| # | Line 832 | Line 832 | void SimSetup::gatherInfo(void){ | |
|---|---|---|
| 832 | } | |
| 833 | } | |
| 834 | ||
| 835 | – | |
| 835 | for (i=0; i < nInfo; i++) { | |
| 836 | ||
| 837 | // check for the temperature set flag | |
| # | Line 852 | Line 851 | void SimSetup::gatherInfo(void){ | |
| 851 | info[i].thermIntLambda = globals->getThermIntLambda(); | |
| 852 | info[i].thermIntK = globals->getThermIntK(); | |
| 853 | ||
| 854 | < | Restraints *myRestraint = new Restraints(tot_nmol, info[i].thermIntLambda, info[i].thermIntK); |
| 854 | > | Restraints *myRestraint = new Restraints(info[i].thermIntLambda, info[i].thermIntK); |
| 855 | info[i].restraint = myRestraint; | |
| 856 | } | |
| 857 | else { | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |