Class Charge
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.type.Charge
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public class Charge extends java.lang.Object
The charge class provides static functions for calculating formal and partial charges on a molecule.
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Constructor Summary
Constructors Constructor Description Charge()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static int
degree(MMFFMolecule mol, int atom)
static double[]
getCharges(Tables table, MMFFMolecule mol)
Computes the partial MMFF charges.static double[]
getFormalCharges(MMFFMolecule mol)
Computes the MMFF formal charges for a molecules atoms.
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Method Detail
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getFormalCharges
public static double[] getFormalCharges(MMFFMolecule mol)
Computes the MMFF formal charges for a molecules atoms.- Parameters:
mol
- The molecule to work on.- Returns:
- An array of formal charges indexed on the molecules atom indices.
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getCharges
public static double[] getCharges(Tables table, MMFFMolecule mol)
Computes the partial MMFF charges.- Parameters:
mol
- The molecule to work on.- Returns:
- An array of partial charges, indexed by the atom indices from the molecule 'mol'.
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degree
public static int degree(MMFFMolecule mol, int atom)
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