clang-tidy fixes

src/AMOEBA/amoeba_convolution.cpp

@@ -228,12 +228,12 @@ AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
     memory->create3d_offset(grid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
                             nxlo_out,nxhi_out,"amoeba:grid_brick");
     grid_brick_start = &grid_brick[nzlo_out][nylo_out][nxlo_out];
-    cgrid_brick = NULL;
+    cgrid_brick = nullptr;
   } else {
     memory->create4d_offset_last(cgrid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
                                  nxlo_out,nxhi_out,2,"amoeba:cgrid_brick");
     grid_brick_start = &cgrid_brick[nzlo_out][nylo_out][nxlo_out][0];
-    grid_brick = NULL;
+    grid_brick = nullptr;
   }
 
   memory->create(grid_fft,ngrid_either,"amoeba:grid_fft");
@@ -283,7 +283,7 @@ void *AmoebaConvolution::zero()
 
 void *AmoebaConvolution::zero_3d()
 {
-  if (!grid_brick) return NULL;
+  if (!grid_brick) return nullptr;
   memset(&(grid_brick[nzlo_out][nylo_out][nxlo_out]),0,
          nbrick_ghosts*sizeof(FFT_SCALAR));
   return (void *) grid_brick;
@@ -293,7 +293,7 @@ void *AmoebaConvolution::zero_3d()
 
 void *AmoebaConvolution::zero_4d()
 {
-  if (!cgrid_brick) return NULL;
+  if (!cgrid_brick) return nullptr;
   memset(&(cgrid_brick[nzlo_out][nylo_out][nxlo_out][0]),0,
          2*nbrick_ghosts*sizeof(FFT_SCALAR));
   return (void *) cgrid_brick;

src/AMOEBA/amoeba_file.cpp

@@ -85,7 +85,7 @@ void PairAmoeba::read_prmfile(char *filename)
 
   if (me == 0) {
     fptr = utils::open_potential(filename,lmp,nullptr);
-    if (fptr == NULL) {
+    if (fptr == nullptr) {
       char str[128];
       snprintf(str,128,"Cannot open AMOEBA PRM file %s",filename);
       error->one(FLERR,str);
@@ -102,7 +102,7 @@ void PairAmoeba::read_prmfile(char *filename)
   int atomtype_flag = 0;
   int section;
 
-  while (1) {
+  while (true) {
     if (me == 0) n = read_section_name(fptr,line);
     MPI_Bcast(&n,1,MPI_INT,0,world);
     if (n < 0) break;
@@ -148,7 +148,7 @@ void PairAmoeba::read_prmfile(char *filename)
 
     nextflag = 0;
 
-    while (1) {
+    while (true) {
       if (me == 0) n = read_section_line(fptr,line,nextflag,next);
       MPI_Bcast(&n,1,MPI_INT,0,world);
       if (n < 0) break;
@@ -264,7 +264,7 @@ void PairAmoeba::read_keyfile(char *filename)
   char line[MAXLINE];
   if (me == 0) {
     fptr = utils::open_potential(filename,lmp,nullptr);
-    if (fptr == NULL)
+    if (fptr == nullptr)
       error->one(FLERR,"Cannot open AMOEBA key file {}: {}",filename, utils::getsyserror());
   }
 
@@ -273,7 +273,7 @@ void PairAmoeba::read_keyfile(char *filename)
   int n;
   char *ptr,*keyword;
 
-  while (1) {
+  while (true) {
     if (me == 0) {
       ptr = fgets(line,MAXLINE,fptr);
       if (!ptr) n = -1;
@@ -556,7 +556,7 @@ int PairAmoeba::read_section_name(FILE *fp, char *line)
   char **words;
   int nwords;
 
-  while (1) {
+  while (true) {
     ptr = fgets(line,MAXLINE,fp);
     if (!ptr) return -1;
     if (strspn(line," \t\n\r") == strlen(line)) continue;
@@ -612,10 +612,10 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
   char **words,**words_next;
   int nwords, nwords_next;
 
-  copy = copy_next = NULL;
-  words = words_next = NULL;
+  copy = copy_next = nullptr;
+  words = words_next = nullptr;
 
-  while (1) {
+  while (true) {
     if (nextflag) {
       strcpy(line,next);
       nextflag = 0;
@@ -634,11 +634,11 @@ int PairAmoeba::read_section_line(FILE *fp, char *line,
     if (strstr(words[0],"#") || strstr(words[0],"!!") || !isalpha(words[0][0])) {
       delete[] words;
       delete[] copy;
-      words = NULL;
-      copy = NULL;
+      words = nullptr;
+      copy = nullptr;
       continue;
     }
-    while (1) {
+    while (true) {
       ptr = fgets(next,MAXLINE,fp);
       if (!ptr) {
         nextflag = 0;
@@ -1236,48 +1236,48 @@ void PairAmoeba::initialize_type_class()
 
   // per type data
 
-  amtype_defined = NULL;
-  amtype2class = NULL;
-  atomic_num = NULL;
-  valence = NULL;
-  am_mass = NULL;
-  am_q = NULL;
-  am_mu = NULL;
-  npolgroup = NULL;
-  polgroup = NULL;
-  polarity = NULL;
-  pdamp = NULL;
-  thole = NULL;
-  dirdamp = NULL;
-  sizpr = NULL;
-  dmppr = NULL;
-  elepr = NULL;
+  amtype_defined = nullptr;
+  amtype2class = nullptr;
+  atomic_num = nullptr;
+  valence = nullptr;
+  am_mass = nullptr;
+  am_q = nullptr;
+  am_mu = nullptr;
+  npolgroup = nullptr;
+  polgroup = nullptr;
+  polarity = nullptr;
+  pdamp = nullptr;
+  thole = nullptr;
+  dirdamp = nullptr;
+  sizpr = nullptr;
+  dmppr = nullptr;
+  elepr = nullptr;
 
-  nmultiframe = NULL;
-  mpaxis = NULL;
-  xpole = NULL;
-  ypole = NULL;
-  zpole = NULL;
-  fpole = NULL;
+  nmultiframe = nullptr;
+  mpaxis = nullptr;
+  xpole = nullptr;
+  ypole = nullptr;
+  zpole = nullptr;
+  fpole = nullptr;
 
   // per class data
 
-  amclass_defined = NULL;
-  vdwl_eps = NULL;
-  vdwl_sigma = NULL;
-  kred = NULL;
-  csix = NULL;
-  adisp = NULL;
-  chgct = NULL;
-  dmpct = NULL;
-  pcore = NULL;
-  palpha = NULL;
+  amclass_defined = nullptr;
+  vdwl_eps = nullptr;
+  vdwl_sigma = nullptr;
+  kred = nullptr;
+  csix = nullptr;
+  adisp = nullptr;
+  chgct = nullptr;
+  dmpct = nullptr;
+  pcore = nullptr;
+  palpha = nullptr;
 
   // other
 
-  vdwl_class_pair = NULL;
-  vdwl_sigma_pair = NULL;
-  vdwl_eps_pair = NULL;
+  vdwl_class_pair = nullptr;
+  vdwl_sigma_pair = nullptr;
+  vdwl_eps_pair = nullptr;
 }
 
 /* ----------------------------------------------------------------------

src/AMOEBA/angle_amoeba.cpp

@@ -697,7 +697,7 @@ void AngleAmoeba::init_style()
 {
   // check if PairAmoeba or PairHippo disabled angle or Urey-Bradley terms
 
-  Pair *pair = NULL;
+  Pair *pair = nullptr;
   pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
 

src/AMOEBA/atom_vec_amoeba.cpp

@@ -62,7 +62,7 @@ AtomVecAmoeba::AtomVecAmoeba(LAMMPS *lmp) : AtomVec(lmp)
   setup_fields();
 
   bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
-  bond_negative = angle_negative = dihedral_negative = improper_negative = NULL;
+  bond_negative = angle_negative = dihedral_negative = improper_negative = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */

src/AMOEBA/fix_amoeba_bitorsion.h

@@ -27,51 +27,51 @@ class FixAmoebaBiTorsion : public Fix {
  public:
   FixAmoebaBiTorsion(class LAMMPS *, int, char **);
   ~FixAmoebaBiTorsion();
-  int setmask();
-  void init();
-  void setup(int);
-  void setup_pre_neighbor();
-  void setup_pre_reverse(int, int);
-  void min_setup(int);
-  void pre_neighbor();
-  void pre_reverse(int, int);
-  void post_force(int);
-  void post_force_respa(int, int, int);
-  void min_post_force(int);
-  double compute_scalar();
+  int setmask() override;
+  void init() override;
+  void setup(int) override;
+  void setup_pre_neighbor() override;
+  void setup_pre_reverse(int, int) override;
+  void min_setup(int) override;
+  void pre_neighbor() override;
+  void pre_reverse(int, int) override;
+  void post_force(int) override;
+  void post_force_respa(int, int, int) override;
+  void min_post_force(int) override;
+  double compute_scalar() override;
 
-  void read_data_header(char *);
-  void read_data_section(char *, int, char *, tagint);
-  bigint read_data_skip_lines(char *);
-  void write_data_header(FILE *, int);
-  void write_data_section_size(int, int &, int &);
-  void write_data_section_pack(int, double **);
-  void write_data_section_keyword(int, FILE *);
-  void write_data_section(int, FILE *, int, double **, int);
+  void read_data_header(char *) override;
+  void read_data_section(char *, int, char *, tagint) override;
+  bigint read_data_skip_lines(char *) override;
+  void write_data_header(FILE *, int) override;
+  void write_data_section_size(int, int &, int &) override;
+  void write_data_section_pack(int, double **) override;
+  void write_data_section_keyword(int, FILE *) override;
+  void write_data_section(int, FILE *, int, double **, int) override;
 
-  void write_restart(FILE *);
-  void restart(char *);
-  int pack_restart(int, double *);
-  void unpack_restart(int, int);
-  int size_restart(int);
-  int maxsize_restart();
+  void write_restart(FILE *) override;
+  void restart(char *) override;
+  int pack_restart(int, double *) override;
+  void unpack_restart(int, int) override;
+  int size_restart(int) override;
+  int maxsize_restart() override;
 
-  void grow_arrays(int);
-  void copy_arrays(int, int, int);
-  void set_arrays(int);
+  void grow_arrays(int) override;
+  void copy_arrays(int, int, int) override;
+  void set_arrays(int) override;
   int pack_border(int, int *, double *) override;
   int unpack_border(int, int, double *) override;
-  int pack_exchange(int, double *);
-  int unpack_exchange(int, double *);
+  int pack_exchange(int, double *) override;
+  int unpack_exchange(int, double *) override;
 
-  double memory_usage();
+  double memory_usage() override;
 
  private:
   int nprocs, me;
   int eflag_caller;
   int ilevel_respa;
   int disable;
-  bigint nbitorsions;      // total count of all bitorsions in system
+  bigint nbitorsions;    // total count of all bitorsions in system
   double ebitorsion;
   double onefifth;
 

src/AMOEBA/fix_amoeba_pitorsion.cpp

@@ -152,7 +152,7 @@ void FixAmoebaPiTorsion::init()
 
   // check if PairAmoeba or PairHippo disabled pitorsion terms
 
-  Pair *pair = NULL;
+  Pair *pair = nullptr;
   pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
 

src/AMOEBA/improper_amoeba.cpp

@@ -284,7 +284,7 @@ void ImproperAmoeba::init_style()
 {
   // check if PairAmoeba disabled improper terms
 
-  Pair *pair = NULL;
+  Pair *pair = nullptr;
   pair = force->pair_match("amoeba",1,0);
   if (!pair) pair = force->pair_match("hippo",1,0);
   if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoeba/hippo");

src/AMOEBA/pair_amoeba.cpp

@@ -68,67 +68,67 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
   // force field settings
 
   nmax = 0;
-  xaxis2local = yaxis2local = zaxis2local = NULL;
-  rpole = NULL;
-  tq = NULL;
+  xaxis2local = yaxis2local = zaxis2local = nullptr;
+  rpole = nullptr;
+  tq = nullptr;
 
-  red2local = NULL;
-  xred = NULL;
+  red2local = nullptr;
+  xred = nullptr;
 
-  uind = uinp = udirp = NULL;
-  uopt = uoptp = NULL;
-  fopt = foptp = NULL;
-  field = fieldp = NULL;
-  ufld = dufld = NULL;
-  rsd = rsdp = NULL;
-  zrsd = zrsdp = NULL;
+  uind = uinp = udirp = nullptr;
+  uopt = uoptp = nullptr;
+  fopt = foptp = nullptr;
+  field = fieldp = nullptr;
+  ufld = dufld = nullptr;
+  rsd = rsdp = nullptr;
+  zrsd = zrsdp = nullptr;
 
-  cmp = fmp = NULL;
-  cphi = fphi = NULL;
+  cmp = fmp = nullptr;
+  cphi = fphi = nullptr;
 
-  poli = NULL;
-  conj = conjp = NULL;
-  vec = vecp = NULL;
-  udir = usum = usump = NULL;
+  poli = nullptr;
+  conj = conjp = nullptr;
+  vec = vecp = nullptr;
+  udir = usum = usump = nullptr;
 
-  fuind = fuinp = NULL;
-  fdip_phi1 = fdip_phi2 = fdip_sum_phi = NULL;
-  dipfield1 = dipfield2 = NULL;
+  fuind = fuinp = nullptr;
+  fdip_phi1 = fdip_phi2 = fdip_sum_phi = nullptr;
+  dipfield1 = dipfield2 = nullptr;
 
-  fphid = fphip = NULL;
-  fphidp = cphidp = NULL;
+  fphid = fphip = nullptr;
+  fphidp = cphidp = nullptr;
 
   bsordermax = 0;
-  thetai1 = thetai2 = thetai3 = NULL;
-  bsmod1 = bsmod2 = bsmod3 = NULL;
-  bsbuild = NULL;
-  igrid = NULL;
-  m_kspace = p_kspace = pc_kspace = d_kspace = NULL;
-  i_kspace = ic_kspace = NULL;
+  thetai1 = thetai2 = thetai3 = nullptr;
+  bsmod1 = bsmod2 = bsmod3 = nullptr;
+  bsbuild = nullptr;
+  igrid = nullptr;
+  m_kspace = p_kspace = pc_kspace = d_kspace = nullptr;
+  i_kspace = ic_kspace = nullptr;
 
-  numneigh_dipole = NULL;
-  firstneigh_dipole = NULL;
-  firstneigh_dipdip = NULL;
-  ipage_dipole = NULL;
-  dpage_dipdip = NULL;
+  numneigh_dipole = nullptr;
+  firstneigh_dipole = nullptr;
+  firstneigh_dipdip = nullptr;
+  ipage_dipole = nullptr;
+  dpage_dipdip = nullptr;
 
-  numneigh_precond = NULL;
-  firstneigh_precond = NULL;
-  ipage_precond = NULL;
+  numneigh_precond = nullptr;
+  firstneigh_precond = nullptr;
+  ipage_precond = nullptr;
 
-  firstneigh_pcpc = NULL;
-  dpage_pcpc = NULL;
+  firstneigh_pcpc = nullptr;
+  dpage_pcpc = nullptr;
 
-  qfac = NULL;
-  gridfft1 = NULL;
+  qfac = nullptr;
+  gridfft1 = nullptr;
 
   initialize_type_class();
   initialize_vdwl();
   initialize_smallsize();
 
-  forcefield = NULL;
+  forcefield = nullptr;
 
-  id_pole = id_udalt = id_upalt = NULL;
+  id_pole = id_udalt = id_upalt = nullptr;
 
   nualt = 0;
   first_flag = 1;
@@ -640,7 +640,7 @@ void PairAmoeba::coeff(int narg, char **arg)
 
   set_defaults();
   read_prmfile(arg[2]);
-  if (narg == 3) read_keyfile(NULL);
+  if (narg == 3) read_keyfile(nullptr);
   else read_keyfile(arg[3]);
 
   // compute Vdwl mixing rules, only for AMOEBA
@@ -1574,7 +1574,7 @@ void PairAmoeba::assign_groups()
 
   int nstack = 0;
   int maxstack = 0;
-  int *stack = NULL;
+  int *stack = nullptr;
 
   tagint **special = atom->special;
   int **nspecial = atom->nspecial;
@@ -1590,7 +1590,7 @@ void PairAmoeba::assign_groups()
 
   // loop until no ghost atom groupIDs are reset
 
-  while (1) {
+  while (true) {
 
     // loop over all atoms and their group neighborhoods
 
@@ -1819,7 +1819,7 @@ void PairAmoeba::precond_neigh()
 
 void PairAmoeba::initialize_vdwl()
 {
-  radmin = radmin4 = epsilon = epsilon4 = NULL;
+  radmin = radmin4 = epsilon = epsilon4 = nullptr;
 }
 
 void PairAmoeba::allocate_vdwl()
@@ -1844,12 +1844,12 @@ void PairAmoeba::deallocate_vdwl()
 
 void PairAmoeba::initialize_smallsize()
 {
-  copt = copm = NULL;
-  a_ualt = ap_ualt = NULL;
-  b_ualt = bp_ualt = NULL;
-  c_ualt = cp_ualt = NULL;
-  bpred = bpredp = bpreds = bpredps = NULL;
-  gear = aspc = NULL;
+  copt = copm = nullptr;
+  a_ualt = ap_ualt = nullptr;
+  b_ualt = bp_ualt = nullptr;
+  c_ualt = cp_ualt = nullptr;
+  bpred = bpredp = bpreds = bpredps = nullptr;
+  gear = aspc = nullptr;
 }
 
 void PairAmoeba::allocate_smallsize()

src/AMOEBA/pair_amoeba.h

@@ -31,26 +31,26 @@ namespace LAMMPS_NS {
 class PairAmoeba : public Pair {
  public:
   PairAmoeba(class LAMMPS *);
-  ~PairAmoeba();
-  void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
-  void finish();
+  ~PairAmoeba() override;
+  void compute(int, int) override;
+  void settings(int, char **) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double init_one(int, int) override;
+  void finish() override;
 
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
-  int pack_reverse_comm(int, int, double *);
-  void unpack_reverse_comm(int, int *, double *);
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
+  int pack_reverse_comm(int, int, double *) override;
+  void unpack_reverse_comm(int, int *, double *) override;
 
-  void pack_forward_grid(int, void *, int, int *);
-  void unpack_forward_grid(int, void *, int, int *);
-  void pack_reverse_grid(int, void *, int, int *);
-  void unpack_reverse_grid(int, void *, int, int *);
+  void pack_forward_grid(int, void *, int, int *) override;
+  void unpack_forward_grid(int, void *, int, int *) override;
+  void pack_reverse_grid(int, void *, int, int *) override;
+  void unpack_reverse_grid(int, void *, int, int *) override;
 
-  void *extract(const char *, int &);
-  double memory_usage();
+  void *extract(const char *, int &) override;
+  double memory_usage() override;
 
  protected:
   int nmax;                // allocation for owned+ghost

src/fix_store.cpp

@@ -80,9 +80,9 @@ vstore(nullptr), astore(nullptr), rbuf(nullptr)
     nbytes = n2*n3 * sizeof(double);
   }
 
-  vstore = NULL;
-  astore = NULL;
-  tstore = NULL;
+  vstore = nullptr;
+  astore = nullptr;
+  tstore = nullptr;
 
   // allocate data struct and restart buffer rbuf
   // for PERATOM, register with Atom class

src/pair_hybrid.h

@@ -46,7 +46,7 @@ class PairHybrid : public Pair {
   void init_style() override;
   double init_one(int, int) override;
   void setup() override;
-  void finish();
+  void finish() override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
   double single(int, int, int, int, double, double, double, double &) override;

src/special.cpp

@@ -35,7 +35,7 @@ Special::Special(LAMMPS *lmp) : Pointers(lmp)
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
 
-  onetwo = onethree = onefour = onefive = NULL;
+  onetwo = onethree = onefour = onefive = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */