i];
jlist = firstneigh[i];
jnum = numneigh[i];
fxtmp=fytmp=fztmp=0.0;
fxtmp = fytmp = fztmp = 0.0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@ -115,32 +121,33 @@ void PairMorse2OMP::eval(int iifrom, int iito, ThrData * const thr)
delx = xtmp - x[j].x;
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
rsq = delx * delx + dely * dely + delz * delz;
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
r = sqrt(rsq);
dr = r - r0[itype][jtype];
dexp = exp(-alpha[itype][jtype] * dr);
fpair = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r;
fpair = factor_lj * morse1[itype][jtype] * (dexp * dexp - dexp) / r;
fxtmp += delx*fpair;
fytmp += dely*fpair;
fztmp += delz*fpair;
fxtmp += delx * fpair;
fytmp += dely * fpair;
fztmp += delz * fpair;
if (NEWTON_PAIR || j < nlocal) {
f[j].x -= delx*fpair;
f[j].y -= dely*fpair;
f[j].z -= delz*fpair;
f[j].x -= delx * fpair;
f[j].y -= dely * fpair;
f[j].z -= delz * fpair;
}
if (EFLAG) {
evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) -
offset[itype][jtype];
evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) -
offset[itype][jtype];
evdwl *= factor_lj;
}
if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
evdwl,0.0,fpair,delx,dely,delz,thr);
if (EVFLAG)
ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx,
dely, delz, thr);
}
}
f[i].x += fxtmp;