From bd6dd658d6b037c03203d413fdff71f358cbc15b Mon Sep 17 00:00:00 2001 From: Joel Clemmer Date: Wed, 7 Apr 2021 17:21:16 -0600 Subject: [PATCH] Updating to master, misc style changes --- src/USER-OMP/npair_full_multi_omp.cpp | 2 +- src/USER-OMP/npair_half_multi_newtoff_omp.cpp | 4 +- src/USER-OMP/npair_half_multi_newton_omp.cpp | 8 +- .../npair_half_multi_newton_tri_omp.cpp | 4 +- src/comm.cpp | 18 ++-- src/comm_brick.cpp | 26 ++--- src/comm_tiled.cpp | 22 ++--- src/nbin_multi.cpp | 2 +- src/neighbor.cpp | 98 +++++++++---------- src/npair_half_multi_newtoff.cpp | 4 +- src/npair_half_multi_newton.cpp | 4 +- src/npair_half_multi_newton_tri.cpp | 2 +- src/npair_half_size_multi_newtoff.cpp | 4 +- src/npair_half_size_multi_newton.cpp | 8 +- src/npair_half_size_multi_newton_tri.cpp | 4 +- src/nstencil.cpp | 6 +- src/pair_hybrid.cpp | 8 +- 17 files changed, 112 insertions(+), 112 deletions(-) diff --git a/src/USER-OMP/npair_full_multi_omp.cpp b/src/USER-OMP/npair_full_multi_omp.cpp index 4fc6fb4a68..a6df0c6dbe 100755 --- a/src/USER-OMP/npair_full_multi_omp.cpp +++ b/src/USER-OMP/npair_full_multi_omp.cpp @@ -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 diff --git a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp index ed0e770b2f..bf5d5efa69 100755 --- a/src/USER-OMP/npair_half_multi_newtoff_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newtoff_omp.cpp @@ -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]; diff --git a/src/USER-OMP/npair_half_multi_newton_omp.cpp b/src/USER-OMP/npair_half_multi_newton_omp.cpp index 13d286ab5b..00e4b6c624 100755 --- a/src/USER-OMP/npair_half_multi_newton_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_omp.cpp @@ -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; diff --git a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp index cb758673d4..31e7635414 100755 --- a/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp +++ b/src/USER-OMP/npair_half_multi_newton_tri_omp.cpp @@ -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; diff --git a/src/comm.cpp b/src/comm.cpp index 7e3d6d839b..dc6d75dd79 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -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]); } } diff --git a/src/comm_brick.cpp b/src/comm_brick.cpp index 50c18e5fe7..b6306eb042 100644 --- a/src/comm_brick.cpp +++ b/src/comm_brick.cpp @@ -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++; } diff --git a/src/comm_tiled.cpp b/src/comm_tiled.cpp index 27f630f720..da3bb3a65f 100644 --- a/src/comm_tiled.cpp +++ b/src/comm_tiled.cpp @@ -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"); } diff --git a/src/nbin_multi.cpp b/src/nbin_multi.cpp index a39f10d074..3bfe26239b 100644 --- a/src/nbin_multi.cpp +++ b/src/nbin_multi.cpp @@ -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 diff --git a/src/neighbor.cpp b/src/neighbor.cpp index def4cbd228..5a4c574ce9 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -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]]; } } diff --git a/src/npair_half_multi_newtoff.cpp b/src/npair_half_multi_newtoff.cpp index 5f050429ac..e1f66800dc 100755 --- a/src/npair_half_multi_newtoff.cpp +++ b/src/npair_half_multi_newtoff.cpp @@ -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]; diff --git a/src/npair_half_multi_newton.cpp b/src/npair_half_multi_newton.cpp index 18e66d4adb..4cf30f0ce5 100755 --- a/src/npair_half_multi_newton.cpp +++ b/src/npair_half_multi_newton.cpp @@ -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; diff --git a/src/npair_half_multi_newton_tri.cpp b/src/npair_half_multi_newton_tri.cpp index 90c6cf714d..556529eba6 100755 --- a/src/npair_half_multi_newton_tri.cpp +++ b/src/npair_half_multi_newton_tri.cpp @@ -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 diff --git a/src/npair_half_size_multi_newtoff.cpp b/src/npair_half_size_multi_newtoff.cpp index 77aa4f746b..23ea27b209 100644 --- a/src/npair_half_size_multi_newtoff.cpp +++ b/src/npair_half_size_multi_newtoff.cpp @@ -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]; diff --git a/src/npair_half_size_multi_newton.cpp b/src/npair_half_size_multi_newton.cpp index 67715ebe68..50db6c19ec 100755 --- a/src/npair_half_size_multi_newton.cpp +++ b/src/npair_half_size_multi_newton.cpp @@ -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; diff --git a/src/npair_half_size_multi_newton_tri.cpp b/src/npair_half_size_multi_newton_tri.cpp index 2bf033781e..290c8c76f4 100755 --- a/src/npair_half_size_multi_newton_tri.cpp +++ b/src/npair_half_size_multi_newton_tri.cpp @@ -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; diff --git a/src/nstencil.cpp b/src/nstencil.cpp index ba7259a9fc..729b690ba1 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -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, diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 6e8b55fd67..075290ef38 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -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;