Class SoluteType

java.lang.Object
ffx.potential.parameters.BaseType
ffx.potential.parameters.SoluteType
All Implemented Interfaces:
Comparator<String>

@FFXProperty(name="solute", clazz=java.lang.String.class, propertyGroup=PotentialFunctionParameter, description="[integers and 4 reals]\nProvides values for a single implicit solvation parameter.\nThe integer modifier gives the atom type number for which solvation atom size parameters are to be defined.\nThe first three real number modifiers give the values of the atomic diameter in Angstroms,\nfor use in Poisson-Boltzmann (APBS), ddCOSMO and Generalized Kirkwood (GK) calculations, respectively.\nThe final real number is the Sneck scaling factor for implicit solvent interstitial space corrections.\n") public final class SoluteType extends BaseType implements Comparator<String>
The SoluteType class defines one implicit solvent radius.
Since:
1.0
Author:
Michael J. Schnieders
  • Field Details

    • pbDiameter

      public double pbDiameter
      Solute atomic diameter for PB.
    • cosDiameter

      public double cosDiameter
      Solute atomic diameter for ddCOSMO.
    • gkDiameter

      public double gkDiameter
      Solute atomic diameter for GK.
    • sneck

      public double sneck
      Sneck scaling factor to use with interstitial space corrections
    • DEFAULT_SNECK

      public double DEFAULT_SNECK
    • description

      public String description
      Optional SMARTS description.
  • Constructor Details

    • SoluteType

      public SoluteType(int atomType, double diameter)
      Constructor for SoluteType.
      Parameters:
      atomType - Atom type.
      diameter - Diameter for all continuum electrostatics models.
    • SoluteType

      public SoluteType(int atomType, double pbDiameter, double cosDiameter, double gkDiameter)
      Constructor for SoluteType.
      Parameters:
      atomType - Atom type.
      pbDiameter - Diameter for PB continuum electrostatics.
      cosDiameter - Diameter for ddCOSMO continuum electrostatics.
      gkDiameter - Diameter for GK continuum electrostatics.
    • SoluteType

      public SoluteType(int atomType, double pbDiameter, double cosDiameter, double gkDiameter, double sneck)
      Constructor for SoluteType.
      Parameters:
      atomType - Atom type.
      pbDiameter - Diameter for PB continuum electrostatics.
      cosDiameter - Diameter for ddCOSMO continuum electrostatics.
      gkDiameter - Diameter for GK continuum electrostatics.
      sneck - Sneck scaling factor for implicit solvent interstitial space corrections
    • SoluteType

      public SoluteType(int atomType, String description, double pbDiameter, double cosDiameter, double gkDiameter)
      Constructor for SoluteType.
      Parameters:
      atomType - Atom type.
      description - Smarts description.
      pbDiameter - Diameter for PB continuum electrostatics.
      cosDiameter - Diameter for ddCOSMO continuum electrostatics.
      gkDiameter - Diameter for GK continuum electrostatics.
  • Method Details