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fix whitespace (again)

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This commit is contained in:
Axel Kohlmeyer
2023-07-10 22:35:36 -04:00
parent fbbf44fb8e
commit 6bd965f0df
10 changed files with 188 additions and 188 deletions
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2
src/compute_property_local.cpp
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@ -406,7 +406,7 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag)
// itag = jtag is possible for long cutoffs that include images of self
// do not need triclinic logic here b/c neighbor list itself is correct
if (newton_pair == 0 && j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {

36
src/npair_half_bin_newton_tri.cpp
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@ -88,28 +88,28 @@ void NPairHalfBinNewtonTri::build(NeighList *list)
// cannot use I/J exact coord comparision
// b/c transforming orthog -> lambda -> orthog for ghost atoms
// with an added PBC offset can shift all 3 coords by epsilon
ibin = atom2bin[i];
for (k = 0; k < nstencil; k++) {
for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
if (j <= i) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
if (j <= i) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
jtype = type[j];
if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

98
src/npair_half_multi_newton_tri.cpp
View File

@ -91,11 +91,11 @@ void NPairHalfMultiNewtonTri::build(NeighList *list)
ibin = atom2bin[i];
// loop through stencils for all collections
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
@ -109,60 +109,60 @@ void NPairHalfMultiNewtonTri::build(NeighList *list)
// cannot use I/J exact coord comparision
// b/c transforming orthog -> lambda -> orthog for ghost atoms
// with an added PBC offset can shift all 3 coords by epsilon
s = stencil_multi[icollection][jcollection];
ns = nstencil_multi[icollection][jcollection];
for (k = 0; k < ns; k++) {
js = binhead_multi[jcollection][jbin + s[k]];
for (j = js; j >= 0; j = bins[j]) {
// if same size (same collection), exclude half of interactions
if (cutcollectionsq[icollection][icollection] ==
cutcollectionsq[jcollection][jcollection]) {
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
}
js = binhead_multi[jcollection][jbin + s[k]];
for (j = js; j >= 0; j = bins[j]) {
jtype = type[j];
if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
// if same size (same collection), exclude half of interactions
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (cutcollectionsq[icollection][icollection] ==
cutcollectionsq[jcollection][jcollection]) {
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
}
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular != Atom::ATOMIC) {
if (!moltemplate)
which = find_special(special[i],nspecial[i],tag[j]);
else if (imol >= 0)
which = find_special(onemols[imol]->special[iatom],
onemols[imol]->nspecial[iatom],
tag[j]-tagprev);
else which = 0;
if (which == 0) neighptr[n++] = j;
else if (domain->minimum_image_check(delx,dely,delz))
neighptr[n++] = j;
else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
} else neighptr[n++] = j;
}
}
jtype = type[j];
if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
if (rsq <= cutneighsq[itype][jtype]) {
if (molecular != Atom::ATOMIC) {
if (!moltemplate)
which = find_special(special[i],nspecial[i],tag[j]);
else if (imol >= 0)
which = find_special(onemols[imol]->special[iatom],
onemols[imol]->nspecial[iatom],
tag[j]-tagprev);
else which = 0;
if (which == 0) neighptr[n++] = j;
else if (domain->minimum_image_check(delx,dely,delz))
neighptr[n++] = j;
else if (which > 0) neighptr[n++] = j ^ (which << SBBITS);
} else neighptr[n++] = j;
}
}
}
}

32
src/npair_half_multi_old_newton_tri.cpp
View File

@ -102,22 +102,22 @@ void NPairHalfMultiOldNewtonTri::build(NeighList *list)
jtype = type[j];
if (cutsq[jtype] < distsq[k]) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

36
src/npair_half_respa_bin_newton_tri.cpp
View File

@ -118,24 +118,24 @@ void NPairHalfRespaBinNewtonTri::build(NeighList *list)
ibin = atom2bin[i];
for (k = 0; k < nstencil; k++) {
for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
if (j <= i) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
if (j <= i) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
jtype = type[j];
if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

34
src/npair_half_size_bin_newton_tri.cpp
View File

@ -101,23 +101,23 @@ void NPairHalfSizeBinNewtonTri::build(NeighList *list)
for (k = 0; k < nstencil; k++) {
for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) {
if (j <= i) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
if (j <= i) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
if (exclude && exclusion(i,j,type[i],type[j],mask,molecule)) continue;

100
src/npair_half_size_multi_newton_tri.cpp
View File

@ -98,11 +98,11 @@ void NPairHalfSizeMultiNewtonTri::build(NeighList *list)
ibin = atom2bin[i];
// loop through stencils for all collections
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
@ -119,61 +119,61 @@ void NPairHalfSizeMultiNewtonTri::build(NeighList *list)
ns = nstencil_multi[icollection][jcollection];
for (k = 0; k < ns; k++) {
js = binhead_multi[jcollection][jbin + s[k]];
for (j = js; j >= 0; j = bins[j]) {
js = binhead_multi[jcollection][jbin + s[k]];
for (j = js; j >= 0; j = bins[j]) {
// if same size (same collection), exclude half of interactions
// if same size (same collection), exclude half of interactions
if (cutcollectionsq[icollection][icollection] ==
cutcollectionsq[jcollection][jcollection]) {
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
cutcollectionsq[jcollection][jcollection]) {
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
}
jtype = type[j];
if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
radsum = radi + radius[j];
cutdistsq = (radsum+skin) * (radsum+skin);
if (rsq <= cutdistsq) {
jh = j;
if (history && rsq < radsum*radsum)
jh = jh ^ mask_history;
if (molecular != Atom::ATOMIC) {
if (!moltemplate)
which = find_special(special[i],nspecial[i],tag[j]);
else if (imol >= 0)
which = find_special(onemols[imol]->special[iatom],
onemols[imol]->nspecial[iatom],
tag[j]-tagprev);
else which = 0;
if (which == 0) neighptr[n++] = jh;
else if (domain->minimum_image_check(delx,dely,delz))
neighptr[n++] = jh;
else if (which > 0) neighptr[n++] = jh ^ (which << SBBITS);
} else neighptr[n++] = jh;
}
}
delx = xtmp - x[j][0];
dely = ytmp - x[j][1];
delz = ztmp - x[j][2];
rsq = delx*delx + dely*dely + delz*delz;
radsum = radi + radius[j];
cutdistsq = (radsum+skin) * (radsum+skin);
if (rsq <= cutdistsq) {
jh = j;
if (history && rsq < radsum*radsum)
jh = jh ^ mask_history;
if (molecular != Atom::ATOMIC) {
if (!moltemplate)
which = find_special(special[i],nspecial[i],tag[j]);
else if (imol >= 0)
which = find_special(onemols[imol]->special[iatom],
onemols[imol]->nspecial[iatom],
tag[j]-tagprev);
else which = 0;
if (which == 0) neighptr[n++] = jh;
else if (domain->minimum_image_check(delx,dely,delz))
neighptr[n++] = jh;
else if (which > 0) neighptr[n++] = jh ^ (which << SBBITS);
} else neighptr[n++] = jh;
}
}
}
}

34
src/npair_half_size_multi_old_newton_tri.cpp
View File

@ -108,23 +108,23 @@ void NPairHalfSizeMultiOldNewtonTri::build(NeighList *list)
jtype = type[j];
if (cutsq[jtype] < distsq[k]) continue;
if (j <= i) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
if (j <= i) continue;
if (j >= nlocal) {
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (fabs(x[j][2]-ztmp) > delta) {
if (x[j][2] < ztmp) continue;
} else if (fabs(x[j][1]-ytmp) > delta) {
if (x[j][1] < ytmp) continue;
} else {
if (x[j][0] < xtmp) continue;
}
}
}
if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue;

2
src/npair_halffull_newton_trim.cpp
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@ -85,7 +85,7 @@ void NPairHalffullNewtonTrim::build(NeighList *list)
for (jj = 0; jj < jnum; jj++) {
joriginal = jlist[jj];
j = joriginal & NEIGHMASK;
if (j < nlocal) {
if (i > j) continue;
} else if (triclinic) {

2
src/nstencil_half_bin_3d_tri.cpp
View File

@ -33,7 +33,7 @@ void NStencilHalfBin3dTri::create()
// with an added PBC offset can shift all 3 coords by epsilon
// thus for an I/J owned/ghost pair, the xyz coords
// and bin assignments can be different on I proc vs J proc
nstencil = 0;
for (k = -sz; k <= sz; k++)