| # | Line 12 | Line 12 | class SimInfo{ (public) | |
|---|---|---|
| 12 | ||
| 13 | public: | |
| 14 | ||
| 15 | < | SimInfo(){} |
| 15 | > | SimInfo(); |
| 16 | ~SimInfo(){} | |
| 17 | ||
| 18 | int n_atoms; // the number of atoms | |
| # | Line 38 | Line 38 | class SimInfo{ (public) | |
| 38 | SRI **sr_interactions;// the array of short range force objects | |
| 39 | LRI *longRange; // the long range force object | |
| 40 | ||
| 41 | + | double lrPot; // the potential energy from the long range calculations. |
| 42 | + | |
| 43 | double box_x, box_y, box_z; // the periodic boundry conditions | |
| 44 | double rList, rCut; // variables for the neighborlist | |
| 45 | ||
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