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  • Studer Gabriel's avatar
    81485e55
    Properly handle keep_sidechains flag in case of disulfid bonds · 81485e55
    Studer Gabriel authored 
    The ResolveCysteins function is used to optimize the disulfid bond
network. The function uses RotamerGroupPtr as input.
To allow fixed cysteins also being part of the optimization,
the rotamer groups get newly constructed containing only one
rotamer with the same SG position as in the input structure.
    81485e55
    History
    Properly handle keep_sidechains flag in case of disulfid bonds
    Studer Gabriel authored 
    The ResolveCysteins function is used to optimize the disulfid bond
network. The function uses RotamerGroupPtr as input.
To allow fixed cysteins also being part of the optimization,
the rotamer groups get newly constructed containing only one
rotamer with the same SG position as in the input structure.