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 |