| # | Line 132 | Line 132 | namespace OpenMD { | |
|---|---|---|
| 132 | Mat3x3d* eFrame; /**< pointer to electrostatic frame for atom */ | |
| 133 | RealType* skippedCharge;/**< charge skipped in pairwise interaction loop */ | |
| 134 | potVec* pot; /**< total potential */ | |
| 135 | + | potVec* excludedPot; /**< potential energy excluded from the overall calculation */ |
| 136 | bool doParticlePot; /**< should we bother with the particle pot? */ | |
| 137 | RealType* particlePot; /**< contribution to potential from this particle */ | |
| 138 | Vector3d* t; /**< pointer to resultant torque on atom */ | |
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