| # | Line 50 | Line 50 | namespace oopse { | |
|---|---|---|
| 50 | namespace oopse { | |
| 51 | ||
| 52 | struct AtomInfo { | |
| 53 | + | AtomInfo() : hasCharge(false), hasVector(false) {} |
| 54 | + | |
| 55 | std::string atomTypeName; | |
| 56 | Vector3d pos; | |
| 57 | Vector3d dipole; | |
| 58 | + | RealType charge; |
| 59 | + | bool hasCharge; |
| 60 | + | bool hasVector; |
| 61 | }; | |
| 62 | ||
| 63 | class AtomData : public GenericData{ | |
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