edu.duke.cs.osprey/edu.duke.cs.osprey.gui.compiler/MolNetCharges

MolNetCharges

class MolNetCharges(mol: Molecule)
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Net charges for a single molecule and its conformations.

Constructors

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fun MolNetCharges(mol: Molecule)
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Functions

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operator fun get(pos: DesignPosition, frag: ConfLib.Fragment): Int?
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fun getOrThrow(pos: DesignPosition, frag: ConfLib.Fragment): Int
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operator fun set(pos: DesignPosition, frag: ConfLib.Fragment, charge: Int?)
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Properties

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val mol: Molecule
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var netCharge: Int? = null
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The net charge of the unmodified molecule

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val netChargeOrThrow: Int
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