modernize
This commit is contained in:
@ -527,7 +527,7 @@ void PairEDIP::allocateGrids(void)
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pre-calculated structures
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pre-calculated structures
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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void PairEDIP::allocatePreLoops(void)
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void PairEDIP::allocatePreLoops()
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{
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{
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int nthreads = comm->nthreads;
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int nthreads = comm->nthreads;
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@ -545,7 +545,7 @@ void PairEDIP::allocatePreLoops(void)
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deallocate grids
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deallocate grids
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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void PairEDIP::deallocateGrids(void)
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void PairEDIP::deallocateGrids()
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{
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{
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memory->destroy(cutoffFunction);
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memory->destroy(cutoffFunction);
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memory->destroy(cutoffFunctionDerived);
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memory->destroy(cutoffFunctionDerived);
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@ -562,7 +562,7 @@ void PairEDIP::deallocateGrids(void)
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deallocate preLoops
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deallocate preLoops
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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void PairEDIP::deallocatePreLoops(void)
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void PairEDIP::deallocatePreLoops()
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{
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{
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memory->destroy(preInvR_ij);
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memory->destroy(preInvR_ij);
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memory->destroy(preExp3B_ij);
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memory->destroy(preExp3B_ij);
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@ -597,7 +597,7 @@ void PairEDIP::settings(int narg, char ** /*arg*/)
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void PairEDIP::initGrids(void)
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void PairEDIP::initGrids()
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{
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{
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int l;
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int l;
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int numGridPointsOneCutoffFunction;
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int numGridPointsOneCutoffFunction;
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@ -506,7 +506,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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void PairTersoffTable::deallocatePreLoops(void)
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void PairTersoffTable::deallocatePreLoops()
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{
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{
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memory->destroy(preGtetaFunction);
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memory->destroy(preGtetaFunction);
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memory->destroy(preGtetaFunctionDerived);
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memory->destroy(preGtetaFunctionDerived);
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@ -514,7 +514,7 @@ void PairTersoffTable::deallocatePreLoops(void)
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memory->destroy(preCutoffFunctionDerived);
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memory->destroy(preCutoffFunctionDerived);
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}
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}
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void PairTersoffTable::allocatePreLoops(void)
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void PairTersoffTable::allocatePreLoops()
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{
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{
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deallocatePreLoops();
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deallocatePreLoops();
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memory->create(preGtetaFunction,leadingDimensionInteractionList,
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memory->create(preGtetaFunction,leadingDimensionInteractionList,
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@ -538,7 +538,7 @@ void PairTersoffTable::deallocateGrids()
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memory->destroy(betaZetaPowerDerived);
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memory->destroy(betaZetaPowerDerived);
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}
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}
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void PairTersoffTable::allocateGrids(void)
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void PairTersoffTable::allocateGrids()
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{
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{
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int i, j, k, l;
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int i, j, k, l;
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@ -68,9 +68,9 @@ enum{MOVEATOM,MOVEMOL}; // movemode
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FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
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FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg),
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Fix(lmp, narg, arg),
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idregion(nullptr), full_flag(0), ngroups(0), groupstrings(nullptr), ngrouptypes(0), grouptypestrings(nullptr),
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idregion(nullptr), full_flag(false), ngroups(0), groupstrings(nullptr), ngrouptypes(0),
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grouptypebits(nullptr), grouptypes(nullptr), local_gas_list(nullptr), molcoords(nullptr), molq(nullptr), molimage(nullptr),
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grouptypestrings(nullptr), grouptypebits(nullptr), grouptypes(nullptr), local_gas_list(nullptr),
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random_equal(nullptr), random_unequal(nullptr),
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molcoords(nullptr), molq(nullptr), molimage(nullptr), random_equal(nullptr), random_unequal(nullptr),
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fixrigid(nullptr), fixshake(nullptr), idrigid(nullptr), idshake(nullptr)
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fixrigid(nullptr), fixshake(nullptr), idrigid(nullptr), idshake(nullptr)
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{
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{
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if (narg < 11) error->all(FLERR,"Illegal fix gcmc command");
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if (narg < 11) error->all(FLERR,"Illegal fix gcmc command");
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@ -59,9 +59,8 @@ enum{EXCHATOM,EXCHMOL}; // exchmode
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FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
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FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg),
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Fix(lmp, narg, arg),
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idregion(nullptr), full_flag(0),
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idregion(nullptr), full_flag(false), local_gas_list(nullptr), molcoords(nullptr),
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local_gas_list(nullptr), molcoords(nullptr), molq(nullptr), molimage(nullptr),
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molq(nullptr), molimage(nullptr), random_equal(nullptr)
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random_equal(nullptr)
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{
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{
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if (narg < 8) error->all(FLERR,"Illegal fix widom command");
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if (narg < 8) error->all(FLERR,"Illegal fix widom command");
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@ -75,7 +75,7 @@ negotiate an appropriate license for such distribution."
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#include <sys/file.h>
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#include <sys/file.h>
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#endif
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#endif
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#include <errno.h>
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#include <cerrno>
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using namespace LAMMPS_NS;
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using namespace LAMMPS_NS;
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using namespace FixConst;
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using namespace FixConst;
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@ -12,6 +12,7 @@
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------------------------------------------------------------------------- */
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------------------------------------------------------------------------- */
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#include "fix_pair_tracker.h"
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#include "fix_pair_tracker.h"
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#include "atom.h"
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#include "atom.h"
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#include "atom_vec.h"
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#include "atom_vec.h"
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#include "error.h"
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#include "error.h"
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@ -21,7 +22,7 @@
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#include "tokenizer.h"
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#include "tokenizer.h"
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#include "update.h"
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#include "update.h"
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#include <string.h>
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#include <cstring>
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using namespace LAMMPS_NS;
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using namespace LAMMPS_NS;
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using namespace FixConst;
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using namespace FixConst;
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@ -31,7 +32,7 @@ using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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FixPairTracker::FixPairTracker(LAMMPS *lmp, int narg, char **arg) :
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FixPairTracker::FixPairTracker(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg), nvalues(0), vector(NULL), array(NULL), pack_choice(NULL)
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Fix(lmp, narg, arg), nvalues(0), vector(nullptr), array(nullptr), pack_choice(nullptr)
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{
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{
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if (narg < 3) error->all(FLERR, "Illegal fix pair/tracker command");
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if (narg < 3) error->all(FLERR, "Illegal fix pair/tracker command");
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local_flag = 1;
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local_flag = 1;
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@ -140,8 +141,8 @@ FixPairTracker::FixPairTracker(LAMMPS *lmp, int narg, char **arg) :
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nmax = 0;
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nmax = 0;
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ncount = 0;
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ncount = 0;
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vector = NULL;
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vector = nullptr;
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array = NULL;
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array = nullptr;
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}
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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@ -46,7 +46,7 @@
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#include "variable.h"
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#include "variable.h"
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#include <cstring>
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#include <cstring>
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#include <errno.h>
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#include <cerrno>
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#include <cctype>
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#include <cctype>
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#include <sys/stat.h>
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#include <sys/stat.h>
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#include <unistd.h>
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#include <unistd.h>
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