RotamerPairEntry swappedCopy() { RotamerPairEntry re = new RotamerPairEntry(pos2, r2.copy(), pos1, r1.copy()); re.setMinE(minE()); // re.setMaxE(maxE(false)); re.setPruned(isPruned()); // re.setPrunedIsSteric(prunedIsSteric()); return re; }
// This doesn't create a valid energy so we make it infinity to make sure it is reset RotamerPairEntry combine(RotamerEntry re, int posToMerge) { RotamerPairEntry retRE = this.copy(); SuperRotamer r1ToMerge = null; SuperRotamer r2ToMerge = null; if (posToMerge == 1) { r1ToMerge = retRE.r1; r2ToMerge = re.r; } else if (posToMerge == 2) { r1ToMerge = retRE.r2; r2ToMerge = re.r; } r1ToMerge.combine(r2ToMerge); retRE.setMinE(Double.NEGATIVE_INFINITY); // retRE.setMaxE(retRE.maxE(false) + re.maxE(false)); retRE.setPruned(isPruned()); // retRE.setPrunedIsSteric(prunedIsSteric() || re.prunedIsSteric()); return retRE; }