ConfInfo

data class ConfInfo(id: String, type: String, atoms: List<CompiledConfSpace.AtomInfo>, motions: List<CompiledConfSpace.MotionInfo>, fragIndex: Int, internalEnergies: List<Double>)

Properties

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val atoms: List<CompiledConfSpace.AtomInfo>
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val fragIndex: Int

to index into the atom pairs

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val id: String
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val internalEnergies: List<Double>

in the same order as the forcefields

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val motions: List<CompiledConfSpace.MotionInfo>
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val type: String