randnpos: reduce overzealous pointer usage (72bbabce) · Commits · 郑智淋 / lammps

src/create_atoms.cpp

+7 −6

Original line number	Diff line number	Diff line
		@@ -839,10 +839,10 @@ void CreateAtoms::lattice_mask()
		{
		int i,j,temp,irand,nboxme;
		if (nprocs > 1) {
		int *allnlattpts = new int[nprocs]();
		int *allnboxmes = new int[nprocs]();
		int allnlattpts[nprocs];
		int allnboxmes[nprocs];

		MPI_Allgather(&nlattpts, 1, MPI_INT, allnlattpts, 1, MPI_INT, world);
		MPI_Allgather(&nlattpts, 1, MPI_INT, &allnlattpts, 1, MPI_INT, world);

		if (me == 0) {
		int total_lattpts = 0;
		@@ -868,13 +868,14 @@ void CreateAtoms::lattice_mask()
		allNmask[irand] = temp;
		}

		for (i = 0; i < nprocs; i++)
		allnboxmes[i] = 0;

		for (i = 0; i < randnpos; i++)
		allnboxmes[allNmask[i]]++;
		}

		MPI_Scatter(allnboxmes, 1, MPI_INT, &nboxme, 1, MPI_INT, 0, world);
		delete [] allnlattpts;
		delete [] allnboxmes;
		MPI_Scatter(&allnboxmes, 1, MPI_INT, &nboxme, 1, MPI_INT, 0, world);
		} else {
		if (randnpos > nlattpts)
		error->one(FLERR,"Attempting to insert more particles than available lattice points");

+3 −3

Original line number	Diff line number	Diff line
		@@ -40,6 +40,9 @@ class CreateAtoms : protected Pointers {
		char vstr,xstr,ystr,zstr;
		char xstr_copy,ystr_copy,*zstr_copy;

		int nlattpts,randnpos,randnflag;
		int *Nmask; // used to insert N number of particles on lattice

		class Molecule *onemol;
		class RanMars *ranmol;
		class RanMars *ranbox;
		@@ -52,9 +55,6 @@ class CreateAtoms : protected Pointers {
		void add_lattice();
		void lattice_mask();
		void add_molecule(double , double = NULL);
		int nlattpts; // number of eligible lattice points
		int *Nmask; // used to insert N number of particles on lattice
		int randnpos,randnflag;
		int vartest(double *); // evaluate a variable with new atom position
		};