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Simplify by using next_values() helper

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This commit is contained in:
Richard Berger
2020-06-05 11:56:53 -04:00
parent 4a6d3bc0e0
commit cd08dc8425
29 changed files with 61 additions and 131 deletions
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11
src/GPU/pair_eam_alloy_gpu.cpp
View File

@ -374,15 +374,12 @@ void PairEAMAlloyGPU::read_file(char *filename)
PotentialFileReader reader(lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -398,8 +395,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -415,8 +411,7 @@ void PairEAMAlloyGPU::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

11
src/GPU/pair_eam_fs_gpu.cpp
View File

@ -374,15 +374,12 @@ void PairEAMFSGPU::read_file(char *filename)
PotentialFileReader reader(lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -398,8 +395,7 @@ void PairEAMFSGPU::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -415,8 +411,7 @@ void PairEAMFSGPU::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

11
src/KOKKOS/pair_eam_alloy_kokkos.cpp
View File

@ -988,15 +988,12 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
PotentialFileReader reader(lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -1012,8 +1009,7 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -1029,8 +1025,7 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

11
src/KOKKOS/pair_eam_fs_kokkos.cpp
View File

@ -988,15 +988,12 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
PotentialFileReader reader(lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -1012,8 +1009,7 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -1029,8 +1025,7 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

11
src/MANYBODY/pair_adp.cpp
View File

@ -546,15 +546,12 @@ void PairADP::read_file(char *filename)
PotentialFileReader reader(lmp, filename, "ADP");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -570,8 +567,7 @@ void PairADP::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -589,8 +585,7 @@ void PairADP::read_file(char *filename)
memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

19
src/MANYBODY/pair_bop.cpp
View File

@ -4932,13 +4932,11 @@ void _noopt PairBOP::read_table(char *filename)
if (comm->me == 0) {
try {
PotentialFileReader reader(lmp, filename, "BOP");
char * line = nullptr;
bop_types = reader.next_int();
elements = new char*[bop_types];
for(int i=0; i < bop_types; i++) {
line = reader.next_line(3);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(3);
values.next_int();
values.next_double();
std::string name = values.next_string();
@ -4947,8 +4945,7 @@ void _noopt PairBOP::read_table(char *filename)
strcpy(elements[i], name.c_str());
}
line = reader.next_line();
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(2);
int format = values.count();
switch(format) {
@ -4978,8 +4975,7 @@ void _noopt PairBOP::read_table(char *filename)
allocate_tables();
allocate();
line = reader.next_line(7);
values = ValueTokenizer(line);
values = reader.next_values(7);
small1 = values.next_double();
small2 = values.next_double();
@ -5000,20 +4996,17 @@ void _noopt PairBOP::read_table(char *filename)
if (rcut[i] > cutmax)
cutmax = rcut[i];
line = reader.next_line(4);
values = ValueTokenizer(line);
values = reader.next_values(4);
sigma_c[i] = values.next_double();
sigma_a[i] = values.next_double();
pi_c[i] = values.next_double();
pi_a[i] = values.next_double();
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
sigma_delta[i] = values.next_double();
pi_delta[i] = values.next_double();
line = reader.next_line(3);
values = ValueTokenizer(line);
values = reader.next_values(3);
sigma_f[i] = values.next_double();
sigma_k[i] = values.next_double();
small3[i] = values.next_double();

2
src/MANYBODY/pair_comb.cpp
View File

@ -594,7 +594,7 @@ void PairComb::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line," \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

2
src/MANYBODY/pair_comb3.cpp
View File

@ -535,7 +535,7 @@ void PairComb3::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

6
src/MANYBODY/pair_eam.cpp
View File

@ -473,13 +473,11 @@ void PairEAM::read_file(char *filename)
reader.skip_line();
line = reader.next_line(2);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(2);
values.next_int(); // ignore
file->mass = values.next_double();
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();

11
src/MANYBODY/pair_eam_alloy.cpp
View File

@ -122,15 +122,12 @@ void PairEAMAlloy::read_file(char *filename)
PotentialFileReader reader(lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -146,8 +143,7 @@ void PairEAMAlloy::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -163,8 +159,7 @@ void PairEAMAlloy::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

2
src/MANYBODY/pair_eam_cd.cpp
View File

@ -514,7 +514,7 @@ void PairEAMCD::read_h_coeff(char *filename)
strcpy(line, nextline);
}
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
int degree = values.next_int();
nhcoeff = degree+1;

9
src/MANYBODY/pair_eam_fs.cpp
View File

@ -129,8 +129,7 @@ void PairEAMFS::read_file(char *filename)
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -146,8 +145,7 @@ void PairEAMFS::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -163,8 +161,7 @@ void PairEAMFS::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

2
src/MANYBODY/pair_eim.cpp
View File

@ -1141,7 +1141,7 @@ void EIMPotentialFileReader::parse(FILE * fp)
bool found_global = false;
while((line = next_line(fp))) {
ValueTokenizer values(line, " \t\r\n\f");
ValueTokenizer values(line);
std::string type = values.next_string();
if (type == "global:") {

2
src/MANYBODY/pair_gw.cpp
View File

@ -380,7 +380,7 @@ void PairGW::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

2
src/MANYBODY/pair_gw_zbl.cpp
View File

@ -75,7 +75,7 @@ void PairGWZBL::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

2
src/MANYBODY/pair_nb3b_harmonic.cpp
View File

@ -296,7 +296,7 @@ void PairNb3bHarmonic::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

12
src/MANYBODY/pair_polymorphic.cpp
View File

@ -571,8 +571,7 @@ void PairPolymorphic::read_file(char *file)
try {
reader = new PotentialFileReader(lmp, file, "polymorphic");
char * line = reader->next_line(2);
ValueTokenizer values(line);
ValueTokenizer values = reader->next_values(2);
int ntypes = values.next_int();
@ -585,8 +584,7 @@ void PairPolymorphic::read_file(char *file)
match = new int[nelements];
for (int i = 0; i < nelements; i++) {
line = reader->next_line(3);
values = ValueTokenizer(line);
values = reader->next_values(3);
values.next_double(); // atomic number
values.next_double(); // atomic mass
std::string name = values.next_string();
@ -602,9 +600,8 @@ void PairPolymorphic::read_file(char *file)
// sizes
// Note: the format of this line has changed between the
// 2015-06-06 and 2015-12-09 versions of the pair style.
line = reader->next_line(4);
try {
values = ValueTokenizer(line);
values = reader->next_values(4);
nr = ng = nx = 0;
nr = values.next_int();
ng = values.next_int();
@ -625,8 +622,7 @@ void PairPolymorphic::read_file(char *file)
for (int i = 0; i < npair; i++) {
PairParameters & p = pairParameters[i];
line = reader->next_line(2);
values = ValueTokenizer(line);
values = reader->next_values(2);
p.cut = values.next_double();
p.cutsq = p.cut*p.cut;
p.xi = values.next_double();

2
src/MANYBODY/pair_sw.cpp
View File

@ -360,7 +360,7 @@ void PairSW::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

2
src/MANYBODY/pair_tersoff.cpp
View File

@ -405,7 +405,7 @@ void PairTersoff::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

2
src/MANYBODY/pair_tersoff_mod.cpp
View File

@ -58,7 +58,7 @@ void PairTersoffMOD::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

2
src/MANYBODY/pair_tersoff_mod_c.cpp
View File

@ -49,7 +49,7 @@ void PairTersoffMODC::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

2
src/MANYBODY/pair_tersoff_zbl.cpp
View File

@ -76,7 +76,7 @@ void PairTersoffZBL::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

2
src/MANYBODY/pair_vashishta.cpp
View File

@ -366,7 +366,7 @@ void PairVashishta::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();

11
src/USER-INTEL/pair_eam_alloy_intel.cpp
View File

@ -122,15 +122,12 @@ void PairEAMAlloyIntel::read_file(char *filename)
PotentialFileReader reader(lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -146,8 +143,7 @@ void PairEAMAlloyIntel::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -163,8 +159,7 @@ void PairEAMAlloyIntel::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

11
src/USER-INTEL/pair_eam_fs_intel.cpp
View File

@ -122,15 +122,12 @@ void PairEAMFSIntel::read_file(char *filename)
PotentialFileReader reader(lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -146,8 +143,7 @@ void PairEAMFSIntel::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -163,8 +159,7 @@ void PairEAMFSIntel::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

8
src/USER-MISC/dihedral_table.cpp
View File

@ -1109,16 +1109,12 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
for (int i = 0; i < tb->ninput; i++) {
try {
if (tb->f_unspecified) {
line = reader.next_line(3);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(3);
values.next_int();
tb->phifile[i] = values.next_double();
tb->efile[i] = values.next_double();
} else {
line = reader.next_line(4);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(4);
values.next_int();
tb->phifile[i] = values.next_double();
tb->efile[i] = values.next_double();

11
src/USER-OMP/pair_eam_alloy_omp.cpp
View File

@ -122,15 +122,12 @@ void PairEAMAlloyOMP::read_file(char *filename)
PotentialFileReader reader(PairEAM::lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -146,8 +143,7 @@ void PairEAMAlloyOMP::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -163,8 +159,7 @@ void PairEAMAlloyOMP::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

11
src/USER-OMP/pair_eam_fs_omp.cpp
View File

@ -122,15 +122,12 @@ void PairEAMFSOMP::read_file(char *filename)
PotentialFileReader reader(PairEAM::lmp, filename, "EAM");
try {
char * line = nullptr;
reader.skip_line();
reader.skip_line();
reader.skip_line();
// extract element names from nelements line
line = reader.next_line(1);
ValueTokenizer values(line);
ValueTokenizer values = reader.next_values(1);
file->nelements = values.next_int();
if (values.count() != file->nelements + 1)
@ -146,8 +143,7 @@ void PairEAMFSOMP::read_file(char *filename)
//
line = reader.next_line(5);
values = ValueTokenizer(line);
values = reader.next_values(5);
file->nrho = values.next_int();
file->drho = values.next_double();
file->nr = values.next_int();
@ -163,8 +159,7 @@ void PairEAMFSOMP::read_file(char *filename)
memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");
for (int i = 0; i < file->nelements; i++) {
line = reader.next_line(2);
values = ValueTokenizer(line);
values = reader.next_values(2);
values.next_int(); // ignore
file->mass[i] = values.next_double();

2
src/USER-OMP/pair_tersoff_zbl_omp.cpp
View File

@ -97,7 +97,7 @@ void PairTersoffZBLOMP::read_file(char *file)
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line, " \t\n\r\f");
ValueTokenizer values(line);
std::string iname = values.next_string();
std::string jname = values.next_string();