ICODE-ADC/lammps
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make code valgrind clean

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This commit is contained in:
Axel Kohlmeyer
2020-09-21 01:55:07 -04:00
parent 486131f4c5
commit 0a11cc5eb9
1 changed files with 6 additions and 11 deletions
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17
src/USER-PTM/compute_ptm_atom.cpp
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@ -304,21 +304,17 @@ void ComputePTMAtom::compute_peratom() {
double scale, rmsd, interatomic_distance;
double q[4];
bool standard_orientations = false;
rmsd = INFINITY;
interatomic_distance = q[0] = q[1] = q[2] = q[3] = 0.0;
ptm_index(local_handle, i, get_neighbours, (void*)&nbrlist,
input_flags, standard_orientations,
&type, &alloy_type, &scale, &rmsd, q,
nullptr, nullptr, nullptr, nullptr, &interatomic_distance, nullptr, nullptr);
if (rmsd > rmsd_threshold) {
type = PTM_MATCH_NONE;
}
// printf("%d type=%d rmsd=%f\n", i, type, rmsd);
if (type == PTM_MATCH_NONE) {
type = PTM_LAMMPS_OTHER;
rmsd = INFINITY;
}
if (rmsd > rmsd_threshold) type = PTM_MATCH_NONE;
if (type == PTM_MATCH_NONE) type = PTM_LAMMPS_OTHER;
output[i][0] = type;
output[i][1] = rmsd;
@ -329,7 +325,6 @@ void ComputePTMAtom::compute_peratom() {
output[i][6] = q[3];
}
// printf("finished ptm analysis\n");
ptm_uninitialize_local(local_handle);
}