need to move destruction of base per-atom properties back to atom.cpp so we... (516a3179) · Commits · 郑智淋 / lammps

src/atom.cpp

+8 −0

Original line number	Diff line number	Diff line
		@@ -243,6 +243,14 @@ Atom::~Atom()
		memory->destroy(next);
		memory->destroy(permute);

		memory->destroy(tag);
		memory->destroy(type);
		memory->destroy(mask);
		memory->destroy(image);
		memory->destroy(x);
		memory->destroy(v);
		memory->destroy(f);

		// delete peratom data struct

		for (int i = 0; i < nperatom; i++)

src/atom_vec.cpp

+43 −54

Original line number	Diff line number	Diff line
		@@ -33,8 +33,6 @@ using namespace MathConst;
		#define DELTA 16384
		#define DELTA_BONUS 8192

		int AtomVec::num_atom_vecs = 0;

		/* ---------------------------------------------------------------------- */

		AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
		@@ -52,11 +50,14 @@ AtomVec::AtomVec(LAMMPS *lmp) : Pointers(lmp)
		kokkosable = 0;

		nargcopy = 0;
		argcopy = NULL;
		argcopy = nullptr;

		threads = NULL;
		tag = nullptr;
		type = mask = nullptr;
		image = nullptr;
		x = v = f = nullptr;

		++num_atom_vecs;
		threads = nullptr;

		// peratom variables auto-included in corresponding child style fields string
		// these fields cannot be specified in the fields string
		@@ -97,20 +98,9 @@ AtomVec::~AtomVec()
		int datatype,cols;
		void *pdata;

		--num_atom_vecs;

		for (int i = 0; i < nargcopy; i++) delete [] argcopy[i];
		delete [] argcopy;

		if (num_atom_vecs == 0) {
		memory->destroy(atom->tag);
		memory->destroy(atom->type);
		memory->destroy(atom->mask);
		memory->destroy(atom->image);
		memory->destroy(atom->x);
		memory->destroy(atom->v);
		memory->destroy(atom->f);

		for (int i = 0; i < ngrow; i++) {
		pdata = mgrow.pdata[i];
		datatype = mgrow.datatype[i];
		@@ -141,7 +131,6 @@ AtomVec::~AtomVec()
		}
		}
		}
		}

		destroy_method(&mgrow);
		destroy_method(&mcopy);
		@@ -194,7 +183,7 @@ void AtomVec::init()
		deform_groupbit = domain->deform_groupbit;
		h_rate = domain->h_rate;

		if (lmp->kokkos != NULL && !kokkosable)
		if (lmp->kokkos != nullptr && !kokkosable)
		error->all(FLERR,"KOKKOS package requires a kokkos enabled atom_style");
		}

		@@ -2492,8 +2481,8 @@ void AtomVec::setup_fields()

		int AtomVec::process_fields(char str, const char default_str, Method *method)
		{
		if (str == NULL) {
		method->index = NULL;
		if (str == nullptr) {
		method->index = nullptr;
		return 0;
		}

		@@ -2572,13 +2561,13 @@ void AtomVec::create_method(int nfield, Method *method)

		void AtomVec::init_method(Method *method)
		{
		method->pdata = NULL;
		method->datatype = NULL;
		method->cols = NULL;
		method->maxcols = NULL;
		method->collength = NULL;
		method->plength = NULL;
		method->index = NULL;
		method->pdata = nullptr;
		method->datatype = nullptr;
		method->cols = nullptr;
		method->maxcols = nullptr;
		method->collength = nullptr;
		method->plength = nullptr;
		method->index = nullptr;
		}

		/* ----------------------------------------------------------------------

src/atom_vec.h

+0 −4

Original line number	Diff line number	Diff line
		@@ -209,10 +209,6 @@ class AtomVec : protected Pointers {

		bool *threads;

		// counter for atom vec instances

		static int num_atom_vecs;

		// local methods

		void grow_nmax();

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