| # | Line 783 | Line 783 | void SimSetup::makeMolecules( void ){ | |
|---|---|---|
| 783 | theBonds[j].a = currentBond->getA() + atomOffset; | |
| 784 | theBonds[j].b = currentBond->getB() + atomOffset; | |
| 785 | ||
| 786 | < | exI = theBonds[i].a; |
| 787 | < | exJ = theBonds[i].b; |
| 786 | > | exI = theBonds[j].a; |
| 787 | > | exJ = theBonds[j].b; |
| 788 | ||
| 789 | // exclude_I must always be the smaller of the pair | |
| 790 | if( exI > exJ ){ | |
| # | Line 800 | Line 800 | void SimSetup::makeMolecules( void ){ | |
| 800 | ||
| 801 | the_excludes[j+excludeOffset]->setPair( exI, exJ ); | |
| 802 | #else // isn't MPI | |
| 803 | + | |
| 804 | the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); | |
| 805 | #endif //is_mpi | |
| 806 | } | |
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| + | Added lines |
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