Commit db13dff4 authored by Jacob Gissinger's avatar Jacob Gissinger
Browse files

minor efficiency correction

parent 18320ded

src/USER-REACTION/fix_bond_react.cpp

+3 −4
Original line number Diff line number Diff line
@@ -1929,11 +1929,10 @@ void FixBondReact::get_IDcoords(int mode, int myID, double *center) 
      if (onemol->fragmentmask[myID][i]) {

        if (iref == -1)

          iref = atom->map(glove[i][1]);

        for (int j = 0; j < 3; j++) {

        iatom = atom->map(glove[i][1]);

        iatom = domain->closest_image(iref,iatom);

        for (int j = 0; j < 3; j++)

          center[j] += x[iatom][j];

        }

        nfragatoms++;

      }

    }

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