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Change next_dvector(n, buf) to next_dvector(buf, n)

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This commit is contained in:
Richard Berger
2020-06-05 16:40:14 -04:00
parent 8b5469590d
commit 2203e1e9e5
20 changed files with 78 additions and 78 deletions
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6
src/GPU/pair_eam_alloy_gpu.cpp
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@ -415,13 +415,13 @@ void PairEAMAlloyGPU::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
reader.next_dvector(file->nr, &file->rhor[i][1]); reader.next_dvector(&file->rhor[i][1], file->nr);
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

6
src/GPU/pair_eam_fs_gpu.cpp
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@ -415,16 +415,16 @@ void PairEAMFSGPU::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
for (int j = 0; j < file->nelements; j++) { for (int j = 0; j < file->nelements; j++) {
reader.next_dvector(file->nr, &file->rhor[i][j][1]); reader.next_dvector(&file->rhor[i][j][1], file->nr);
} }
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

6
src/KOKKOS/pair_eam_alloy_kokkos.cpp
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@ -1029,13 +1029,13 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
reader.next_dvector(file->nr, &file->rhor[i][1]); reader.next_dvector(&file->rhor[i][1], file->nr);
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

6
src/KOKKOS/pair_eam_fs_kokkos.cpp
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@ -1029,16 +1029,16 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
for (int j = 0; j < file->nelements; j++) { for (int j = 0; j < file->nelements; j++) {
reader.next_dvector(file->nr, &file->rhor[i][j][1]); reader.next_dvector(&file->rhor[i][j][1], file->nr);
} }
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

10
src/MANYBODY/pair_adp.cpp
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@ -589,25 +589,25 @@ void PairADP::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
reader.next_dvector(file->nr, &file->rhor[i][1]); reader.next_dvector(&file->rhor[i][1], file->nr);
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->u2r[i][j][1]); reader.next_dvector(&file->u2r[i][j][1], file->nr);
} }
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->w2r[i][j][1]); reader.next_dvector(&file->w2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

28
src/MANYBODY/pair_airebo.cpp
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@ -3500,14 +3500,14 @@ void PairAIREBO::read_file(char *filename)
// number-1 = # of domains for the spline // number-1 = # of domains for the spline
int limit = reader.next_int(); int limit = reader.next_int();
reader.next_dvector(limit, gCdom); reader.next_dvector(gCdom, limit);
for (int i = 0; i < limit-1; i++) { for (int i = 0; i < limit-1; i++) {
reader.next_dvector(6, &gC1[i][0]); reader.next_dvector(&gC1[i][0], 6);
} }
for (int i = 0; i < limit-1; i++) { for (int i = 0; i < limit-1; i++) {
reader.next_dvector(6, &gC2[i][0]); reader.next_dvector(&gC2[i][0], 6);
} }
///////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////
@ -3515,10 +3515,10 @@ void PairAIREBO::read_file(char *filename)
current_section = "gH spline"; current_section = "gH spline";
limit = reader.next_int(); limit = reader.next_int();
reader.next_dvector(limit, gHdom); reader.next_dvector(gHdom, limit);
for (int i = 0; i < limit-1; i++) { for (int i = 0; i < limit-1; i++) {
reader.next_dvector(6, &gH[i][0]); reader.next_dvector(&gH[i][0], 6);
} }
///////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////
@ -3528,12 +3528,12 @@ void PairAIREBO::read_file(char *filename)
limit = reader.next_int(); limit = reader.next_int();
for (int i = 0; i < limit/2; i++) { for (int i = 0; i < limit/2; i++) {
reader.next_dvector(limit/2, &pCCdom[i][0]); reader.next_dvector(&pCCdom[i][0], limit/2);
} }
for (int i = 0; i < (int) pCCdom[0][1]; i++) { for (int i = 0; i < (int) pCCdom[0][1]; i++) {
for (int j = 0; j < (int) pCCdom[1][1]; j++) { for (int j = 0; j < (int) pCCdom[1][1]; j++) {
reader.next_dvector(16, &pCC[i][j][0]); reader.next_dvector(&pCC[i][j][0], 16);
} }
} }
@ -3551,7 +3551,7 @@ void PairAIREBO::read_file(char *filename)
for (int i = 0; i < (int) pCHdom[0][1]; i++) { for (int i = 0; i < (int) pCHdom[0][1]; i++) {
for (int j = 0; j < (int) pCHdom[1][1]; j++) { for (int j = 0; j < (int) pCHdom[1][1]; j++) {
reader.next_dvector(16, &pCH[i][j][0]); reader.next_dvector(&pCH[i][j][0], 16);
} }
} }
@ -3570,7 +3570,7 @@ void PairAIREBO::read_file(char *filename)
for (int i = 0; i < (int) piCCdom[0][1]; i++) { for (int i = 0; i < (int) piCCdom[0][1]; i++) {
for (int j = 0; j < (int) piCCdom[1][1]; j++) { for (int j = 0; j < (int) piCCdom[1][1]; j++) {
for (int k = 0; k < (int) piCCdom[2][1]; k++) { for (int k = 0; k < (int) piCCdom[2][1]; k++) {
reader.next_dvector(64, &piCC[i][j][k][0]); reader.next_dvector(&piCC[i][j][k][0], 64);
} }
} }
} }
@ -3590,7 +3590,7 @@ void PairAIREBO::read_file(char *filename)
for (int i = 0; i < (int) piCHdom[0][1]; i++) { for (int i = 0; i < (int) piCHdom[0][1]; i++) {
for (int j = 0; j < (int) piCHdom[1][1]; j++) { for (int j = 0; j < (int) piCHdom[1][1]; j++) {
for (int k = 0; k < (int) piCHdom[2][1]; k++) { for (int k = 0; k < (int) piCHdom[2][1]; k++) {
reader.next_dvector(64, &piCH[i][j][k][0]); reader.next_dvector(&piCH[i][j][k][0], 64);
} }
} }
} }
@ -3610,7 +3610,7 @@ void PairAIREBO::read_file(char *filename)
for (int i = 0; i < (int) piHHdom[0][1]; i++) { for (int i = 0; i < (int) piHHdom[0][1]; i++) {
for (int j = 0; j < (int) piHHdom[1][1]; j++) { for (int j = 0; j < (int) piHHdom[1][1]; j++) {
for (int k = 0; k < (int) piHHdom[2][1]; k++) { for (int k = 0; k < (int) piHHdom[2][1]; k++) {
reader.next_dvector(64, &piHH[i][j][k][0]); reader.next_dvector(&piHH[i][j][k][0], 64);
} }
} }
} }
@ -3630,7 +3630,7 @@ void PairAIREBO::read_file(char *filename)
for (int i = 0; i < (int) Tijdom[0][1]; i++) { for (int i = 0; i < (int) Tijdom[0][1]; i++) {
for (int j = 0; j < (int) Tijdom[1][1]; j++) { for (int j = 0; j < (int) Tijdom[1][1]; j++) {
for (int k = 0; k < (int) Tijdom[2][1]; k++) { for (int k = 0; k < (int) Tijdom[2][1]; k++) {
reader.next_dvector(64, &Tijc[i][j][k][0]); reader.next_dvector(&Tijc[i][j][k][0], 64);
} }
} }
} }
@ -3638,13 +3638,13 @@ void PairAIREBO::read_file(char *filename)
std::string msg = fmt::format("ERROR reading {} section in {} file\n" std::string msg = fmt::format("ERROR reading {} section in {} file\n"
"REASON: {}\n", "REASON: {}\n",
current_section, potential_name, e.what()); current_section, potential_name, e.what());
error->one(FLERR, msg.c_str()); error->one(FLERR, msg);
} catch (FileReaderException & fre) { } catch (FileReaderException & fre) {
error->one(FLERR, fre.what()); error->one(FLERR, fre.what());
std::string msg = fmt::format("ERROR reading {} section in {} file\n" std::string msg = fmt::format("ERROR reading {} section in {} file\n"
"REASON: {}\n", "REASON: {}\n",
current_section, potential_name, fre.what()); current_section, potential_name, fre.what());
error->one(FLERR, msg.c_str()); error->one(FLERR, msg);
} }
// store read-in values in arrays // store read-in values in arrays

16
src/MANYBODY/pair_bop.cpp
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@ -5017,34 +5017,34 @@ void _noopt PairBOP::read_table(char *filename)
for(int j = 0; j < bop_types; j++) for(int j = 0; j < bop_types; j++)
for(int k = j; k < bop_types; k++) { for(int k = j; k < bop_types; k++) {
if(npower <= 2) { if(npower <= 2) {
reader.next_dvector(ntheta, &gfunc[j][i][k][0]); reader.next_dvector(&gfunc[j][i][k][0], ntheta);
} else { } else {
reader.next_dvector(npower+1, &gpara[j][i][k][0]); reader.next_dvector(&gpara[j][i][k][0], npower+1);
} }
} }
} else { } else {
for(int i = 0; i < bop_types; i++) for(int i = 0; i < bop_types; i++)
for(int j = 0; j < bop_types; j++) for(int j = 0; j < bop_types; j++)
for(int k = 0; k < bop_types; k++) { for(int k = 0; k < bop_types; k++) {
reader.next_dvector(3, &gpara[i][j][k][0]); reader.next_dvector(&gpara[i][j][k][0], 3);
gpara[j][i][k][3] = 0; gpara[j][i][k][3] = 0;
} }
} }
for(int i = 0; i < npairs; i++) { for(int i = 0; i < npairs; i++) {
reader.next_dvector(nr, &pRepul[i][0]); reader.next_dvector(&pRepul[i][0], nr);
} }
for(int i = 0; i < npairs; i++) { for(int i = 0; i < npairs; i++) {
reader.next_dvector(nr, &pBetaS[i][0]); reader.next_dvector(&pBetaS[i][0], nr);
} }
for(int i = 0; i < npairs; i++) { for(int i = 0; i < npairs; i++) {
reader.next_dvector(nr, &pBetaP[i][0]); reader.next_dvector(&pBetaP[i][0], nr);
} }
for(int i = 0; i < npairs; i++) { for(int i = 0; i < npairs; i++) {
reader.next_dvector(nBOt, &FsigBO[i][0]); reader.next_dvector(&FsigBO[i][0], nBOt);
} }
for(int i = 0; i < bop_types; i++) { for(int i = 0; i < bop_types; i++) {
@ -5064,7 +5064,7 @@ void _noopt PairBOP::read_table(char *filename)
rcut3[i] = reader.next_double(); rcut3[i] = reader.next_double();
} }
for(int i = 0; i < npairs; i++) { for(int i = 0; i < npairs; i++) {
reader.next_dvector(nr, &pLong[i][0]); reader.next_dvector(&pLong[i][0], nr);
} }
} }

10
src/MANYBODY/pair_comb3.cpp
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@ -320,8 +320,8 @@ void PairComb3::read_lib()
if (comm->me == 0) { if (comm->me == 0) {
try { try {
PotentialFileReader reader(lmp, "lib.comb3", "COMB3"); PotentialFileReader reader(lmp, "lib.comb3", "COMB3");
reader.next_dvector(6, ccutoff); reader.next_dvector(ccutoff, 6);
reader.next_dvector(7, ch_a); reader.next_dvector(ch_a, 7);
ValueTokenizer values = reader.next_values(3); ValueTokenizer values = reader.next_values(3);
nsplpcn = values.next_int(); nsplpcn = values.next_int();
@ -385,7 +385,7 @@ void PairComb3::read_lib()
for(iii = 0; iii < 2; iii++) { for(iii = 0; iii < 2; iii++) {
mm = iii*32; mm = iii*32;
reader.next_dvector(32, &pcn_cubs[ll][ii][jj][kk][mm]); reader.next_dvector(&pcn_cubs[ll][ii][jj][kk][mm], 32);
} }
} }
@ -418,7 +418,7 @@ void PairComb3::read_lib()
for (iii = 0; iii < 2; iii++) { for (iii = 0; iii < 2; iii++) {
mm = iii * 32; mm = iii * 32;
reader.next_dvector(32, &rad_spl[ll][ii][jj][kk][mm]); reader.next_dvector(&rad_spl[ll][ii][jj][kk][mm], 32);
} }
} }
@ -450,7 +450,7 @@ void PairComb3::read_lib()
kk = values.next_int() - 1; kk = values.next_int() - 1;
for(iii=0; iii<2; iii++) { for(iii=0; iii<2; iii++) {
mm=iii*32; mm=iii*32;
reader.next_dvector(32, &tor_spl[ll][ii][jj][kk][mm]); reader.next_dvector(&tor_spl[ll][ii][jj][kk][mm], 32);
} }
} }

6
src/MANYBODY/pair_eam.cpp
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@ -491,9 +491,9 @@ void PairEAM::read_file(char *filename)
memory->create(file->rhor, (file->nr+1), "pair:rhor"); memory->create(file->rhor, (file->nr+1), "pair:rhor");
memory->create(file->zr, (file->nr+1), "pair:zr"); memory->create(file->zr, (file->nr+1), "pair:zr");
reader.next_dvector(file->nrho, &file->frho[1]); reader.next_dvector(&file->frho[1], file->nrho);
reader.next_dvector(file->nr, &file->zr[1]); reader.next_dvector(&file->zr[1], file->nr);
reader.next_dvector(file->nr, &file->rhor[1]); reader.next_dvector(&file->rhor[1], file->nr);
} catch (TokenizerException & e) { } catch (TokenizerException & e) {
error->one(FLERR, e.what()); error->one(FLERR, e.what());
} }

6
src/MANYBODY/pair_eam_alloy.cpp
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@ -163,13 +163,13 @@ void PairEAMAlloy::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
reader.next_dvector(file->nr, &file->rhor[i][1]); reader.next_dvector(&file->rhor[i][1], file->nr);
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

6
src/MANYBODY/pair_eam_fs.cpp
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@ -165,16 +165,16 @@ void PairEAMFS::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
for (int j = 0; j < file->nelements; j++) { for (int j = 0; j < file->nelements; j++) {
reader.next_dvector(file->nr, &file->rhor[i][j][1]); reader.next_dvector(&file->rhor[i][j][1], file->nr);
} }
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

16
src/MANYBODY/pair_polymorphic.cpp
View File

@ -654,7 +654,7 @@ void PairPolymorphic::read_file(char *file)
for (int i = 0; i < npair; i++) { // U for (int i = 0; i < npair; i++) { // U
PairParameters & p = pairParameters[i]; PairParameters & p = pairParameters[i];
if (comm->me == 0) { if (comm->me == 0) {
reader->next_dvector(nr, singletable); reader->next_dvector(singletable, nr);
} }
MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world);
p.U = new tabularFunction(nr,0.0,p.cut); p.U = new tabularFunction(nr,0.0,p.cut);
@ -663,7 +663,7 @@ void PairPolymorphic::read_file(char *file)
for (int i = 0; i < npair; i++) { // V for (int i = 0; i < npair; i++) { // V
PairParameters & p = pairParameters[i]; PairParameters & p = pairParameters[i];
if (comm->me == 0) { if (comm->me == 0) {
reader->next_dvector(nr, singletable); reader->next_dvector(singletable, nr);
} }
MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world);
p.V = new tabularFunction(nr,0.0,p.cut); p.V = new tabularFunction(nr,0.0,p.cut);
@ -672,7 +672,7 @@ void PairPolymorphic::read_file(char *file)
for (int i = 0; i < npair; i++) { // W for (int i = 0; i < npair; i++) { // W
PairParameters & p = pairParameters[i]; PairParameters & p = pairParameters[i];
if (comm->me == 0) { if (comm->me == 0) {
reader->next_dvector(nr, singletable); reader->next_dvector(singletable, nr);
} }
MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world);
p.W = new tabularFunction(nr,0.0,p.cut); p.W = new tabularFunction(nr,0.0,p.cut);
@ -689,7 +689,7 @@ void PairPolymorphic::read_file(char *file)
if (eta != 3) { if (eta != 3) {
for (int j = 0; j < nelements; j++) { // P for (int j = 0; j < nelements; j++) { // P
if (comm->me == 0) { if (comm->me == 0) {
reader->next_dvector(nr, singletable); reader->next_dvector(singletable, nr);
} }
MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world);
for (int i = 0; i < nelements; i++) { for (int i = 0; i < nelements; i++) {
@ -701,7 +701,7 @@ void PairPolymorphic::read_file(char *file)
for (int j = 0; j < nelements-1; j++) { // P for (int j = 0; j < nelements-1; j++) { // P
for (int k = j+1; k < nelements; k++) { for (int k = j+1; k < nelements; k++) {
if (comm->me == 0) { if (comm->me == 0) {
reader->next_dvector(nr, singletable); reader->next_dvector(singletable, nr);
} }
MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world);
for (int i = 0; i < nelements; i++) { for (int i = 0; i < nelements; i++) {
@ -719,7 +719,7 @@ void PairPolymorphic::read_file(char *file)
for (int i = 0; i < ntriple; i++) { // P for (int i = 0; i < ntriple; i++) { // P
TripletParameters & p = tripletParameters[i]; TripletParameters & p = tripletParameters[i];
if (comm->me == 0) { if (comm->me == 0) {
reader->next_dvector(nr, singletable); reader->next_dvector(singletable, nr);
} }
MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world);
p.P = new tabularFunction(nr,-cutmax,cutmax); p.P = new tabularFunction(nr,-cutmax,cutmax);
@ -731,7 +731,7 @@ void PairPolymorphic::read_file(char *file)
for (int i = 0; i < ntriple; i++) { // G for (int i = 0; i < ntriple; i++) { // G
TripletParameters & p = tripletParameters[i]; TripletParameters & p = tripletParameters[i];
if (comm->me == 0) { if (comm->me == 0) {
reader->next_dvector(ng, singletable); reader->next_dvector(singletable, ng);
} }
MPI_Bcast(singletable,ng,MPI_DOUBLE,0,world); MPI_Bcast(singletable,ng,MPI_DOUBLE,0,world);
p.G = new tabularFunction(ng,-1.0,1.0); p.G = new tabularFunction(ng,-1.0,1.0);
@ -742,7 +742,7 @@ void PairPolymorphic::read_file(char *file)
for (int i = 0; i < npair; i++) { // F for (int i = 0; i < npair; i++) { // F
PairParameters & p = pairParameters[i]; PairParameters & p = pairParameters[i];
if (comm->me == 0) { if (comm->me == 0) {
reader->next_dvector(nx, singletable); reader->next_dvector(singletable, nx);
} }
MPI_Bcast(singletable,nx,MPI_DOUBLE,0,world); MPI_Bcast(singletable,nx,MPI_DOUBLE,0,world);
p.F = new tabularFunction(nx,0.0,maxX); p.F = new tabularFunction(nx,0.0,maxX);

6
src/USER-INTEL/pair_eam_alloy_intel.cpp
View File

@ -163,13 +163,13 @@ void PairEAMAlloyIntel::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
reader.next_dvector(file->nr, &file->rhor[i][1]); reader.next_dvector(&file->rhor[i][1], file->nr);
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

6
src/USER-INTEL/pair_eam_fs_intel.cpp
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@ -163,16 +163,16 @@ void PairEAMFSIntel::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
for (int j = 0; j < file->nelements; j++) { for (int j = 0; j < file->nelements; j++) {
reader.next_dvector(file->nr, &file->rhor[i][j][1]); reader.next_dvector(&file->rhor[i][j][1], file->nr);
} }
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

6
src/USER-OMP/pair_eam_alloy_omp.cpp
View File

@ -163,13 +163,13 @@ void PairEAMAlloyOMP::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
reader.next_dvector(file->nr, &file->rhor[i][1]); reader.next_dvector(&file->rhor[i][1], file->nr);
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

6
src/USER-OMP/pair_eam_fs_omp.cpp
View File

@ -163,16 +163,16 @@ void PairEAMFSOMP::read_file(char *filename)
values.next_int(); // ignore values.next_int(); // ignore
file->mass[i] = values.next_double(); file->mass[i] = values.next_double();
reader.next_dvector(file->nrho, &file->frho[i][1]); reader.next_dvector(&file->frho[i][1], file->nrho);
for (int j = 0; j < file->nelements; j++) { for (int j = 0; j < file->nelements; j++) {
reader.next_dvector(file->nr, &file->rhor[i][j][1]); reader.next_dvector(&file->rhor[i][j][1], file->nr);
} }
} }
for (int i = 0; i < file->nelements; i++) { for (int i = 0; i < file->nelements; i++) {
for (int j = 0; j <= i; j++) { for (int j = 0; j <= i; j++) {
reader.next_dvector(file->nr, &file->z2r[i][j][1]); reader.next_dvector(&file->z2r[i][j][1], file->nr);
} }
} }
} catch (TokenizerException & e) { } catch (TokenizerException & e) {

4
src/potential_file_reader.cpp
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@ -75,9 +75,9 @@ char *PotentialFileReader::next_line(int nparams) {
return nullptr; return nullptr;
} }
void PotentialFileReader::next_dvector(int n, double * list) { void PotentialFileReader::next_dvector(double * list, int n) {
try { try {
return reader->next_dvector(n, list); return reader->next_dvector(list, n);
} catch (FileReaderException & e) { } catch (FileReaderException & e) {
error->one(FLERR, e.what()); error->one(FLERR, e.what());
} }

2
src/potential_file_reader.h
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@ -42,7 +42,7 @@ namespace LAMMPS_NS
void skip_line(); void skip_line();
char * next_line(int nparams = 0); char * next_line(int nparams = 0);
void next_dvector(int n, double * list); void next_dvector(double * list, int n);
ValueTokenizer next_values(int nparams, const std::string & seperators = TOKENIZER_DEFAULT_SEPERATORS); ValueTokenizer next_values(int nparams, const std::string & seperators = TOKENIZER_DEFAULT_SEPERATORS);
// convenience functions // convenience functions

2
src/text_file_reader.cpp
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@ -97,7 +97,7 @@ char *TextFileReader::next_line(int nparams) {
return line; return line;
} }
void TextFileReader::next_dvector(int n, double * list) { void TextFileReader::next_dvector(double * list, int n) {
int i = 0; int i = 0;
while (i < n) { while (i < n) {
char *ptr = next_line(); char *ptr = next_line();

2
src/text_file_reader.h
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@ -41,7 +41,7 @@ namespace LAMMPS_NS
void skip_line(); void skip_line();
char * next_line(int nparams = 0); char * next_line(int nparams = 0);
void next_dvector(int n, double * list); void next_dvector(double * list, int n);
ValueTokenizer next_values(int nparams, const std::string & seperators = TOKENIZER_DEFAULT_SEPERATORS); ValueTokenizer next_values(int nparams, const std::string & seperators = TOKENIZER_DEFAULT_SEPERATORS);
}; };