fix bug when allocating and freeing newly added data structures (1fd956a6) · Commits · 郑智淋 / lammps

src/molecule.cpp

+7 −4

Original line number	Diff line number	Diff line
		@@ -1569,10 +1569,12 @@ void Molecule::allocate()
		if (xflag) memory->create(x,natoms,3,"molecule:x");
		if (typeflag) memory->create(type,natoms,"molecule:type");
		if (moleculeflag) memory->create(molecule,natoms,"molecule:molecule");
		if (fragmentflag) fragmentnames = new char*[nfragments];
		if (fragmentflag) memory->create(fragmentmask,nfragments,natoms,"molecule:fragmentmask");
		if (fragmentflag) {
		fragmentnames = new char*[nfragments];
		memory->create(fragmentmask,nfragments,natoms,"molecule:fragmentmask");
		for (int i = 0; i < nfragments; i++)
		for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
		}
		if (qflag) memory->create(q,natoms,"molecule:q");
		if (radiusflag) memory->create(radius,natoms,"molecule:radius");
		if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");
		@@ -1665,6 +1667,7 @@ void Molecule::deallocate()
		memory->destroy(radius);
		memory->destroy(rmass);

		memory->destroy(molecule);
		memory->destroy(fragmentmask);
		if (fragmentflag) {
		for (int i = 0; i < nfragments; i++) delete [] fragmentnames[i];