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Updating to master, misc style changes

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This commit is contained in:
Joel Clemmer
2021-04-07 17:21:16 -06:00
parent d54384dd91
commit bd6dd658d6
17 changed files with 112 additions and 112 deletions
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2
src/USER-OMP/npair_full_multi_omp.cpp
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@ -98,7 +98,7 @@ void NPairFullMultiOmp::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// loop over all atoms in surrounding bins in stencil including self

4
src/USER-OMP/npair_half_multi_newtoff_omp.cpp
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@ -100,7 +100,7 @@ void NPairHalfMultiNewtoffOmp::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// loop over all atoms in other bins in stencil including self
@ -114,7 +114,7 @@ void NPairHalfMultiNewtoffOmp::build(NeighList *list)
for (k = 0; k < ns; k++) {
js = binhead_multi[jcollection][jbin + s[k]];
for (j = js; j >=0; j = bins[j]) {
for (j = js; j >= 0; j = bins[j]) {
if (j <= i) continue;
jtype = type[j];

8
src/USER-OMP/npair_half_multi_newton_omp.cpp
View File

@ -99,13 +99,13 @@ void NPairHalfMultiNewtonOmp::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// if same size: uses half stencil so check central bin
if(cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if (cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if(icollection == jcollection) js = bins[i];
if (icollection == jcollection) js = bins[i];
else js = binhead_multi[jcollection][jbin];
// if same collection,
@ -117,7 +117,7 @@ void NPairHalfMultiNewtonOmp::build(NeighList *list)
// if j is ghost, only store if j coords are "above and to the right" of i
for (j = js; j >= 0; j = bins[j]) {
if(icollection != jcollection and j < i) continue;
if ((icollection != jcollection) && (j < i)) continue;
if (j >= nlocal) {
if (x[j][2] < ztmp) continue;

4
src/USER-OMP/npair_half_multi_newton_tri_omp.cpp
View File

@ -100,7 +100,7 @@ void NPairHalfMultiNewtonTriOmp::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// loop over all atoms in bins in stencil
@ -120,7 +120,7 @@ void NPairHalfMultiNewtonTriOmp::build(NeighList *list)
for (j = js; j >= 0; j = bins[j]) {
// if same size (same collection), use half stencil
if(cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if (cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if (x[j][2] < ztmp) continue;
if (x[j][2] == ztmp) {
if (x[j][1] < ytmp) continue;

18
src/comm.cpp
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@ -246,15 +246,15 @@ void Comm::init()
for (int i = 0; i < nfix; i++)
if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
if(mode == Comm::MULTI and neighbor->style != Neighbor::MULTI)
if ((mode == Comm::MULTI) && (neighbor->style != Neighbor::MULTI))
error->all(FLERR,"Cannot use comm mode multi without multi-style neighbor lists");
if(multi_reduce){
if (multi_reduce) {
if (force->newton == 0)
error->all(FLERR,"Cannot use multi/reduce communication with Newton off");
if (neighbor->any_full())
error->all(FLERR,"Cannot use multi/reduce communication with a full neighbor list");
if(mode != Comm::MULTI)
if (mode != Comm::MULTI)
error->all(FLERR,"Cannot use multi/reduce communication without mode multi");
}
}
@ -293,11 +293,11 @@ void Comm::modify_params(int narg, char **arg)
// need to reset cutghostuser when switching comm mode
if (mode == Comm::MULTI) cutghostuser = 0.0;
if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
if(cutusermulti){
if (cutusermulti) {
memory->destroy(cutusermulti);
cutusermulti = nullptr;
}
if(cutusermultiold){
if (cutusermultiold) {
memory->destroy(cutusermultiold);
cutusermultiold = nullptr;
}
@ -306,7 +306,7 @@ void Comm::modify_params(int narg, char **arg)
// need to reset cutghostuser when switching comm mode
if (mode == Comm::SINGLE) cutghostuser = 0.0;
if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
if(cutusermultiold){
if (cutusermultiold) {
memory->destroy(cutusermultiold);
cutusermultiold = nullptr;
}
@ -315,7 +315,7 @@ void Comm::modify_params(int narg, char **arg)
// need to reset cutghostuser when switching comm mode
if (mode == Comm::SINGLE) cutghostuser = 0.0;
if (mode == Comm::MULTI) cutghostuser = 0.0;
if(cutusermulti){
if (cutusermulti) {
memory->destroy(cutusermulti);
cutusermulti = nullptr;
}
@ -743,8 +743,8 @@ double Comm::get_comm_cutoff()
}
// Check maximum interval size for neighbor multi
if(neighbor->interval_collection_flag){
for(int i = 0; i < neighbor->ncollections; i++){
if (neighbor->interval_collection_flag) {
for (int i = 0; i < neighbor->ncollections; i++){
maxcommcutoff = MAX(maxcommcutoff, neighbor->collection2cut[i]);
}
}

26
src/comm_brick.cpp
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@ -145,9 +145,9 @@ void CommBrick::init()
ncollections = neighbor->ncollections;
allocate_multi(maxswap);
memory->create(cutghostmulti,ncollections,3,"comm:cutghostmulti");
if(cutusermultiflag) {
if (cutusermultiflag) {
memory->grow(cutusermulti,ncollections,"comm:cutusermulti");
for(int i = ncollections_prior; i < ncollections; i++)
for (int i = ncollections_prior; i < ncollections; i++)
cutusermulti[i] = -1.0;
}
@ -206,15 +206,15 @@ void CommBrick::setup()
ncollections = neighbor->ncollections;
// reallocate memory for multi-style communication at setup if ncollections change
if(ncollections_prior != ncollections){
if(multilo) free_multi();
if(cutghostmulti) memory->destroy(cutghostmulti);
if (ncollections_prior != ncollections) {
if (multilo) free_multi();
if (cutghostmulti) memory->destroy(cutghostmulti);
allocate_multi(maxswap);
memory->create(cutghostmulti,ncollections,3,"comm:cutghostmulti");
if(cutusermultiflag) {
if (cutusermultiflag) {
memory->grow(cutusermulti,ncollections,"comm:cutusermulti");
for(i = ncollections_prior; i < ncollections; i++)
for (i = ncollections_prior; i < ncollections; i++)
cutusermulti[i] = -1.0;
}
@ -223,11 +223,11 @@ void CommBrick::setup()
// parse any cutoff/multi commands
int nhi, nlo;
for(auto it = usermultiargs.begin(); it != usermultiargs.end(); it ++) {
for (auto it = usermultiargs.begin(); it != usermultiargs.end(); it ++) {
utils::bounds(FLERR,it->first,0,ncollections,nlo,nhi,error);
if(nhi >= ncollections)
if (nhi >= ncollections)
error->all(FLERR, "Unused collection id in comm_modify cutoff/multi command");
for (j=nlo; j<=nhi; ++j)
for (j = nlo; j<=nhi; ++j)
cutusermulti[j] = it->second;
}
usermultiargs.clear();
@ -249,7 +249,7 @@ void CommBrick::setup()
}
for (j = 0; j < ncollections; j++){
if(multi_reduce and cutcollectionsq[j][j] > cutcollectionsq[i][i]) continue;
if (multi_reduce && (cutcollectionsq[j][j] > cutcollectionsq[i][i])) continue;
cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutcollectionsq[i][j]));
cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutcollectionsq[i][j]));
cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutcollectionsq[i][j]));
@ -815,7 +815,7 @@ void CommBrick::borders()
AtomVec *avec = atom->avec;
// After exchanging/sorting, need to reconstruct collection array for border communication
if(mode == Comm::MULTI) neighbor->build_collection(0);
if (mode == Comm::MULTI) neighbor->build_collection(0);
// do swaps over all 3 dimensions
@ -989,7 +989,7 @@ void CommBrick::borders()
firstrecv[iswap] = atom->nlocal + atom->nghost;
nprior = atom->nlocal + atom->nghost;
atom->nghost += nrecv;
if(neighbor->style == Neighbor::MULTI) neighbor->build_collection(nprior);
if (neighbor->style == Neighbor::MULTI) neighbor->build_collection(nprior);
iswap++;
}

22
src/comm_tiled.cpp
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@ -191,16 +191,16 @@ void CommTiled::setup()
ncollections = neighbor->ncollections;
// allocate memory for multi-style communication at setup as ncollections can change
if(ncollections_prior != ncollections){
if (ncollections_prior != ncollections) {
memory->destroy(cutghostmulti);
if (mode == Comm::MULTI)
memory->create(cutghostmulti,ncollections,3,"comm:cutghostmulti");
for(i = 0; i < maxswap; i ++)
for (i = 0; i < maxswap; i ++)
grow_swap_send_multi(i,DELTA_PROCS);
if(cutusermultiflag){
if (cutusermultiflag) {
memory->grow(cutusermulti,ncollections,"comm:cutusermulti");
for(i = ncollections_prior; i < ncollections; i++)
for (i = ncollections_prior; i < ncollections; i++)
cutusermulti[i] = -1.0;
}
@ -209,12 +209,12 @@ void CommTiled::setup()
// parse any cutoff/multi commands
int nhi, nlo;
for(auto it = usermultiargs.begin(); it != usermultiargs.end(); it ++) {
for (auto it = usermultiargs.begin(); it != usermultiargs.end(); it ++) {
utils::bounds(FLERR,it->first,0,ncollections,nlo,nhi,error);
if(nhi >= ncollections)
if (nhi >= ncollections)
error->all(FLERR, "Unused collection id in comm_modify cutoff/multi command");
for (j=nlo; j<=nhi; ++j)
for (j = nlo; j <= nhi; ++j)
cutusermulti[j] = it->second;
}
usermultiargs.clear();
@ -236,7 +236,7 @@ void CommTiled::setup()
}
for (j = 0; j < ncollections; j++){
if(multi_reduce and cutcollectionsq[j][j] > cutcollectionsq[i][i]) continue;
if (multi_reduce && (cutcollectionsq[j][j] > cutcollectionsq[i][i])) continue;
cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutcollectionsq[i][j]));
cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutcollectionsq[i][j]));
cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutcollectionsq[i][j]));
@ -1066,7 +1066,7 @@ void CommTiled::borders()
AtomVec *avec = atom->avec;
// After exchanging, need to reconstruct collection array for border communication
if(mode == Comm::MULTI) neighbor->build_collection(0);
if (mode == Comm::MULTI) neighbor->build_collection(0);
// send/recv max one = max # of atoms in single send/recv for any swap
// send/recv max all = max # of atoms in all sends/recvs within any swap
@ -1357,7 +1357,7 @@ void CommTiled::borders()
if (n) {
nprior = atom->nghost + atom->nlocal;
atom->nghost += forward_recv_offset[iswap][n-1] + recvnum[iswap][n-1];
if(neighbor->style == Neighbor::MULTI) neighbor->build_collection(nprior);
if (neighbor->style == Neighbor::MULTI) neighbor->build_collection(nprior);
}
}
@ -2405,7 +2405,7 @@ void CommTiled::grow_swap_send_multi(int i, int n)
{
memory->destroy(sendbox_multi[i]);
if(ncollections > 0)
if (ncollections > 0)
memory->create(sendbox_multi[i],n,ncollections,6,"comm:sendbox_multi");
}

2
src/nbin_multi.cpp
View File

@ -234,7 +234,7 @@ void NBinMulti::setup_bins(int /*style*/)
if (binsize_optimal*bininvx_multi[n] > CUT2BIN_RATIO ||
binsize_optimal*bininvy_multi[n] > CUT2BIN_RATIO)
error->all(FLERR,"Cannot use neighbor bins - box size << cutoff");
if(dimension == 3 and binsize_optimal*bininvz_multi[n] > CUT2BIN_RATIO)
if ((dimension == 3) && (binsize_optimal*bininvz_multi[n] > CUT2BIN_RATIO))
error->all(FLERR,"Cannot use neighbor bins - box size << cutoff");
// mbinlo/hi = lowest and highest global bins my ghost atoms could be in

98
src/neighbor.cpp
View File

@ -359,16 +359,16 @@ void Neighbor::init()
cutneighmaxsq = cutneighmax * cutneighmax;
// Define cutoffs for multi
if(style == Neighbor::MULTI){
if (style == Neighbor::MULTI) {
int icollection, jcollection;
// If collections not yet defined, create default map using types
if(not custom_collection_flag) {
if (not custom_collection_flag) {
ncollections = n;
interval_collection_flag = 0;
if(not type2collection)
if (not type2collection)
memory->create(type2collection,n+1,"neigh:type2collection");
for(i = 1; i <= n; i++)
for (i = 1; i <= n; i++)
type2collection[i] = i-1;
}
@ -384,30 +384,30 @@ void Neighbor::init()
//
// Define collection cutoffs
for(i = 0; i < ncollections; i++)
for(j = 0; j < ncollections; j++)
for (i = 0; i < ncollections; i++)
for (j = 0; j < ncollections; j++)
cutcollectionsq[i][j] = 0.0;
if(not interval_collection_flag){
if (not interval_collection_flag) {
finite_cut_flag = 0;
for(i = 1; i <= n; i++){
for (i = 1; i <= n; i++){
icollection = type2collection[i];
for(j = 1; j <= n; j++){
for (j = 1; j <= n; j++){
jcollection = type2collection[j];
if(cutneighsq[i][j] > cutcollectionsq[icollection][jcollection]) {
if (cutneighsq[i][j] > cutcollectionsq[icollection][jcollection]) {
cutcollectionsq[icollection][jcollection] = cutneighsq[i][j];
cutcollectionsq[jcollection][icollection] = cutneighsq[i][j];
}
}
}
} else {
if(force->pair->finitecutflag){
if (force->pair->finitecutflag) {
finite_cut_flag = 1;
// If cutoffs depend on finite atom sizes, use radii of intervals to find cutoffs
double ri, rj, tmp;
for(i = 0; i < ncollections; i++){
for (i = 0; i < ncollections; i++){
ri = collection2cut[i]*0.5;
for(j = 0; j < ncollections; j++){
for (j = 0; j < ncollections; j++){
rj = collection2cut[j]*0.5;
tmp = force->pair->radii2cut(ri, rj) + skin;
cutcollectionsq[i][j] = tmp*tmp;
@ -417,33 +417,33 @@ void Neighbor::init()
finite_cut_flag = 0;
// Map types to collections
if(not type2collection)
if (not type2collection)
memory->create(type2collection,n+1,"neigh:type2collection");
for(i = 1; i <= n; i++)
for (i = 1; i <= n; i++)
type2collection[i] = -1;
double cuttmp;
for(i = 1; i <= n; i++){
for (i = 1; i <= n; i++){
// Remove skin added to cutneighsq
cuttmp = sqrt(cutneighsq[i][i]) - skin;
for(icollection = 0; icollection < ncollections; icollection ++){
if(collection2cut[icollection] >= cuttmp) {
for (icollection = 0; icollection < ncollections; icollection ++){
if (collection2cut[icollection] >= cuttmp) {
type2collection[i] = icollection;
break;
}
}
if(type2collection[i] == -1)
if (type2collection[i] == -1)
error->all(FLERR, "Pair cutoff exceeds interval cutoffs for multi");
}
// Define cutoffs
for(i = 1; i <= n; i++){
for (i = 1; i <= n; i++){
icollection = type2collection[i];
for(j = 1; j <= n; j++){
for (j = 1; j <= n; j++){
jcollection = type2collection[j];
if(cutneighsq[i][j] > cutcollectionsq[icollection][jcollection]) {
if (cutneighsq[i][j] > cutcollectionsq[icollection][jcollection]) {
cutcollectionsq[icollection][jcollection] = cutneighsq[i][j];
cutcollectionsq[jcollection][icollection] = cutneighsq[i][j];
}
@ -2175,7 +2175,7 @@ void Neighbor::build(int topoflag)
int nlocal = atom->nlocal;
int nall = nlocal + atom->nghost;
// rebuild collection array from scratch
if(style == Neighbor::MULTI) build_collection(0);
if (style == Neighbor::MULTI) build_collection(0);
// check that using special bond flags will not overflow neigh lists
@ -2500,15 +2500,15 @@ void Neighbor::modify_params(int narg, char **arg)
} else error->all(FLERR,"Illegal neigh_modify command");
} else if (strcmp(arg[iarg],"collection/interval") == 0) {
if(style != Neighbor::MULTI)
if (style != Neighbor::MULTI)
error->all(FLERR,"Cannot use collection/interval command without multi setting");
if(iarg+2 > narg)
if (iarg+2 > narg)
error->all(FLERR,"Invalid collection/interval command");
ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if(ncollections < 1)
if (ncollections < 1)
error->all(FLERR,"Invalid collection/interval command");
if(iarg+1+ncollections > narg)
if (iarg+1+ncollections > narg)
error->all(FLERR,"Invalid collection/interval command");
int ntypes = atom->ntypes;
@ -2521,26 +2521,26 @@ void Neighbor::modify_params(int narg, char **arg)
// Set upper cutoff for each collection
char *id;
double cut_interval;
for(i = 0; i < ncollections; i++){
for (i = 0; i < ncollections; i++){
cut_interval = utils::numeric(FLERR,arg[iarg+2+i],false,lmp);
collection2cut[i] = cut_interval;
if(i != 0)
if(collection2cut[i-1] >= collection2cut[i])
if (i != 0)
if (collection2cut[i-1] >= collection2cut[i])
error->all(FLERR,"Nonsequential interval cutoffs in collection/interval setting");
}
iarg += 2 + ncollections;
} else if (strcmp(arg[iarg],"collection/type") == 0) {
if(style != Neighbor::MULTI)
if (style != Neighbor::MULTI)
error->all(FLERR,"Cannot use collection/type command without multi setting");
if(iarg+2 > narg)
if (iarg+2 > narg)
error->all(FLERR,"Invalid collection/type command");
ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if(ncollections < 1)
if (ncollections < 1)
error->all(FLERR,"Invalid collection/interval command");
if(iarg+1+ncollections > narg)
if (iarg+1+ncollections > narg)
error->all(FLERR,"Invalid collection/type command");
int ntypes = atom->ntypes;
@ -2548,17 +2548,17 @@ void Neighbor::modify_params(int narg, char **arg)
interval_collection_flag = 0;
custom_collection_flag = 1;
if(not type2collection)
if (not type2collection)
memory->create(type2collection,ntypes+1,"neigh:type2collection");
// Erase previous mapping
for(i = 1; i <= ntypes; i++)
for (i = 1; i <= ntypes; i++)
type2collection[i] = -1;
// For each custom range, define mapping for types in interval
int nfield;
char *str;
for(i = 0; i < ncollections; i++){
for (i = 0; i < ncollections; i++){
n = strlen(arg[iarg+2+i]) + 1;
str = new char[n];
strcpy(str,arg[iarg+2+i]);
@ -2570,7 +2570,7 @@ void Neighbor::modify_params(int narg, char **arg)
utils::bounds(FLERR,field,1,ntypes,nlo,nhi,error);
for (k = nlo; k <= nhi; k++) {
if(type2collection[k] != -1)
if (type2collection[k] != -1)
error->all(FLERR,"Type specified more than once in collection/type commnd");
type2collection[k] = i;
}
@ -2580,8 +2580,8 @@ void Neighbor::modify_params(int narg, char **arg)
}
// Check for undefined atom type
for(i = 1; i <= ntypes; i++){
if(type2collection[i] == -1){
for (i = 1; i <= ntypes; i++){
if (type2collection[i] == -1) {
error->all(FLERR,"Type missing in collection/type commnd");
}
}
@ -2632,8 +2632,8 @@ int Neighbor::exclude_setting()
int Neighbor::any_full()
{
int any_full = 0;
for(int i = 0; i < old_nrequest; i++) {
if(old_requests[i]->full) any_full = 1;
for (int i = 0; i < old_nrequest; i++) {
if (old_requests[i]->full) any_full = 1;
}
return any_full;
}
@ -2648,31 +2648,31 @@ void Neighbor::build_collection(int istart)
error->all(FLERR, "Cannot define atom collections without neighbor style multi");
int nmax = atom->nlocal+atom->nghost;
if(nmax > nmax_collection){
if (nmax > nmax_collection) {
nmax_collection = nmax+DELTA_PERATOM;
memory->grow(collection, nmax_collection, "neigh:collection");
}
if(finite_cut_flag){
if (finite_cut_flag) {
double cut;
int icollection;
for(int i = istart; i < nmax; i++){
for (int i = istart; i < nmax; i++){
cut = force->pair->atom2cut(i);
collection[i] = -1;
for(icollection = 0; icollection < ncollections; icollection++){
if(collection2cut[icollection] >= cut) {
for (icollection = 0; icollection < ncollections; icollection++){
if (collection2cut[icollection] >= cut) {
collection[i] = icollection;
break;
}
}
if(collection[i] == -1)
if (collection[i] == -1)
error->one(FLERR, "Atom cutoff exceeds interval cutoffs for multi");
}
} else {
int *type = atom->type;
for(int i = istart; i < nmax; i++){
for (int i = istart; i < nmax; i++){
collection[i] = type2collection[type[i]];
}
}

4
src/npair_half_multi_newtoff.cpp
View File

@ -88,7 +88,7 @@ void NPairHalfMultiNewtoff::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// loop over all atoms in other bins in stencil including self
@ -102,7 +102,7 @@ void NPairHalfMultiNewtoff::build(NeighList *list)
for (k = 0; k < ns; k++) {
js = binhead_multi[jcollection][jbin + s[k]];
for (j = js; j >=0; j = bins[j]) {
for (j = js; j >= 0; j = bins[j]) {
if (j <= i) continue;
jtype = type[j];

4
src/npair_half_multi_newton.cpp
View File

@ -93,7 +93,7 @@ void NPairHalfMultiNewton::build(NeighList *list)
// if same size: uses half stencil so check central bin
if(cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if(icollection == jcollection) js = bins[i];
if (icollection == jcollection) js = bins[i];
else js = binhead_multi[jcollection][jbin];
// if same collection,
@ -105,7 +105,7 @@ void NPairHalfMultiNewton::build(NeighList *list)
// if j is ghost, only store if j coords are "above and to the right" of i
for (j = js; j >= 0; j = bins[j]) {
if(icollection != jcollection and j < i) continue;
if((icollection != jcollection) && (j < i)) continue;
if (j >= nlocal) {
if (x[j][2] < ztmp) continue;

2
src/npair_half_multi_newton_tri.cpp
View File

@ -87,7 +87,7 @@ void NPairHalfMultiNewtonTri::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// loop over all atoms in bins in stencil

4
src/npair_half_size_multi_newtoff.cpp
View File

@ -79,7 +79,7 @@ void NPairHalfSizeMultiNewtoff::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// loop over all atoms in other bins in stencil including self
@ -93,7 +93,7 @@ void NPairHalfSizeMultiNewtoff::build(NeighList *list)
for (k = 0; k < ns; k++) {
js = binhead_multi[jcollection][jbin + s[k]];
for (j = js; j >=0; j = bins[j]) {
for (j = js; j >= 0; j = bins[j]) {
if (j <= i) continue;
jtype = type[j];

8
src/npair_half_size_multi_newton.cpp
View File

@ -76,13 +76,13 @@ void NPairHalfSizeMultiNewton::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// if same size: uses half stencil so check central bin
if(cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if (cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if(icollection == jcollection) js = bins[i];
if (icollection == jcollection) js = bins[i];
else js = binhead_multi[jcollection][jbin];
// if same collection,
@ -94,7 +94,7 @@ void NPairHalfSizeMultiNewton::build(NeighList *list)
// if j is ghost, only store if j coords are "above and to the right" of i
for (j = js; j >= 0; j = bins[j]) {
if(icollection != jcollection and j < i) continue;
if ((icollection != jcollection) && (j < i)) continue;
if (j >= nlocal) {
if (x[j][2] < ztmp) continue;

4
src/npair_half_size_multi_newton_tri.cpp
View File

@ -76,7 +76,7 @@ void NPairHalfSizeMultiNewtonTri::build(NeighList *list)
for (jcollection = 0; jcollection < ncollections; jcollection++) {
// if same collection use own bin
if(icollection == jcollection) jbin = ibin;
if (icollection == jcollection) jbin = ibin;
else jbin = coord2bin(x[i], jcollection);
// loop over all atoms in bins in stencil
@ -96,7 +96,7 @@ void NPairHalfSizeMultiNewtonTri::build(NeighList *list)
for (j = js; j >= 0; j = bins[j]) {
// if same size (same collection), use half stencil
if(cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if (cutcollectionsq[icollection][icollection] == cutcollectionsq[jcollection][jcollection]){
if (x[j][2] < ztmp) continue;
if (x[j][2] == ztmp) {
if (x[j][1] < ytmp) continue;

6
src/nstencil.cpp
View File

@ -272,10 +272,10 @@ void NStencil::create_setup()
double stencil_range;
int n = ncollections;
if(nb) copy_bin_info_multi();
if (nb) copy_bin_info_multi();
// Deallocate arrays if previously allocated
if(n > maxcollections and stencil_multi){
if((n > maxcollections) && stencil_multi){
memory->destroy(nstencil_multi);
for (i = 0; i < maxcollections; i++) {
for (j = 0; j < maxcollections; j++)
@ -299,7 +299,7 @@ void NStencil::create_setup()
}
// Allocate arrays
if(!maxstencil_multi) {
if (!maxstencil_multi) {
memory->create(flag_half_multi, n, n,
"neighstencil:flag_half_multi");
memory->create(flag_skip_multi, n, n,

8
src/pair_hybrid.cpp
View File

@ -1083,9 +1083,9 @@ double PairHybrid::atom2cut(int i)
cut = 0.0;
for (int m = 0; m < nstyles; m++) {
if (styles[m]->finitecutflag){
if (styles[m]->finitecutflag) {
temp = styles[m]->atom2cut(i);
if(temp > cut) cut = temp;
if (temp > cut) cut = temp;
}
}
return cut;
@ -1101,9 +1101,9 @@ double PairHybrid::radii2cut(double r1, double r2)
cut = 0.0;
for (int m = 0; m < nstyles; m++) {
if (styles[m]->finitecutflag){
if (styles[m]->finitecutflag) {
temp = styles[m]->radii2cut(r1,r2);
if(temp > cut) cut = temp;
if (temp > cut) cut = temp;
}
}
return cut;