| # | Line 62 | Line 62 | SimInfo::SimInfo(){ | |
|---|---|---|
| 62 | useReactionField = 0; | |
| 63 | useGB = 0; | |
| 64 | useEAM = 0; | |
| 65 | < | |
| 65 | > | useThermInt = 0; |
| 66 | > | |
| 67 | haveCutoffGroups = false; | |
| 68 | ||
| 69 | excludes = Exclude::Instance(); | |
| # | Line 609 | Line 610 | void getFortranGroupArray(SimInfo* info, vector<double | |
| 610 | }//end for(myCutoffGroup =myMols[i].beginCutoffGroup(iterCutoff)) | |
| 611 | ||
| 612 | }//end for(int i = 0; i < numMol; i++) | |
| 613 | < | |
| 614 | < | ngroup = groupStart.size(); |
| 613 | > | |
| 614 | > | |
| 615 | > | //The last cutoff group need more element to indicate the end of the cutoff |
| 616 | > | groupStart.push_back(curIndex); |
| 617 | > | ngroup = groupStart.size() - 1; |
| 618 | } | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |