dead code removal
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@ -593,7 +593,6 @@ void FixPAFI::initial_integrate(int /*vflag*/)
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if (rmass) {
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if (rmass) {
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for (int i = 0; i < nlocal; i++)
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (mask[i] & groupbit) {
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dtfm = dtf / rmass[i];
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v[i][0] = 0.;
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v[i][0] = 0.;
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v[i][1] = 0.;
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v[i][1] = 0.;
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v[i][2] = 0.;
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v[i][2] = 0.;
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@ -604,7 +603,6 @@ void FixPAFI::initial_integrate(int /*vflag*/)
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} else {
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} else {
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for (int i = 0; i < nlocal; i++)
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if (mask[i] & groupbit) {
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dtfm = dtf / mass[type[i]];
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v[i][0] = 0.;
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v[i][0] = 0.;
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v[i][1] = 0.;
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v[i][1] = 0.;
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v[i][2] = 0.;
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v[i][2] = 0.;
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@ -220,7 +220,7 @@ int ComputeAngleLocal::compute_angles(int flag)
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Angle *angle = force->angle;
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Angle *angle = force->angle;
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m = n = 0;
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m = 0;
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for (atom2 = 0; atom2 < nlocal; atom2++) {
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for (atom2 = 0; atom2 < nlocal; atom2++) {
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if (!(mask[atom2] & groupbit)) continue;
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if (!(mask[atom2] & groupbit)) continue;
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@ -292,7 +292,7 @@ int ComputeAngleLocal::compute_angles(int flag)
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if (tstr) input->variable->internal_set(tvar,theta);
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if (tstr) input->variable->internal_set(tvar,theta);
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}
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}
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for (n = 0; n < nvalues; n++) {
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for (int n = 0; n < nvalues; n++) {
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switch (bstyle[n]) {
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switch (bstyle[n]) {
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case THETA:
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case THETA:
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ptr[n] = 180.0*theta/MY_PI;
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ptr[n] = 180.0*theta/MY_PI;
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@ -299,8 +299,7 @@ int ComputeBondLocal::compute_bonds(int flag)
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rsq = dx*dx + dy*dy + dz*dz;
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rsq = dx*dx + dy*dy + dz*dz;
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if (btype == 0) {
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if (btype == 0) {
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engpot = fbond = 0.0;
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fbond = 0.0;
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engvib = engrot = engtrans = omegasq = vvib = 0.0;
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} else {
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} else {
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if (singleflag) engpot = bond->single(btype,rsq,atom1,atom2,fbond);
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if (singleflag) engpot = bond->single(btype,rsq,atom1,atom2,fbond);
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@ -779,10 +779,8 @@ void FixMove::initial_integrate(int /*vflag*/)
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if (vxvarstyle == EQUAL) v[i][0] = vx;
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if (vxvarstyle == EQUAL) v[i][0] = vx;
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else v[i][0] = velocity[i][0];
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else v[i][0] = velocity[i][0];
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if (rmass) {
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if (rmass) {
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dtfm = dtf / rmass[i];
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x[i][0] += dtv * v[i][0];
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x[i][0] += dtv * v[i][0];
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} else {
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} else {
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dtfm = dtf / mass[type[i]];
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x[i][0] += dtv * v[i][0];
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x[i][0] += dtv * v[i][0];
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}
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}
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} else {
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} else {
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@ -809,10 +807,8 @@ void FixMove::initial_integrate(int /*vflag*/)
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if (vyvarstyle == EQUAL) v[i][1] = vy;
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if (vyvarstyle == EQUAL) v[i][1] = vy;
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else v[i][1] = velocity[i][1];
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else v[i][1] = velocity[i][1];
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if (rmass) {
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if (rmass) {
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dtfm = dtf / rmass[i];
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x[i][1] += dtv * v[i][1];
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x[i][1] += dtv * v[i][1];
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} else {
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} else {
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dtfm = dtf / mass[type[i]];
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x[i][1] += dtv * v[i][1];
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x[i][1] += dtv * v[i][1];
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}
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}
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} else {
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} else {
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@ -839,10 +835,8 @@ void FixMove::initial_integrate(int /*vflag*/)
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if (vzvarstyle == EQUAL) v[i][2] = vz;
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if (vzvarstyle == EQUAL) v[i][2] = vz;
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else v[i][2] = velocity[i][2];
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else v[i][2] = velocity[i][2];
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if (rmass) {
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if (rmass) {
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dtfm = dtf / rmass[i];
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x[i][2] += dtv * v[i][2];
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x[i][2] += dtv * v[i][2];
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} else {
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} else {
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dtfm = dtf / mass[type[i]];
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x[i][2] += dtv * v[i][2];
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x[i][2] += dtv * v[i][2];
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}
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}
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} else {
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} else {
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@ -506,7 +506,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
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else if (strcmp(arg[inflag], "none") == 0) infile = stdin;
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else if (strcmp(arg[inflag], "none") == 0) infile = stdin;
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else infile = fopen(arg[inflag],"r");
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else infile = fopen(arg[inflag],"r");
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if (infile == nullptr)
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if (infile == nullptr)
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error->one(FLERR,"Cannot open input script {}: {}",arg[inflag], utils::getsyserror());
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error->one(FLERR,"Cannot open input script {}: {}", arg[inflag], utils::getsyserror());
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}
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}
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if ((universe->me == 0) && !helpflag)
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if ((universe->me == 0) && !helpflag)
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@ -959,20 +959,19 @@ double Min::fnorm_max()
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double Min::total_torque()
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double Min::total_torque()
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{
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{
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double fmsq,ftotsqone,ftotsqall;
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double ftotsqone,ftotsqall;
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int nlocal = atom->nlocal;
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int nlocal = atom->nlocal;
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double hbar = force->hplanck/MY_2PI;
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double hbar = force->hplanck/MY_2PI;
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double tx,ty,tz;
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double tx,ty,tz;
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double **sp = atom->sp;
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double **sp = atom->sp;
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double **fm = atom->fm;
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double **fm = atom->fm;
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fmsq = ftotsqone = ftotsqall = 0.0;
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ftotsqone = ftotsqall = 0.0;
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for (int i = 0; i < nlocal; i++) {
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for (int i = 0; i < nlocal; i++) {
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tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
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tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
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ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
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ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
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tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
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tz = fm[i][0]*sp[i][1] - fm[i][1]*sp[i][0];
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fmsq = tx*tx + ty*ty + tz*tz;
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ftotsqone += tx*tx + ty*ty + tz*tz;
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ftotsqone += fmsq;
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}
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}
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// summing all fmsqtot on this replica
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// summing all fmsqtot on this replica
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@ -1030,7 +1029,7 @@ double Min::max_torque()
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double **sp = atom->sp;
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double **sp = atom->sp;
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double **fm = atom->fm;
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double **fm = atom->fm;
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fmsq = fmaxsqone = fmaxsqall = 0.0;
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fmaxsqone = fmaxsqall = 0.0;
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for (int i = 0; i < nlocal; i++) {
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for (int i = 0; i < nlocal; i++) {
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tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
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tx = fm[i][1]*sp[i][2] - fm[i][2]*sp[i][1];
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ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
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ty = fm[i][2]*sp[i][0] - fm[i][0]*sp[i][2];
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