# | Line 328 | Line 328 | void SimSetup::createSim( void ){ | |
---|---|---|
328 | ||
329 | for( j=0; j<components_nmol[i]; j++ ){ | |
330 | ||
331 | < | if( mol2proc[j] == worldRank ){ |
331 | > | if( mol2proc[allMol] == worldRank ){ |
332 | ||
333 | local_atoms += comp_stamps[i]->getNAtoms(); | |
334 | local_bonds += comp_stamps[i]->getNBonds(); | |
# | Line 485 | Line 485 | void SimSetup::createSim( void ){ | |
485 | ||
486 | makeMolecules(); | |
487 | simnfo->identArray = new int[simnfo->n_atoms]; | |
488 | + | simnfo->molMembershipArray = new int[simnfo->n_atoms]; |
489 | for(i=0; i<simnfo->n_atoms; i++){ | |
490 | simnfo->identArray[i] = the_atoms[i]->getIdent(); | |
491 | + | } |
492 | + | for(i=0; i< simnfo->n_mol; i++) { |
493 | + | the_molecules[i].atomicRollCall(simnfo->molMembershipArray); |
494 | } | |
495 | ||
496 | if (the_globals->getUseRF() ) { | |
# | Line 728 | Line 732 | void SimSetup::createSim( void ){ | |
732 | ||
733 | if( !strcmp( force_field, "TraPPE_Ex" ) ){ | |
734 | new Symplectic(simnfo, the_ff, the_extendedsystem); | |
731 | – | std::cerr << "called new Symplecic\n"; |
732 | – | fprintf( stderr, "called new Symplectic. stderr\n" ); |
735 | } | |
736 | else if( !strcmp( force_field, "LJ" ) ){ | |
737 | new Verlet( *simnfo, the_ff, the_extendedsystem ); | |
736 | – | std::cerr << "called new Verlet\n"; |
737 | – | fprintf( stderr, "called new Verlet. stderr\n" ); |
738 | } | |
739 | else { | |
740 | std::cerr << "I'm a bug.\n"; |
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