replaced manual allocation with std::vector (f0a410aa) · Commits · 郑智淋 / lammps

src/USER-PTM/compute_ptm_atom.cpp

+6 −9

Original line number	Diff line number	Diff line
		@@ -20,6 +20,7 @@ under
		#include <cmath>
		#include <cstdlib>
		#include <cstring>
		#include <vector>

		#include "atom.h"
		#include "comm.h"
		@@ -174,7 +175,6 @@ typedef struct {
		double d;
		} ptmnbr_t;


		static bool sorthelper_compare(ptmnbr_t const &a, ptmnbr_t const &b) {
		return a.d < b.d;
		}
		@@ -197,9 +197,8 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index,
		jnum = data->numneigh[central_index];
		}

		ptmnbr_t *nbr_order = new ptmnbr_t[jnum];
		std::vector<ptmnbr_t> nbr_order;

		int count = 0;
		for (int jj = 0; jj < jnum; jj++) {
		int j = jlist[jj];
		j &= NEIGHMASK;
		@@ -211,13 +210,12 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index,
		double dz = pos[2] - x[j][2];
		double rsq = dx * dx + dy * dy + dz * dz;

		nbr_order[count].index = j;
		nbr_order[count].d = rsq;
		count++;
		ptmnbr_t nbr = {j, rsq};
		nbr_order.push_back(nbr);
		}

		std::sort(nbr_order, nbr_order + count, &sorthelper_compare);
		int num_nbrs = std::min(num - 1, count);
		std::sort(nbr_order.begin(), nbr_order.end(), &sorthelper_compare);
		int num_nbrs = std::min(num - 1, (int)nbr_order.size());

		nbr_pos[0][0] = nbr_pos[0][1] = nbr_pos[0][2] = 0;
		nbr_indices[0] = atom_index;
		@@ -233,7 +231,6 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index,
		numbers[jj + 1] = 0;
		}

		delete[] nbr_order;
		return num_nbrs + 1;
		}