| # | Line 900 | Line 900 | namespace OpenMD { | |
|---|---|---|
| 900 | interactionMan_->doSelfCorrection(sdat); | |
| 901 | } | |
| 902 | } | |
| 903 | + | |
| 904 | + | // collects single-atom information |
| 905 | + | fDecomp_->collectSelfData(); |
| 906 | + | |
| 907 | + | longRangePotential = *(fDecomp_->getEmbeddingPotential()) + |
| 908 | + | *(fDecomp_->getPairwisePotential()); |
| 909 | ||
| 910 | + | curSnapshot->setLongRangePotential(longRangePotential); |
| 911 | + | |
| 912 | // collects single-atom information | |
| 913 | fDecomp_->collectSelfData(); | |
| 914 | ||
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