Hi guys : Does anybody know a simple biojava way to calculate an average
structure, or alternatively, find the lowest energy structure from an nmr
structure with multiple models ?
Im doing it using a set of nested for loops... I thought maybe there might
be support in the api.
for(Group g1 : c.getAtomGroups())
for(Atom a1 : g1.getAtoms())
{
float xAvg,yAvg,zAvg;
for(int i = 0 ; i < s.nrModels(); i++)
{
///etc....
}
}
--
Jay Vyas
MMSB/UCHC
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