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

AtomPairer

object AtomPairer
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Types

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open class MolInfo(moli: Int, mol: Molecule, atoms: Iterable<Atom>, atomIndex: AtomIndex)
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Metadata about a molecule to use in the atom pairing.

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open class MolPairInfo(mol1: AtomPairer.MolInfo, mol2: AtomPairer.MolInfo)
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Functions

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fun molPairs(infos: List<AtomPairer.MolInfo>): List<AtomPairer.MolPairInfo>
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get all unique pairs of molecules

fun molPairs(infos1: List<AtomPairer.MolInfo>, infos2: List<AtomPairer.MolInfo>): List<AtomPairer.MolPairInfo>
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get all unique pairs of molecules, the atoms of infos1 and infos2 must not overlap