diff --git a/src/atom.cpp b/src/atom.cpp index fbe4d34223..55905ded5a 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -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; } -