| 298 |
|
simnfo->n_torsions = tot_torsions; |
| 299 |
|
simnfo->n_SRI = tot_SRI; |
| 300 |
|
simnfo->n_mol = tot_nmol; |
| 301 |
+ |
|
| 302 |
|
simnfo->molMembershipArray = new int[tot_atoms]; |
| 303 |
|
|
| 304 |
|
#ifdef IS_MPI |
| 348 |
|
} |
| 349 |
|
local_SRI = local_bonds + local_bends + local_torsions; |
| 350 |
|
|
| 350 |
– |
if (worldRank != 0) { |
| 351 |
– |
for (i =0; i < tot_atoms; i++){ |
| 352 |
– |
std::cerr << "i = " << i << " molMembershipArray[i] = " << simnfo->molMembershipArray[i] << "\n"; |
| 353 |
– |
} |
| 354 |
– |
} |
| 355 |
– |
|
| 351 |
|
simnfo->n_atoms = mpiSim->getMyNlocal(); |
| 352 |
|
|
| 353 |
|
if( local_atoms != simnfo->n_atoms ){ |
| 733 |
|
|
| 734 |
|
if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); |
| 735 |
|
|
| 741 |
– |
|
| 742 |
– |
// // make the longe range forces and the integrator |
| 736 |
|
|
| 737 |
< |
// new AllLong( simnfo ); |
| 737 |
> |
// make the integrator |
| 738 |
|
|
| 739 |
|
|
| 740 |
< |
if( !strcmp( force_field, "TraPPE_Ex" ) ){ |
| 740 |
> |
if( !strcmp( ensemble, "TraPPE_Ex" ) ){ |
| 741 |
|
new Symplectic(simnfo, the_ff, the_extendedsystem); |
| 742 |
|
} |
| 743 |
|
else if( !strcmp( force_field, "LJ" ) ){ |
| 744 |
|
new Verlet( *simnfo, the_ff, the_extendedsystem ); |
| 745 |
|
} |
| 746 |
< |
else { |
| 754 |
< |
std::cerr << "I'm a bug.\n"; |
| 755 |
< |
fprintf( stderr, "Ima bug. stderr %s\n", force_field); |
| 756 |
< |
} |
| 746 |
> |
|
| 747 |
|
#ifdef IS_MPI |
| 748 |
|
mpiSim->mpiRefresh(); |
| 749 |
|
#endif |
