C++ compliance and bugfix (c4991778) · Commits · 郑智淋 / lammps

src/create_atoms.cpp

+17 −10

Original line number	Diff line number	Diff line
		@@ -765,10 +765,13 @@ void CreateAtoms::add_lattice()

		int i,j,k,m;

		// one pass for default mode, two passes for insert mode:
		// first pass: count how many particles will be inserted
		// second pass: filter to N number of particles (and insert)
		int maskcntr = 0;
		for (int pass = 0; pass < 2; pass++) {
		int npass = 1;
		if (insertflag) npass = 2;
		for (int pass = 0; pass < npass; pass++) {
		if (pass == 1) lattice_mask();
		for (k = klo; k <= khi; k++)
		for (j = jlo; j <= jhi; j++)
		@@ -804,9 +807,9 @@ void CreateAtoms::add_lattice()
		coord[2] < sublo[2] \|\| coord[2] >= subhi[2]) continue;

		// add the atom or entire molecule to my list of atoms
		if (pass == 0) nlattpts++;
		if (insertflag && pass == 0) nlattpts++;
		else {
		if (Nmask[maskcntr++])
		if (!insertflag \|\| Nmask[maskcntr++] == 1)
		if (mode == ATOM) atom->avec->create_atom(basistype[m],x);
		else add_molecule(x);
		}
		@@ -820,16 +823,17 @@ void CreateAtoms::add_lattice()

		void CreateAtoms::lattice_mask()
		{

		if (ninsert == 0 && insertflag && me == 0)
		if (ninsert == 0 && insertflag && me == 0) {
		error->warning(FLERR,"Specifying an 'insert' value of '0' is equivalent to no 'insert' keyword");
		ninsert = nlattpts;
		}

		if (ninsert > 0) {
		int nboxme;
		if (nprocs > 1) {
		int *allnlattpts = new int[nprocs]();
		int allnboxmes[nprocs];
		int cumsum_lattpts[nprocs];
		int *allnboxmes = new int[nprocs];
		int *cumsum_lattpts = new int[nprocs];
		for (size_t i = 0; i < nprocs; i++)
		allnboxmes[i] = 0;

		@@ -848,7 +852,7 @@ void CreateAtoms::lattice_mask()

		// using proc 0, let's insert N particles onto available lattice points by instead
		// poking [nlattpts - N] holes into the lattice, randomly
		int allNmask[total_lattpts];
		int *allNmask = new int[total_lattpts];
		for (int i = 0; i < total_lattpts; i++)
		allNmask[i] = 1;
		int nholes = total_lattpts - ninsert;
		@@ -880,9 +884,13 @@ void CreateAtoms::lattice_mask()
		}
		allnboxmes[iproc] += allNmask[i];
		}
		delete [] allNmask;
		}
		MPI_Scatter(&allnboxmes, 1, MPI_INT, &nboxme, 1, MPI_INT, 0, world);

		MPI_Scatter(allnboxmes, 1, MPI_INT, &nboxme, 1, MPI_INT, 0, world);
		delete [] allnlattpts;
		delete [] allnboxmes;
		delete [] cumsum_lattpts;
		} else nboxme = ninsert;

		// probably faster to have individual processors 're-choose' their random points
		@@ -910,7 +918,6 @@ void CreateAtoms::lattice_mask()
		}
		}
		}

		}

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

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