Commit ab90493e authored by Jacob Gissinger's avatar Jacob Gissinger
Browse files

bond/react: RMSD, remove debugging statements

parent 5c0edeb6
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+0 −2
Original line number Diff line number Diff line
@@ -1865,7 +1865,6 @@ int FixBondReact::check_constraints()
        double **xmobile; // coordinates for the "mobile" molecule
        int ifragment = constraints[i][3];
        if (ifragment >= 0) {
          printf("made it\n" );
          for (int j = 0; j < onemol->natoms; j++)
            if (onemol->fragmentmask[ifragment][j]) n2superpose++;
          memory->create(xfrozen,n2superpose,3,"bond/react:xfrozen");
@@ -1893,7 +1892,6 @@ int FixBondReact::check_constraints()
        }
        Superpose3D<double, double **> superposer(n2superpose);
        double rmsd = superposer.Superpose(xfrozen, xmobile);
        printf("rmsd %g %d\n", rmsd,n2superpose);
        if (rmsd > constraints[i][2]) return 0;
        memory->destroy(xfrozen);
        memory->destroy(xmobile);