ICODE-ADC/lammps
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revert non-bond-react changes

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This commit is contained in:
Jacob Gissinger
2022-11-09 17:40:57 -05:00
parent 3b47afa69f
commit f9d07d8932
2 changed files with 0 additions and 11 deletions
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5
src/compute.h
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@ -16,9 +16,6 @@
#include "pointers.h" // IWYU pragma: export
#include <map>
#include <set>
namespace LAMMPS_NS {
class Compute : protected Pointers {
@ -97,8 +94,6 @@ class Compute : protected Pointers {
double dof; // degrees-of-freedom for temperature
std::map<std::set<tagint>, int> atoms2bond; // maps atom pair to index of local bond array
int comm_forward; // size of forward communication (0 if none)
int comm_reverse; // size of reverse communication (0 if none)
int dynamic_group_allow; // 1 if can be used with dynamic group, else 0

6
src/compute_bond_local.cpp
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@ -247,7 +247,6 @@ int ComputeBondLocal::compute_bonds(int flag)
double mvv2e;
double engpot,engtrans,engvib,engrot,fbond;
double *ptr;
std::set<tagint> aset;
double **x = atom->x;
double **v = atom->v;
@ -391,11 +390,6 @@ int ComputeBondLocal::compute_bonds(int flag)
engrot *= mvv2e;
}
// populate map to access per-bond values from atom tags
aset = {tag[atom1], tag[atom2]};
atoms2bond.insert(std::make_pair(aset,m));
if (nvalues == 1) ptr = &vlocal[m];
else ptr = alocal[m];