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use qualified auto

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This commit is contained in:
Axel Kohlmeyer
2025-07-04 07:09:51 -04:00
parent ff3159cc76
commit 3b6dbe6344
48 changed files with 139 additions and 139 deletions
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4
src/PERI/atom_vec_peri.cpp
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@ -88,7 +88,7 @@ void AtomVecPeri::grow_pointers()
void AtomVecPeri::create_atom_post(int ilocal)
{
const auto xinit = atom->x;
auto *const xinit = atom->x;
vfrac[ilocal] = 1.0;
rmass[ilocal] = 1.0;
s0[ilocal] = DBL_MAX;
@ -104,7 +104,7 @@ void AtomVecPeri::create_atom_post(int ilocal)
void AtomVecPeri::data_atom_post(int ilocal)
{
const auto xinit = atom->x;
auto *const xinit = atom->x;
s0[ilocal] = DBL_MAX;
x0[ilocal][0] = xinit[ilocal][0];
x0[ilocal][1] = xinit[ilocal][1];

4
src/PERI/compute_dilatation_atom.cpp
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@ -82,8 +82,8 @@ void ComputeDilatationAtom::compute_peratom()
// extract dilatation for each atom in group
int tmp;
auto anypair = force->pair_match("^peri",0);
auto theta = (double *)anypair->extract("theta",tmp);
auto *anypair = force->pair_match("^peri",0);
auto *theta = (double *)anypair->extract("theta",tmp);
int *mask = atom->mask;
int nlocal = atom->nlocal;

2
src/PERI/fix_peri_neigh.cpp
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@ -561,7 +561,7 @@ void FixPeriNeigh::write_restart(FILE *fp)
void FixPeriNeigh::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
first = static_cast<int> (list[n++]);
maxpartner = static_cast<int> (list[n++]);

8
src/PHONON/dynamical_matrix.cpp
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@ -269,11 +269,11 @@ void DynamicalMatrix::calculateMatrix()
double *m = atom->mass;
double **f = atom->f;
auto dynmat = new double*[3];
auto *dynmat = new double*[3];
for (int i=0; i<3; i++)
dynmat[i] = new double[dynlenb];
auto fdynmat = new double*[3];
auto *fdynmat = new double*[3];
for (int i=0; i<3; i++)
fdynmat[i] = new double[dynlenb];
@ -574,7 +574,7 @@ void DynamicalMatrix::create_groupmap()
bigint natoms = atom->natoms;
int *recv = new int[comm->nprocs];
int *displs = new int[comm->nprocs];
auto temp_groupmap = new bigint[natoms];
auto *temp_groupmap = new bigint[natoms];
//find number of local atoms in the group (final_gid)
for (bigint i=1; i<=natoms; i++) {
@ -583,7 +583,7 @@ void DynamicalMatrix::create_groupmap()
gid += 1; // gid at the end of loop is final_Gid
}
//create an array of length final_gid
auto sub_groupmap = new bigint[gid];
auto *sub_groupmap = new bigint[gid];
gid = 0;
//create a map between global atom id and group atom id for each proc

4
src/PHONON/fix_phonon.cpp
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@ -672,7 +672,7 @@ void FixPhonon::postprocess( )
// to get Phi = KT.G^-1; normalization of FFTW data is done here
double boltz = force->boltz, TempAve = 0.;
auto kbtsqrt = new double[sysdim];
auto *kbtsqrt = new double[sysdim];
double TempFac = inv_neval * inv_nTemp;
double NormFac = TempFac * double(ntotal);
@ -696,7 +696,7 @@ void FixPhonon::postprocess( )
MPI_Gatherv(Phi_q[0],mynq*fft_dim2*2,MPI_DOUBLE,Phi_all[0],recvcnts,displs,MPI_DOUBLE,0,world);
// to collect all basis info and averaged it on root
auto basis_root = new double[fft_dim];
auto *basis_root = new double[fft_dim];
if (fft_dim > sysdim) MPI_Reduce(&basis[1][0], &basis_root[sysdim], fft_dim-sysdim, MPI_DOUBLE, MPI_SUM, 0, world);
if (me == 0) { // output dynamic matrix by root

12
src/PHONON/third_order.cpp
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@ -286,8 +286,8 @@ void ThirdOrder::calculateMatrix()
bigint j;
bigint *firstneigh;
auto dynmat = new double[dynlenb];
auto fdynmat = new double[dynlenb];
auto *dynmat = new double[dynlenb];
auto *fdynmat = new double[dynlenb];
memset(&dynmat[0],0,dynlenb*sizeof(double));
memset(&fdynmat[0],0,dynlenb*sizeof(double));
@ -618,7 +618,7 @@ void ThirdOrder::create_groupmap()
bigint natoms = atom->natoms;
int *recv = new int[comm->nprocs];
int *displs = new int[comm->nprocs];
auto temp_groupmap = new bigint[natoms];
auto *temp_groupmap = new bigint[natoms];
//find number of local atoms in the group (final_gid)
for (bigint i=1; i<=natoms; i++) {
@ -627,7 +627,7 @@ void ThirdOrder::create_groupmap()
gid += 1; // gid at the end of loop is final_Gid
}
//create an array of length final_gid
auto sub_groupmap = new bigint[gid];
auto *sub_groupmap = new bigint[gid];
gid = 0;
//create a map between global atom id and group atom id for each proc
@ -715,8 +715,8 @@ void ThirdOrder::getNeighbortags() {
}
bigint nbytes = ((bigint) sizeof(bigint)) * sum;
auto data = (bigint *) memory->smalloc(nbytes, "thirdorder:firsttags");
auto datarecv = (bigint *) memory->smalloc(nbytes, "thirdorder:neighbortags");
auto *data = (bigint *) memory->smalloc(nbytes, "thirdorder:firsttags");
auto *datarecv = (bigint *) memory->smalloc(nbytes, "thirdorder:neighbortags");
nbytes = ((bigint) sizeof(bigint *)) * natoms;
firsttags = (bigint **) memory->smalloc(nbytes, "thirdorder:firsttags");
neighbortags = (bigint **) memory->smalloc(nbytes, "thirdorder:neighbortags");

6
src/POEMS/fix_poems.cpp
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@ -354,7 +354,7 @@ void FixPOEMS::init()
if (earlyflag) {
bool pflag = false;
for (auto &ifix : modify->get_fix_list()) {
for (const auto &ifix : modify->get_fix_list()) {
if (utils::strmatch(ifix->style, "^poems")) pflag = true;
if (pflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
if (comm->me == 0)
@ -365,7 +365,7 @@ void FixPOEMS::init()
// error if npt,nph fix comes before rigid fix
bool pflag = false;
for (auto &ifix : modify->get_fix_list()) {
for (const auto &ifix : modify->get_fix_list()) {
if (!pflag && utils::strmatch(ifix->style, "np[th]"))
error->all(FLERR, "POEMS fix must come before NPT/NPH fix");
if (utils::strmatch(ifix->style, "^poems")) pflag = true;
@ -942,7 +942,7 @@ void FixPOEMS::readfile(const char *file)
nbody = bodies.size();
MPI_Bcast(&nbody, 1, MPI_INT, 0, world);
MPI_Bcast(&maxbody, 1, MPI_INT, 0, world);
bigint *buf = new bigint[maxbody + 1];
auto *buf = new bigint[maxbody + 1];
const int nlocal = atom->nlocal;
for (int i = 0; i < nbody; ++i) {

4
src/PTM/compute_ptm_atom.cpp
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@ -125,7 +125,7 @@ ComputePTMAtom::ComputePTMAtom(LAMMPS *lmp, int narg, char **arg)
if (rmsd_threshold == 0)
rmsd_threshold = INFINITY;
auto group_name = (char *)"all";
auto * group_name = (char *)"all";
if (narg > 5) {
group_name = arg[5];
}
@ -191,7 +191,7 @@ static bool sorthelper_compare(ptmnbr_t const &a, ptmnbr_t const &b) {
static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3])
{
auto data = (ptmnbrdata_t*)vdata;
auto * data = (ptmnbrdata_t*)vdata;
int *mask = data->mask;
int group2bit = data->group2bit;

6
src/PTM/ptm_neighbour_ordering.cpp
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@ -179,7 +179,7 @@ static int _calculate_neighbour_ordering(void* _voronoi_handle, int num_points,
{
assert(num_points <= PTM_MAX_INPUT_POINTS);
auto voronoi_handle = (ptm_voro::voronoicell_neighbor*)_voronoi_handle;
auto * voronoi_handle = (ptm_voro::voronoicell_neighbor*)_voronoi_handle;
double max_norm = 0;
double points[PTM_MAX_INPUT_POINTS][3];
@ -277,13 +277,13 @@ static int find_diamond_neighbours(void* _voronoi_handle, int num_points, double
void* voronoi_initialize_local()
{
auto ptr = new ptm_voro::voronoicell_neighbor;
auto * ptr = new ptm_voro::voronoicell_neighbor;
return (void*)ptr;
}
void voronoi_uninitialize_local(void* _ptr)
{
auto ptr = (ptm_voro::voronoicell_neighbor*)_ptr;
auto * ptr = (ptm_voro::voronoicell_neighbor*)_ptr;
delete ptr;
}

8
src/PYTHON/pair_python.cpp
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@ -106,7 +106,7 @@ void PairPython::compute(int eflag, int vflag)
// prepare access to compute_force and compute_energy functions
PyUtils::GIL lock;
auto py_pair_instance = (PyObject *) py_potential;
auto *py_pair_instance = (PyObject *) py_potential;
PyObject *py_compute_force = PyObject_GetAttrString(py_pair_instance,"compute_force");
if (!py_compute_force) {
PyUtils::Print_Errors();
@ -347,8 +347,8 @@ double PairPython::single(int /* i */, int /* j */, int itype, int jtype,
// prepare access to compute_force and compute_energy functions
PyUtils::GIL lock;
auto py_compute_force = (PyObject *) get_member_function("compute_force");
auto py_compute_energy = (PyObject *) get_member_function("compute_energy");
auto *py_compute_force = (PyObject *) get_member_function("compute_force");
auto *py_compute_energy = (PyObject *) get_member_function("compute_energy");
PyObject *py_compute_args = Py_BuildValue("(dii)", rsq, itype, jtype);
if (!py_compute_args) {
@ -383,7 +383,7 @@ double PairPython::single(int /* i */, int /* j */, int itype, int jtype,
void * PairPython::get_member_function(const char * name)
{
PyUtils::GIL lock;
auto py_pair_instance = (PyObject *) py_potential;
auto *py_pair_instance = (PyObject *) py_potential;
PyObject * py_mfunc = PyObject_GetAttrString(py_pair_instance, name);
if (!py_mfunc) {
PyUtils::Print_Errors();

4
src/PYTHON/python_impl.cpp
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@ -315,7 +315,7 @@ void PythonImpl::command(int narg, char **arg)
// pFunc = function object for requested function
auto pModule = (PyObject *) pyMain;
auto *pModule = (PyObject *) pyMain;
PyObject *pFunc = PyObject_GetAttrString(pModule, pfuncs[ifunc].name);
if (!pFunc) {
@ -345,7 +345,7 @@ void PythonImpl::invoke_function(int ifunc, char *result, double *dvalue)
PyObject *pValue;
char *str;
auto pFunc = (PyObject *) pfuncs[ifunc].pFunc;
auto *pFunc = (PyObject *) pfuncs[ifunc].pFunc;
// create Python tuple of input arguments

2
src/QEQ/fix_qeq.cpp
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@ -272,7 +272,7 @@ void FixQEq::allocate_matrix()
i = ilist[ii];
m += numneigh[i];
}
bigint m_cap_big = (bigint)MAX(m * safezone, mincap * MIN_NBRS);
auto m_cap_big = (bigint)MAX(m * safezone, mincap * MIN_NBRS);
if (m_cap_big > MAXSMALLINT)
error->one(FLERR,"Too many neighbors in fix {}",style);
m_cap = m_cap_big;

4
src/QTB/fix_qbmsst.cpp
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@ -396,7 +396,7 @@ void FixQBMSST::init()
// detect if any fix rigid exist so rigid bodies move when box is dilated
rfix.clear();
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->rigid_flag) rfix.push_back(ifix);
}
@ -842,7 +842,7 @@ void FixQBMSST::write_restart(FILE *fp)
void FixQBMSST::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
omega[direction] = list[n++];
e0 = list[n++];
v0 = list[n++];

4
src/REACTION/fix_bond_react.cpp
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@ -2764,7 +2764,7 @@ void FixBondReact::dedup_mega_gloves(int dedup_mode)
// let's randomly mix up our reaction instances first
// then we can feel okay about ignoring ones we've already deleted (or accepted)
// based off std::shuffle
double *temp_rxn = new double[max_natoms+cuff];
auto *temp_rxn = new double[max_natoms+cuff];
for (int i = dedup_size-1; i > 0; --i) { //dedup_size
// choose random entry to swap current one with
int k = floor(random[0]->uniform()*(i+1));
@ -4291,7 +4291,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn)
double tmp[MAXCONARGS];
char **strargs,*ptr,*lptr;
memory->create(strargs,MAXCONARGS,MAXLINE,"bond/react:strargs");
auto constraint_type = new char[MAXLINE];
auto *constraint_type = new char[MAXLINE];
strcpy(constraintstr[myrxn],"("); // string for boolean constraint logic
for (int i = 0; i < nconstraints[myrxn]; i++) {
readline(line);

6
src/REAXFF/compute_reaxff_atom.cpp
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@ -206,7 +206,7 @@ void ComputeReaxFFAtom::compute_local()
}
size_local_rows = nbonds;
auto tag = atom->tag;
auto *tag = atom->tag;
int b = 0;
@ -216,7 +216,7 @@ void ComputeReaxFFAtom::compute_local()
const int numbonds = bondcount[i];
for (int k = 0; k < numbonds; k++) {
auto bond = array_local[b++];
auto *bond = array_local[b++];
bond[0] = tag[i];
bond[1] = neighid[i][k];
bond[2] = abo[i][k];
@ -237,7 +237,7 @@ void ComputeReaxFFAtom::compute_peratom()
const int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; ++i) {
auto ptr = array_atom[i];
auto *ptr = array_atom[i];
ptr[0] = reaxff->api->workspace->total_bond_order[i];
ptr[1] = reaxff->api->workspace->nlp[i];
ptr[2] = bondcount[i];

4
src/REAXFF/fix_qeq_reaxff.cpp
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@ -362,7 +362,7 @@ void FixQEqReaxFF::allocate_matrix()
i = ilist[ii];
m += numneigh[i];
}
bigint m_cap_big = (bigint)MAX(m * safezone, mincap * REAX_MIN_NBRS);
auto m_cap_big = (bigint)MAX(m * safezone, mincap * REAX_MIN_NBRS);
if (m_cap_big > MAXSMALLINT)
error->one(FLERR, Error::NOLASTLINE, "Too many neighbors in fix {}",style);
m_cap = m_cap_big;
@ -1117,7 +1117,7 @@ void FixQEqReaxFF::get_chi_field()
memset(&chi_field[0],0,atom->nmax*sizeof(double));
if (!efield) return;
const auto x = (const double * const *)atom->x;
const auto *const x = (const double * const *)atom->x;
const int *mask = atom->mask;
const imageint *image = atom->image;
const int nlocal = atom->nlocal;

2
src/REAXFF/fix_qeq_rel_reaxff.cpp
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@ -47,7 +47,7 @@ void FixQEqRelReaxFF::calc_chi_eff()
{
memset(&chi_eff[0], 0, atom->nmax * sizeof(double));
const auto x = (const double *const *) atom->x;
const auto *const x = (const double *const *) atom->x;
const int *type = atom->type;
double dx, dy, dz, dist_sq, overlap, sum_n, sum_d, chia, phia, phib;

2
src/REAXFF/pair_reaxff.cpp
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@ -469,7 +469,7 @@ void PairReaxFF::compute(int eflag, int vflag)
api->system->N = atom->nlocal + atom->nghost; // mine + ghosts
if (api->system->acks2_flag) {
auto ifix = modify->get_fix_by_style("^acks2/reax").front();
auto *ifix = modify->get_fix_by_style("^acks2/reax").front();
api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>(ifix))->get_s();
}

10
src/REAXFF/reaxff_allocate.cpp
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@ -62,7 +62,7 @@ namespace ReaxFF {
void DeAllocate_System(reax_system *system)
{
auto memory = system->mem_ptr;
auto *memory = system->mem_ptr;
// deallocate the atom list
sfree(system->my_atoms);
@ -120,7 +120,7 @@ namespace ReaxFF {
void Allocate_Workspace(control_params *control, storage *workspace, int total_cap)
{
int total_real, total_rvec;
auto error = control->error_ptr;
auto *error = control->error_ptr;
workspace->allocated = 1;
total_real = total_cap * sizeof(double);
@ -181,7 +181,7 @@ namespace ReaxFF {
}
total_hbonds_big = (LAMMPS_NS::bigint)(MAX(total_hbonds_big*saferzone, mincap*system->minhbonds));
auto error = system->error_ptr;
auto *error = system->error_ptr;
if (total_hbonds_big > MAXSMALLINT)
error->one(FLERR,"Too many hydrogen bonds in pair reaxff");
@ -210,7 +210,7 @@ namespace ReaxFF {
}
total_bonds_big = (LAMMPS_NS::bigint)(MAX(total_bonds_big * safezone, mincap*MIN_BONDS));
auto error = system->error_ptr;
auto *error = system->error_ptr;
if (total_bonds_big > MAXSMALLINT)
error->one(FLERR,"Too many bonds in pair reaxff");
@ -240,7 +240,7 @@ namespace ReaxFF {
double safezone = system->safezone;
double saferzone = system->saferzone;
auto error = system->error_ptr;
auto *error = system->error_ptr;
reallocate_data *wsr = &(workspace->realloc);
if (system->n >= DANGER_ZONE * system->local_cap)

2
src/REAXFF/reaxff_control.cpp
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@ -67,7 +67,7 @@ namespace ReaxFF {
void Read_Control_File(const char *control_file, control_params *control)
{
auto error = control->error_ptr;
auto *error = control->error_ptr;
/* assign default values */
control->nthreads = 1;

10
src/REAXFF/reaxff_ffield.cpp
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@ -57,9 +57,9 @@ namespace ReaxFF {
control_params *control, MPI_Comm world)
{
char ****tor_flag;
auto error = control->error_ptr;
auto lmp = control->lmp_ptr;
auto memory = control->lmp_ptr->memory;
auto *error = control->error_ptr;
auto *lmp = control->lmp_ptr;
auto *memory = control->lmp_ptr->memory;
// read and parse the force field only on rank 0
@ -84,7 +84,7 @@ namespace ReaxFF {
// check if header comment line is present
auto line = reader.next_line();
auto *line = reader.next_line();
if (strmatch(line, "^\\s*[0-9]+\\s+!.*general parameters.*"))
THROW_ERROR("First line of ReaxFF potential file must be a comment or empty");
++lineno;
@ -556,7 +556,7 @@ namespace ReaxFF {
for (k = 0; k < ntypes; ++k)
hbp[i][j][k].r0_hb = -1.0;
auto thisline = reader.next_line();
auto *thisline = reader.next_line();
if (!thisline) throw EOFException("ReaxFF parameter file has no hydrogen bond parameters");
values = ValueTokenizer(thisline);

2
src/REPLICA/compute_pressure_alchemy.cpp
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@ -98,7 +98,7 @@ void ComputePressureAlchemy::compute_vector()
error->all(FLERR, Error::NOLASTLINE, "Virial was not tallied on needed timestep{}", utils::errorurl(22));
int dim = 0;
double *pressure = (double *) fix->extract("pressure", dim);
auto *pressure = (double *) fix->extract("pressure", dim);
if (!pressure || (dim != 1))
error->all(FLERR, Error::NOLASTLINE, "Could not extract pressure from fix alchemy");

2
src/REPLICA/fix_alchemy.cpp
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@ -133,7 +133,7 @@ void FixAlchemy::check_consistency_atoms()
// check that owned atom ordering is same for each pair of replica procs
// re-use communication buffer for positions and forces
tagint *tagbuf = (tagint *) commbuf;
auto *tagbuf = (tagint *) commbuf;
tagint *tag = atom->tag;
if (universe->iworld == 0) {
for (int i = 0; i < nlocal; ++i) tagbuf[i] = tag[i];

2
src/REPLICA/fix_event_hyper.cpp
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@ -79,7 +79,7 @@ void FixEventHyper::write_restart(FILE *fp)
void FixEventHyper::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
event_number = (int) ubuf(list[n++]).i;
event_timestep = (bigint) ubuf(list[n++]).i;

2
src/REPLICA/fix_event_prd.cpp
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@ -82,7 +82,7 @@ void FixEventPRD::write_restart(FILE *fp)
void FixEventPRD::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
event_number = static_cast<int> (list[n++]);
event_timestep = static_cast<bigint> (list[n++]);

2
src/REPLICA/fix_event_tad.cpp
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@ -78,7 +78,7 @@ void FixEventTAD::write_restart(FILE *fp)
void FixEventTAD::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
event_number = static_cast<int> (list[n++]);
event_timestep = static_cast<int> (list[n++]);

10
src/REPLICA/fix_grem.cpp
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@ -172,13 +172,13 @@ void FixGrem::init()
if (!ifix) {
error->all(FLERR,"Fix id for nvt or npt fix does not exist");
} else { // check for correct fix style
FixNH *nh = dynamic_cast<FixNH *>(ifix);
auto *nh = dynamic_cast<FixNH *>(ifix);
if (!nh) {
error->all(FLERR, "Fix ID {} is not a compatible Nose-Hoover fix for fix {}", id_nh, style);
} else {
int dummy;
auto t_start = (double *)nh->extract("t_start",dummy);
auto t_stop = (double *)nh->extract("t_stop",dummy);
auto *t_start = (double *)nh->extract("t_start",dummy);
auto *t_stop = (double *)nh->extract("t_stop",dummy);
if ((t_start != nullptr) && (t_stop != nullptr)) {
tbath = *t_start;
if (*t_start != *t_stop)
@ -189,8 +189,8 @@ void FixGrem::init()
pressref = 0.0;
if (pressflag) {
int *p_flag = (int *)nh->extract("p_flag",dummy);
auto p_start = (double *) nh->extract("p_start",dummy);
auto p_stop = (double *) nh->extract("p_stop",dummy);
auto *p_start = (double *) nh->extract("p_start",dummy);
auto *p_stop = (double *) nh->extract("p_stop",dummy);
if ((p_flag != nullptr) && (p_start != nullptr) && (p_stop != nullptr)) {
int ifix = 0;
pressref = p_start[0];

2
src/REPLICA/fix_hyper_local.cpp
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@ -310,7 +310,7 @@ void FixHyperLocal::init()
// NOTE: what if pair style list cutoff > Dcut
// or what if neigh skin is huge?
auto req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
auto *req = neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
req->set_id(1);
req->set_cutoff(dcut);

2
src/REPLICA/fix_pimd_langevin.cpp
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@ -1699,7 +1699,7 @@ int FixPIMDLangevin::pack_restart_data(double *list)
void FixPIMDLangevin::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
for (int i = 0; i < 6; i++) vw[i] = list[n++];
}

10
src/REPLICA/hyper.cpp
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@ -59,8 +59,8 @@ void Hyper::command(int narg, char **arg)
int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);
t_event = utils::inumeric(FLERR,arg[1],false,lmp);
auto id_fix = utils::strdup(arg[2]);
auto id_compute = utils::strdup(arg[3]);
auto *id_fix = utils::strdup(arg[2]);
auto *id_compute = utils::strdup(arg[3]);
options(narg-4,&arg[4]);
@ -151,10 +151,10 @@ void Hyper::command(int narg, char **arg)
// cannot use hyper with time-dependent fixes or regions
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->time_depend) error->all(FLERR,"Cannot use hyper with a time-dependent fix defined");
for (auto &reg : domain->get_region_list())
for (const auto &reg : domain->get_region_list())
if (reg->dynamic_check())
error->all(FLERR,"Cannot use hyper with a time-dependent region defined");
@ -454,7 +454,7 @@ void Hyper::options(int narg, char **arg)
} else if (strcmp(arg[iarg],"dump") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
dumpflag = 1;
auto idump = output->get_dump_by_id(arg[iarg+1]);
auto *idump = output->get_dump_by_id(arg[iarg+1]);
if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]);
dumplist.emplace_back(idump);
iarg += 2;

2
src/REPLICA/neb.cpp
View File

@ -473,7 +473,7 @@ void NEB::readfile(char *file, int flag)
if (nlines < 0) error->universe_all(FLERR, "Incorrectly formatted NEB file");
}
auto buffer = new char[CHUNK * MAXLINE];
auto *buffer = new char[CHUNK * MAXLINE];
double fraction = ireplica / (nreplica - 1.0);
double **x = atom->x;
int nlocal = atom->nlocal;

4
src/REPLICA/prd.cpp
View File

@ -229,10 +229,10 @@ void PRD::command(int narg, char **arg)
// cannot use PRD with time-dependent fixes or regions
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->time_depend) error->all(FLERR,"Cannot use PRD with a time-dependent fix defined");
for (auto &reg : domain->get_region_list())
for (const auto &reg : domain->get_region_list())
if (reg->dynamic_check())
error->all(FLERR,"Cannot use PRD with a time-dependent region defined");

2
src/REPLICA/tad.cpp
View File

@ -872,7 +872,7 @@ void TAD::compute_tlo(int ievent)
// update first event
auto statstr = (char *) "D ";
auto * statstr = (char *) "D ";
if (ievent == 0) {
deltfirst = deltlo;

4
src/REPLICA/temper_grem.cpp
View File

@ -79,7 +79,7 @@ void TemperGrem::command(int narg, char **arg)
// Get and check if gREM fix exists and is correct style
auto ifix = modify->get_fix_by_id(arg[3]);
auto *ifix = modify->get_fix_by_id(arg[3]);
if (!ifix) error->universe_all(FLERR,fmt::format("Tempering fix ID {} is not defined", arg[3]));
fix_grem = dynamic_cast<FixGrem*>(ifix);
@ -107,7 +107,7 @@ void TemperGrem::command(int narg, char **arg)
if (pressflag) {
int dummy;
auto p_start = (double *) nh->extract("p_start",dummy);
auto *p_start = (double *) nh->extract("p_start",dummy);
pressref = p_start[0];
}

8
src/RHEO/bond_rheo_shell.cpp
View File

@ -358,7 +358,7 @@ void BondRHEOShell::init_style()
auto fixes = modify->get_fix_by_style("^rheo$");
if (fixes.size() == 0)
error->all(FLERR, Error::NOLASTLINE, "Need to define fix rheo to use bond rheo/shell");
class FixRHEO *fix_rheo = dynamic_cast<FixRHEO *>(fixes[0]);
auto *fix_rheo = dynamic_cast<FixRHEO *>(fixes[0]);
if (!fix_rheo->surface_flag)
error->all(FLERR, Error::NOLASTLINE, "Bond rheo/shell requires surface calculation in fix rheo");
@ -367,7 +367,7 @@ void BondRHEOShell::init_style()
fixes = modify->get_fix_by_style("^rheo/oxidation$");
if (fixes.size() == 0)
error->all(FLERR, Error::NOLASTLINE, "Need to define fix rheo/oxidation to use bond rheo/shell");
class FixRHEOOxidation *fix_rheo_oxidation = dynamic_cast<FixRHEOOxidation *>(fixes[0]);
auto *fix_rheo_oxidation = dynamic_cast<FixRHEOOxidation *>(fixes[0]);
rsurf = fix_rheo_oxidation->rsurf;
rmax = fix_rheo_oxidation->cut;
@ -554,7 +554,7 @@ void BondRHEOShell::process_ineligibility(int i, int j)
bond_type[i][m] = bond_type[i][n - 1];
bond_atom[i][m] = bond_atom[i][n - 1];
for (auto &ihistory : histories) {
auto fix_bond_history2 = dynamic_cast<FixBondHistory *>(ihistory);
auto *fix_bond_history2 = dynamic_cast<FixBondHistory *>(ihistory);
fix_bond_history2->shift_history(i, m, n - 1);
fix_bond_history2->delete_history(i, n - 1);
}
@ -572,7 +572,7 @@ void BondRHEOShell::process_ineligibility(int i, int j)
bond_type[j][m] = bond_type[j][n - 1];
bond_atom[j][m] = bond_atom[j][n - 1];
for (auto &ihistory : histories) {
auto fix_bond_history2 = dynamic_cast<FixBondHistory *>(ihistory);
auto *fix_bond_history2 = dynamic_cast<FixBondHistory *>(ihistory);
fix_bond_history2->shift_history(j, m, n - 1);
fix_bond_history2->delete_history(j, n - 1);
}

8
src/RHEO/fix_rheo_thermal.cpp
View File

@ -293,7 +293,7 @@ void FixRHEOThermal::init()
if (force->newton_pair) error->all(FLERR, "Need Newton off for reactive bond generation");
// need a half neighbor list, built only when particles freeze
auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
auto *req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
req->set_cutoff(cut_kernel);
// find instances of bond history to delete/shift data
@ -547,7 +547,7 @@ void FixRHEOThermal::break_bonds()
bond_atom[i][m] = bond_atom[i][nmax];
if (n_histories > 0) {
for (auto &ihistory : histories) {
auto fix_bond_history = dynamic_cast<FixBondHistory *>(ihistory);
auto *fix_bond_history = dynamic_cast<FixBondHistory *>(ihistory);
fix_bond_history->shift_history(i, m, nmax);
fix_bond_history->delete_history(i, nmax);
}
@ -592,7 +592,7 @@ void FixRHEOThermal::break_bonds()
bond_atom[i][m] = bond_atom[i][nmax];
if (n_histories > 0)
for (auto &ihistory : histories) {
auto fix_bond_history = dynamic_cast<FixBondHistory *>(ihistory);
auto *fix_bond_history = dynamic_cast<FixBondHistory *>(ihistory);
fix_bond_history->shift_history(i, m, nmax);
fix_bond_history->delete_history(i, nmax);
}
@ -611,7 +611,7 @@ void FixRHEOThermal::break_bonds()
bond_atom[j][m] = bond_atom[j][nmax];
if (n_histories > 0)
for (auto &ihistory : histories) {
auto fix_bond_history = dynamic_cast<FixBondHistory *>(ihistory);
auto *fix_bond_history = dynamic_cast<FixBondHistory *>(ihistory);
fix_bond_history->shift_history(j, m, nmax);
fix_bond_history->delete_history(j, nmax);
}

2
src/RIGID/compute_rigid_local.cpp
View File

@ -110,7 +110,7 @@ void ComputeRigidLocal::init()
{
// set fixrigid
auto ifix = modify->get_fix_by_id(idrigid);
auto *ifix = modify->get_fix_by_id(idrigid);
if (!ifix) error->all(FLERR,"FixRigidSmall ID {} for compute rigid/local does not exist", idrigid);
fixrigid = dynamic_cast<FixRigidSmall *>(ifix);
if (!fixrigid)

12
src/RIGID/fix_rigid.cpp
View File

@ -151,7 +151,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
if (input->variable->atomstyle(ivariable) == 0)
error->all(FLERR, "Fix {} custom variable {} is not atom-style variable", style,
arg[4] + 2);
auto value = new double[nlocal];
auto *value = new double[nlocal];
input->variable->compute_atom(ivariable, 0, value, 1, 0);
int minval = INT_MAX;
for (i = 0; i < nlocal; i++)
@ -705,14 +705,14 @@ void FixRigid::init()
// if earlyflag, warn if any post-force fixes come after a rigid fix
int count = 0;
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->rigid_flag) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one fix rigid");
if (earlyflag) {
bool rflag = false;
for (auto &ifix : modify->get_fix_list()) {
for (const auto &ifix : modify->get_fix_list()) {
if (ifix->rigid_flag) rflag = true;
if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
error->warning(FLERR, "Fix {} with ID {} alters forces after fix rigid",
@ -735,7 +735,7 @@ void FixRigid::init()
// error if a fix changing the box comes before rigid fix
bool boxflag = false;
for (auto &ifix : modify->get_fix_list()) {
for (const auto &ifix : modify->get_fix_list()) {
if (boxflag && utils::strmatch(ifix->style,"^rigid"))
error->all(FLERR,"Rigid fixes must come before any box changing fix");
if (ifix->box_change) boxflag = true;
@ -744,7 +744,7 @@ void FixRigid::init()
// add gravity forces based on gravity vector from fix
if (id_gravity) {
auto ifix = modify->get_fix_by_id(id_gravity);
auto *ifix = modify->get_fix_by_id(id_gravity);
if (!ifix) error->all(FLERR,"Fix rigid cannot find fix gravity ID {}", id_gravity);
if (!utils::strmatch(ifix->style,"^gravity"))
error->all(FLERR,"Fix rigid gravity fix ID {} is not a gravity fix style", id_gravity);
@ -2352,7 +2352,7 @@ void FixRigid::readfile(int which, double *vec, double **array1, double **array2
if (nlines == 0) return;
else if (nlines < 0) error->all(FLERR,"Fix rigid infile has incorrect format");
auto buffer = new char[CHUNK*MAXLINE];
auto *buffer = new char[CHUNK*MAXLINE];
int nread = 0;
int me = comm->me;
while (nread < nlines) {

8
src/RIGID/fix_rigid_nh.cpp
View File

@ -260,8 +260,8 @@ void FixRigidNH::init()
// ensure no conflict with fix deform
for (auto &ifix : modify->get_fix_by_style("^deform")) {
auto deform = dynamic_cast<FixDeform *>(ifix);
for (const auto &ifix : modify->get_fix_by_style("^deform")) {
auto *deform = dynamic_cast<FixDeform *>(ifix);
if (deform) {
int *dimflag = deform->dimflag;
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) || (p_flag[2] && dimflag[2]))
@ -299,7 +299,7 @@ void FixRigidNH::init()
// this will include self
rfix.clear();
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->rigid_flag) rfix.push_back(ifix);
}
}
@ -1146,7 +1146,7 @@ void FixRigidNH::write_restart(FILE *fp)
void FixRigidNH::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
int flag = static_cast<int> (list[n++]);
if (flag) {

8
src/RIGID/fix_rigid_nh_small.cpp
View File

@ -235,8 +235,8 @@ void FixRigidNHSmall::init()
// ensure no conflict with fix deform
for (auto &ifix : modify->get_fix_by_style("^deform")) {
auto deform = dynamic_cast<FixDeform *>(ifix);
for (const auto &ifix : modify->get_fix_by_style("^deform")) {
auto *deform = dynamic_cast<FixDeform *>(ifix);
if (deform) {
int *dimflag = deform->dimflag;
if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
@ -275,7 +275,7 @@ void FixRigidNHSmall::init()
// this will include self
rfix.clear();
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->rigid_flag) rfix.push_back(ifix);
}
}
@ -1235,7 +1235,7 @@ void FixRigidNHSmall::write_restart(FILE *fp)
void FixRigidNHSmall::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
int flag = static_cast<int> (list[n++]);
if (flag) {

22
src/RIGID/fix_rigid_small.cpp
View File

@ -134,7 +134,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Variable {} for fix {} custom does not exist", arg[4]+2, style);
if (input->variable->atomstyle(ivariable) == 0)
error->all(FLERR,"Fix {} custom variable {} is not atom-style variable", style, arg[4]+2);
auto value = new double[nlocal];
auto *value = new double[nlocal];
input->variable->compute_atom(ivariable,0,value,1,0);
int minval = INT_MAX;
for (i = 0; i < nlocal; i++)
@ -523,14 +523,14 @@ void FixRigidSmall::init()
// if earlyflag, warn if any post-force fixes come after a rigid fix
int count = 0;
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->rigid_flag) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR, "More than one fix rigid command");
if (earlyflag) {
bool rflag = false;
for (auto &ifix : modify->get_fix_list()) {
for (const auto &ifix : modify->get_fix_list()) {
if (ifix->rigid_flag) rflag = true;
if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
error->warning(FLERR,"Fix {} with ID {} alters forces after fix {}",
@ -553,7 +553,7 @@ void FixRigidSmall::init()
// error if a fix changing the box comes before rigid fix
bool boxflag = false;
for (auto &ifix : modify->get_fix_list()) {
for (const auto &ifix : modify->get_fix_list()) {
if (boxflag && utils::strmatch(ifix->style,"^rigid"))
error->all(FLERR,"Rigid fixes must come before any box changing fix");
if (ifix->box_change) boxflag = true;
@ -562,7 +562,7 @@ void FixRigidSmall::init()
// add gravity forces based on gravity vector from fix
if (id_gravity) {
auto ifix = modify->get_fix_by_id(id_gravity);
auto *ifix = modify->get_fix_by_id(id_gravity);
if (!ifix) error->all(FLERR,"Fix {} cannot find fix gravity ID {}", style, id_gravity);
if (!utils::strmatch(ifix->style,"^gravity"))
error->all(FLERR,"Fix {} gravity fix ID {} is not a gravity fix style", style, id_gravity);
@ -1582,7 +1582,7 @@ void FixRigidSmall::create_bodies(tagint *bodyID)
int *proclist;
memory->create(proclist,ncount,"rigid/small:proclist");
auto inbuf = (InRvous *) memory->smalloc(ncount*sizeof(InRvous),"rigid/small:inbuf");
auto *inbuf = (InRvous *) memory->smalloc(ncount*sizeof(InRvous),"rigid/small:inbuf");
// setup buf to pass to rendezvous comm
// one BodyMsg datum for each constituent atom
@ -1617,7 +1617,7 @@ void FixRigidSmall::create_bodies(tagint *bodyID)
0,proclist,
rendezvous_body,0,buf,sizeof(OutRvous),
(void *) this);
auto outbuf = (OutRvous *) buf;
auto *outbuf = (OutRvous *) buf;
memory->destroy(proclist);
memory->sfree(inbuf);
@ -1659,7 +1659,7 @@ int FixRigidSmall::rendezvous_body(int n, char *inbuf,
double *x,*xown,*rsqclose;
double **bbox,**ctr;
auto frsptr = (FixRigidSmall *) ptr;
auto *frsptr = (FixRigidSmall *) ptr;
Memory *memory = frsptr->memory;
Error *error = frsptr->error;
MPI_Comm world = frsptr->world;
@ -1671,7 +1671,7 @@ int FixRigidSmall::rendezvous_body(int n, char *inbuf,
// key = body ID
// value = index into Ncount-length data structure
auto in = (InRvous *) inbuf;
auto *in = (InRvous *) inbuf;
std::map<tagint,int> hash;
tagint id;
@ -1766,7 +1766,7 @@ int FixRigidSmall::rendezvous_body(int n, char *inbuf,
int nout = n;
memory->create(proclist,nout,"rigid/small:proclist");
auto out = (OutRvous *) memory->smalloc(nout*sizeof(OutRvous),"rigid/small:out");
auto *out = (OutRvous *) memory->smalloc(nout*sizeof(OutRvous),"rigid/small:out");
for (i = 0; i < nout; i++) {
proclist[i] = in[i].me;
@ -2532,7 +2532,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
if (nlines == 0) return;
else if (nlines < 0) error->all(FLERR,"Fix {} infile has incorrect format", style);
auto buffer = new char[CHUNK*MAXLINE];
auto *buffer = new char[CHUNK*MAXLINE];
int nread = 0;
int me = comm->me;

38
src/RIGID/fix_shake.cpp
View File

@ -388,7 +388,7 @@ void FixShake::init()
// error if a fix changing the box comes before shake fix
bool boxflag = false;
for (auto &ifix : modify->get_fix_list()) {
for (const auto &ifix : modify->get_fix_list()) {
if (boxflag && utils::strmatch(ifix->style,pattern))
error->all(FLERR,"Fix {} must come before any box changing fix", style);
if (ifix->box_change) boxflag = true;
@ -407,7 +407,7 @@ void FixShake::init()
if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>(fixes.front());
else error->all(FLERR,"Run style respa did not create fix RESPA");
}
auto respa_ptr = dynamic_cast<Respa *>(update->integrate);
auto *respa_ptr = dynamic_cast<Respa *>(update->integrate);
if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style);
respa = 1;
nlevels_respa = respa_ptr->nlevels;
@ -508,7 +508,7 @@ void FixShake::setup(int vflag)
dtfsq = 0.5 * update->dt * update->dt * force->ftm2v;
if (!rattle) dtfsq = update->dt * update->dt * force->ftm2v;
} else {
auto respa_ptr = dynamic_cast<Respa *>(update->integrate);
auto *respa_ptr = dynamic_cast<Respa *>(update->integrate);
if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style);
if (update->whichflag > 0) {
auto fixes = modify->get_fix_by_style("^RESPA");
@ -1171,7 +1171,7 @@ void FixShake::atom_owners()
int *proclist;
memory->create(proclist,nlocal,"shake:proclist");
auto idbuf = (IDRvous *) memory->smalloc((bigint) nlocal*sizeof(IDRvous),"shake:idbuf");
auto *idbuf = (IDRvous *) memory->smalloc((bigint) nlocal*sizeof(IDRvous),"shake:idbuf");
// setup input buf to rendezvous comm
// input datums = pairs of bonded atoms
@ -1220,7 +1220,7 @@ void FixShake::partner_info(int *npartner, tagint **partner_tag,
int *proclist;
memory->create(proclist,nsend,"special:proclist");
auto inbuf = (PartnerInfo *) memory->smalloc((bigint) nsend*sizeof(PartnerInfo),"special:inbuf");
auto *inbuf = (PartnerInfo *) memory->smalloc((bigint) nsend*sizeof(PartnerInfo),"special:inbuf");
// set values in 4 partner arrays for all partner atoms I own
// also setup input buf to rendezvous comm
@ -1298,7 +1298,7 @@ void FixShake::partner_info(int *npartner, tagint **partner_tag,
rendezvous_partners_info,
0,buf,sizeof(PartnerInfo),
(void *) this);
auto outbuf = (PartnerInfo *) buf;
auto *outbuf = (PartnerInfo *) buf;
memory->destroy(proclist);
memory->sfree(inbuf);
@ -1348,7 +1348,7 @@ void FixShake::nshake_info(int *npartner, tagint **partner_tag,
int *proclist;
memory->create(proclist,nsend,"special:proclist");
auto inbuf = (NShakeInfo *) memory->smalloc((bigint) nsend*sizeof(NShakeInfo),"special:inbuf");
auto *inbuf = (NShakeInfo *) memory->smalloc((bigint) nsend*sizeof(NShakeInfo),"special:inbuf");
// set partner_nshake for all partner atoms I own
// also setup input buf to rendezvous comm
@ -1385,7 +1385,7 @@ void FixShake::nshake_info(int *npartner, tagint **partner_tag,
0,proclist,
rendezvous_nshake,0,buf,sizeof(NShakeInfo),
(void *) this);
auto outbuf = (NShakeInfo *) buf;
auto *outbuf = (NShakeInfo *) buf;
memory->destroy(proclist);
memory->sfree(inbuf);
@ -1426,7 +1426,7 @@ void FixShake::shake_info(int *npartner, tagint **partner_tag,
int *proclist;
memory->create(proclist,nsend,"special:proclist");
auto inbuf = (ShakeInfo *) memory->smalloc((bigint) nsend*sizeof(ShakeInfo),"special:inbuf");
auto *inbuf = (ShakeInfo *) memory->smalloc((bigint) nsend*sizeof(ShakeInfo),"special:inbuf");
// set 3 shake arrays for all partner atoms I own
// also setup input buf to rendezvous comm
@ -1477,7 +1477,7 @@ void FixShake::shake_info(int *npartner, tagint **partner_tag,
0,proclist,
rendezvous_shake,0,buf,sizeof(ShakeInfo),
(void *) this);
auto outbuf = (ShakeInfo *) buf;
auto *outbuf = (ShakeInfo *) buf;
memory->destroy(proclist);
memory->sfree(inbuf);
@ -1509,7 +1509,7 @@ int FixShake::rendezvous_ids(int n, char *inbuf,
int &flag, int *& /*proclist*/, char *& /*outbuf*/,
void *ptr)
{
auto fsptr = (FixShake *) ptr;
auto *fsptr = (FixShake *) ptr;
Memory *memory = fsptr->memory;
tagint *atomIDs;
@ -1518,7 +1518,7 @@ int FixShake::rendezvous_ids(int n, char *inbuf,
memory->create(atomIDs,n,"special:atomIDs");
memory->create(procowner,n,"special:procowner");
auto in = (IDRvous *) inbuf;
auto *in = (IDRvous *) inbuf;
for (int i = 0; i < n; i++) {
atomIDs[i] = in[i].atomID;
@ -1549,7 +1549,7 @@ int FixShake::rendezvous_partners_info(int n, char *inbuf,
{
int i,m;
auto fsptr = (FixShake *) ptr;
auto *fsptr = (FixShake *) ptr;
Atom *atom = fsptr->atom;
Memory *memory = fsptr->memory;
@ -1569,7 +1569,7 @@ int FixShake::rendezvous_partners_info(int n, char *inbuf,
// proclist = owner of atomID in caller decomposition
// outbuf = info about owned atomID = 4 values
auto in = (PartnerInfo *) inbuf;
auto *in = (PartnerInfo *) inbuf;
int *procowner = fsptr->procowner;
memory->create(proclist,n,"shake:proclist");
@ -1604,7 +1604,7 @@ int FixShake::rendezvous_nshake(int n, char *inbuf,
{
int i,m;
auto fsptr = (FixShake *) ptr;
auto *fsptr = (FixShake *) ptr;
Atom *atom = fsptr->atom;
Memory *memory = fsptr->memory;
@ -1624,7 +1624,7 @@ int FixShake::rendezvous_nshake(int n, char *inbuf,
// proclist = owner of atomID in caller decomposition
// outbuf = info about owned atomID
auto in = (NShakeInfo *) inbuf;
auto *in = (NShakeInfo *) inbuf;
int *procowner = fsptr->procowner;
memory->create(proclist,n,"shake:proclist");
@ -1658,7 +1658,7 @@ int FixShake::rendezvous_shake(int n, char *inbuf,
{
int i,m;
auto fsptr = (FixShake *) ptr;
auto *fsptr = (FixShake *) ptr;
Atom *atom = fsptr->atom;
Memory *memory = fsptr->memory;
@ -1678,7 +1678,7 @@ int FixShake::rendezvous_shake(int n, char *inbuf,
// proclist = owner of atomID in caller decomposition
// outbuf = info about owned atomID
auto in = (ShakeInfo *) inbuf;
auto *in = (ShakeInfo *) inbuf;
int *procowner = fsptr->procowner;
memory->create(proclist,n,"shake:proclist");
@ -3159,7 +3159,7 @@ void FixShake::reset_dt()
else dtfsq = update->dt * update->dt * force->ftm2v;
respa = 0;
} else {
auto respa_ptr = dynamic_cast<Respa *>(update->integrate);
auto *respa_ptr = dynamic_cast<Respa *>(update->integrate);
if (!respa_ptr) error->all(FLERR, "Failure to access Respa style {}", update->integrate_style);
respa = 1;
nlevels_respa = respa_ptr->nlevels;

4
src/SHOCK/fix_append_atoms.cpp
View File

@ -272,8 +272,8 @@ int FixAppendAtoms::get_spatial()
else failed = 0;
count++;
}
auto pos = new double[count-2];
auto val = new double[count-2];
auto *pos = new double[count-2];
auto *val = new double[count-2];
for (int loop=0; loop < count-2; loop++) {
pos[loop] = fix->compute_vector(2*loop);
val[loop] = fix->compute_vector(2*loop+1);

4
src/SHOCK/fix_msst.cpp
View File

@ -291,7 +291,7 @@ void FixMSST::init()
// detect if any fix rigid exist so rigid bodies move when box is dilated
rfix.clear();
for (auto &ifix : modify->get_fix_list())
for (const auto &ifix : modify->get_fix_list())
if (ifix->rigid_flag) rfix.push_back(ifix);
// find fix external being used to drive LAMMPS from DFTB+
@ -786,7 +786,7 @@ void FixMSST::write_restart(FILE *fp)
void FixMSST::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
omega[direction] = list[n++];
e0 = list[n++];
v0 = list[n++];

2
src/SHOCK/fix_nphug.cpp
View File

@ -398,7 +398,7 @@ int FixNPHug::size_restart_global()
void FixNPHug::restart(char *buf)
{
int n = 0;
auto list = (double *) buf;
auto *list = (double *) buf;
e0 = list[n++];
v0 = list[n++];
p0 = list[n++];

2
src/SPIN/neb_spin.cpp
View File

@ -422,7 +422,7 @@ void NEBSpin::readfile(char *file, int flag)
error->all(FLERR,"Incorrectly formatted NEB file");
}
auto buffer = new char[CHUNK*MAXLINE];
auto *buffer = new char[CHUNK*MAXLINE];
double fraction = ireplica/(nreplica-1.0);
double **x = atom->x;
double **sp = atom->sp;

2
src/SRD/fix_srd.cpp
View File

@ -395,7 +395,7 @@ void FixSRD::init()
if (fixes[i]->box_change & BOX_CHANGE_SHAPE) change_shape = 1;
if (strcmp(fixes[i]->style, "deform") == 0) {
deformflag = 1;
auto deform = dynamic_cast<FixDeform *>(modify->fix[i]);
auto *deform = dynamic_cast<FixDeform *>(modify->fix[i]);
if ((deform->box_change & BOX_CHANGE_SHAPE) && deform->remapflag != Domain::V_REMAP)
error->all(FLERR, "Using fix srd with inconsistent fix deform remap option");
}

4
src/UEF/fix_nh_uef.cpp
View File

@ -228,7 +228,7 @@ void FixNHUef::init()
// find conflict with fix/deform or other box chaging fixes
for (auto &ifix : modify->get_fix_list()) {
for (const auto &ifix : modify->get_fix_list()) {
if (strcmp(ifix->id, id) != 0)
if ((ifix->box_change & BOX_CHANGE_SHAPE) != 0)
error->all(FLERR,"Can't use another fix which changes box shape with fix {}", style);
@ -710,7 +710,7 @@ void FixNHUef::restart(char *buf)
{
int n = size_restart_global();
FixNH::restart(buf);
auto list = (double *) buf;
auto *list = (double *) buf;
strain[0] = list[n-2];
strain[1] = list[n-1];
uefbox->set_strain(strain[0],strain[1]);