edu.duke.cs.osprey/edu.duke.cs.osprey.gui.forcefield/ForcefieldCalculator

ForcefieldCalculator

object ForcefieldCalculator
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Types

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class MolInfo(moli: Int, mol: Molecule, atoms: Iterable<Atom>, atomIndex: AtomIndex, atomsParams: ForcefieldParams.AtomsParams) : AtomPairer.MolInfo
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Functions

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fun calc(atomPairsParams: ForcefieldParams.AtomPairsParams, infos: List<ForcefieldCalculator.MolInfo>, unconnectedDistance: Int? = null): Double
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Calculate the forcefield energy of the selected atoms.