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replaced manual allocation with std::vector

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This commit is contained in:
pmla
2019-02-17 23:17:37 -05:00
parent d5fd423496
commit f0a410aa96
1 changed files with 6 additions and 9 deletions
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15
src/USER-PTM/compute_ptm_atom.cpp
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@ -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;
}