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/dports/science/shelxle/shelxle-1.0.1352/
H A Dmolecule.cpp4815 sdmItem.a1=0; in voronoij()
4816 sdmItem.a2=1; in voronoij()
4817 sdmItem.sn=0; in voronoij()
5655 sdmItem.a1=0; in uniqueInCell()
5656 sdmItem.a2=1; in uniqueInCell()
5657 sdmItem.sn=0; in uniqueInCell()
5677 sdmItem.a2=sdmItem.a1=j; in uniqueInCell()
5740 sdmItem.a1=0; in enviSDM()
5853 … ((au[sdmItem.a1].part*au[sdmItem.a2].part==0)||(au[sdmItem.a1].part==au[sdmItem.a2].part))){ in computeSDM()
5858 sdmItem.covalent=(sdmItem.d<dddd); in computeSDM()
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