add comment of something to check
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@ -600,6 +600,10 @@ for atom2 in id:
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# additional loop over bonds of atom3
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# avoid double counting the reverse dihedral by use of ddict dictionary
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# NOTE: could just avoid double count by "if atom1 < atom4" as in bond, angle ?
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# gives different list, but is it still identical ?
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# would have to check 2 data files, write comparison Py script
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id = xyz.id
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type = xyz.type
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bonds = xyz.bonds
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