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

NetCharges

class NetCharges
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A place to store net charges for molecules and their conformations. Net charges are needed by Antechamber/Sqm to compute partial charges for atoms.

Constructors

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fun NetCharges(mols: List<Pair<MoleculeType, Molecule>>)
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fun NetCharges()
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Types

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object Companion
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Functions

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operator fun get(mol: Molecule?, moltype: MoleculeType? = null): MolNetCharges?
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