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cosmetic changes. improve programming style conformance

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This commit is contained in:
Axel Kohlmeyer
2022-04-22 08:36:20 -04:00
parent 55a7c341af
commit 3b1021abd1
1 changed files with 29 additions and 32 deletions
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61
src/atom.cpp
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@ -286,11 +286,11 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
Atom::~Atom()
{
delete [] atom_style;
delete[] atom_style;
delete avec;
delete avec_map;
delete [] firstgroupname;
delete[] firstgroupname;
memory->destroy(binhead);
memory->destroy(next);
memory->destroy(permute);
@ -306,26 +306,26 @@ Atom::~Atom()
// delete peratom data struct
for (int i = 0; i < nperatom; i++)
delete [] peratom[i].name;
delete[] peratom[i].name;
memory->sfree(peratom);
// delete custom atom arrays
for (int i = 0; i < nivector; i++) {
delete [] ivname[i];
delete[] ivname[i];
memory->destroy(ivector[i]);
}
for (int i = 0; i < ndvector; i++) {
delete [] dvname[i];
delete[] dvname[i];
if (dvector) // (needed for Kokkos)
memory->destroy(dvector[i]);
}
for (int i = 0; i < niarray; i++) {
delete [] ianame[i];
delete[] ianame[i];
memory->destroy(iarray[i]);
}
for (int i = 0; i < ndarray; i++) {
delete [] daname[i];
delete[] daname[i];
memory->destroy(darray[i]);
}
@ -347,8 +347,8 @@ Atom::~Atom()
// delete per-type arrays
delete [] mass;
delete [] mass_setflag;
delete[] mass;
delete[] mass_setflag;
// delete extra arrays
@ -386,7 +386,7 @@ void Atom::settings(Atom *old)
void Atom::peratom_create()
{
for (int i = 0; i < nperatom; i++)
delete [] peratom[i].name;
delete[] peratom[i].name;
memory->sfree(peratom);
peratom = nullptr;
@ -600,8 +600,8 @@ void Atom::add_peratom_change_columns(const char *name, int cols)
{
for (int i = 0; i < nperatom; i++) {
if (strcmp(name,peratom[i].name) == 0) {
peratom[i].cols = cols;
return;
peratom[i].cols = cols;
return;
}
}
error->all(FLERR,"Could not find name {} of peratom array for column change", name);
@ -1060,12 +1060,13 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
// use the first line to detect and validate the number of words/tokens per line
next = strchr(buf,'\n');
if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
*next = '\0';
int nwords = utils::trim_and_count_words(buf);
*next = '\n';
if (nwords != avec->size_data_atom && nwords != avec->size_data_atom + 3)
error->all(FLERR,"Incorrect atom format in data file");
if ((nwords != avec->size_data_atom) && (nwords != avec->size_data_atom + 3))
error->all(FLERR,"Incorrect atom format in data file: {}", utils::trim(buf));
// set bounds for my proc
// if periodic and I am lo/hi proc, adjust bounds by EPSILON
@ -1141,7 +1142,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
*next = '\0';
auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
if (values.size() == 0) {
// skip over empty of comment lines
// skip over empty or comment lines
} else if ((int)values.size() != nwords) {
error->all(FLERR, "Incorrect atom format in data file: {}", utils::trim(buf));
} else {
@ -1315,7 +1316,7 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
if (!next) error->all(FLERR, "Missing data in Angles section of data file");
*next = '\0';
ValueTokenizer values(utils::trim_comment(buf));
// skip over empty of comment lines
// skip over empty or comment lines
if (values.has_next()) {
try {
values.next_int();
@ -1399,7 +1400,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
if (!next) error->all(FLERR, "Missing data in Dihedrals section of data file");
*next = '\0';
ValueTokenizer values(utils::trim_comment(buf));
// skip over empty of comment lines
// skip over empty or comment lines
if (values.has_next()) {
try {
values.next_int();
@ -1501,7 +1502,7 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
if (!next) error->all(FLERR, "Missing data in Impropers section of data file");
*next = '\0';
ValueTokenizer values(utils::trim_comment(buf));
// skip over empty of comment lines
// skip over empty or comment lines
if (values.has_next()) {
try {
values.next_int();
@ -1603,7 +1604,7 @@ void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus, tagint id_offset)
*next = '\0';
auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
if (values.size() == 0) {
// skip over empty of comment lines
// skip over empty or comment lines
} else if ((int)values.size() != avec_bonus->size_data_bonus) {
error->all(FLERR, "Incorrect bonus data format in data file: {}", utils::trim(buf));
} else {
@ -1821,7 +1822,7 @@ void Atom::check_mass(const char *file, int line)
if (rmass_flag) return;
for (int itype = 1; itype <= ntypes; itype++)
if (mass_setflag[itype] == 0)
error->all(file,line,"Not all per-type masses are set");
error->all(file,line,"Not all per-type masses are set. Type {} is missing.", itype);
}
/* ----------------------------------------------------------------------
@ -1854,8 +1855,7 @@ int Atom::radius_consistency(int itype, double &rad)
also return the 3 shape params for itype
------------------------------------------------------------------------- */
int Atom::shape_consistency(int itype,
double &shapex, double &shapey, double &shapez)
int Atom::shape_consistency(int itype, double &shapex, double &shapey, double &shapez)
{
double zero[3] = {0.0, 0.0, 0.0};
double one[3] = {-1.0, -1.0, -1.0};
@ -1874,7 +1874,7 @@ int Atom::shape_consistency(int itype,
one[0] = shape[0];
one[1] = shape[1];
one[2] = shape[2];
} else if (one[0] != shape[0] || one[1] != shape[1] || one[2] != shape[2])
} else if ((one[0] != shape[0]) || (one[1] != shape[1]) || (one[2] != shape[2]))
flag = 1;
}
@ -2169,8 +2169,7 @@ void Atom::setup_sort_bins()
if ((binsize == 0.0) && (sortfreq > 0)) {
sortfreq = 0;
if (comm->me == 0)
error->warning(FLERR,"No pairwise cutoff or binsize set. "
"Atom sorting therefore disabled.");
error->warning(FLERR,"No pairwise cutoff or binsize set. Atom sorting therefore disabled.");
return;
}
@ -2272,8 +2271,7 @@ void Atom::setup_sort_bins()
}
#endif
if (1.0*nbinx*nbiny*nbinz > INT_MAX)
error->one(FLERR,"Too many atom sorting bins");
if (1.0*nbinx*nbiny*nbinz > INT_MAX) error->one(FLERR,"Too many atom sorting bins");
nbins = nbinx*nbiny*nbinz;
@ -2518,25 +2516,25 @@ void Atom::remove_custom(int index, int flag, int cols)
if (flag == 0 && cols == 0) {
memory->destroy(ivector[index]);
ivector[index] = nullptr;
delete [] ivname[index];
delete[] ivname[index];
ivname[index] = nullptr;
} else if (flag == 1 && cols == 0) {
memory->destroy(dvector[index]);
dvector[index] = nullptr;
delete [] dvname[index];
delete[] dvname[index];
dvname[index] = nullptr;
} else if (flag == 0 && cols) {
memory->destroy(iarray[index]);
iarray[index] = nullptr;
delete [] ianame[index];
delete[] ianame[index];
ianame[index] = nullptr;
} else if (flag == 1 && cols) {
memory->destroy(darray[index]);
darray[index] = nullptr;
delete [] daname[index];
delete[] daname[index];
daname[index] = nullptr;
}
}
@ -2931,4 +2929,3 @@ double Atom::memory_usage()
return bytes;
}