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/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/
H A DMoleculeData.cpp1942 std::vector<CPoint3D> fragCenters; in CreateFMOFragmentation() local
1943 fragCenters.reserve(NextId); in CreateFMOFragmentation()
1945 fragCenters.push_back(CPoint3D(0,0,0)); in CreateFMOFragmentation()
1955 fragCenters[ifrag].x /= (float) atmcount; in CreateFMOFragmentation()
1964 offset.x = fragCenters[ifrag].x-fragCenters[ifrag+1].x; in CreateFMOFragmentation()
1965 offset.y = fragCenters[ifrag].y-fragCenters[ifrag+1].y; in CreateFMOFragmentation()
1966 offset.z = fragCenters[ifrag].z-fragCenters[ifrag+1].z; in CreateFMOFragmentation()
1971 offset.x = fragCenters[ifrag].x-fragCenters[jfrag].x; in CreateFMOFragmentation()
1972 offset.y = fragCenters[ifrag].y-fragCenters[jfrag].y; in CreateFMOFragmentation()
1973 offset.z = fragCenters[ifrag].z-fragCenters[jfrag].z; in CreateFMOFragmentation()
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