Class MMFF94ParametersCall

java.lang.Object
org.openscience.cdk.modeling.builder3d.MMFF94ParametersCall

public class MMFF94ParametersCall extends Object
Set the right atoms order to get the parameters.
Author:
chhoppe
Source code:
main
Belongs to CDK module:
forcefield
Created on:
2004-10-8
  • Constructor Details

    • MMFF94ParametersCall

      public MMFF94ParametersCall()
  • Method Details

    • initialize

      public void initialize(Map<String,List> parameterSet)
      Initialize the AtomOrder class.
      Parameters:
      parameterSet - Force Field parameter as Map
    • getBondData

      public List getBondData(String code, String id1, String id2) throws Exception
      Gets the bond parameter set.
      Parameters:
      id1 - atom1 id
      id2 - atom2 id
      Returns:
      The distance value from the force field parameter set
      Throws:
      Exception - Description of the Exception
    • getAngleData

      public List getAngleData(String angleType, String id1, String id2, String id3) throws Exception
      Gets the angle parameter set.
      Parameters:
      id1 - ID from Atom 1.
      id2 - ID from Atom 2.
      id3 - ID from Atom 3.
      Returns:
      The angle data from the force field parameter set
      Throws:
      Exception - Description of the Exception
    • getBondAngleInteractionData

      public List getBondAngleInteractionData(String strbndType, String id1, String id2, String id3) throws Exception
      Gets the bond-angle interaction parameter set.
      Parameters:
      id1 - ID from Atom 1.
      id2 - ID from Atom 2.
      id3 - ID from Atom 3.
      Returns:
      The bond-angle interaction data from the force field parameter set
      Throws:
      Exception - Description of the Exception
    • getDefaultStretchBendData

      public List getDefaultStretchBendData(int iR, int jR, int kR) throws Exception
      Gets the bond-angle interaction parameter set.
      Parameters:
      iR - ID from Atom 1.
      jR - ID from Atom 2.
      kR - ID from Atom 3.
      Returns:
      The bond-angle interaction data from the force field parameter set
      Throws:
      Exception - Description of the Exception
    • getTorsionData

      public List getTorsionData(String code, String id1, String id2, String id3, String id4) throws Exception
      Gets the bond parameter set.
      Parameters:
      id1 - atom1 id
      id2 - atom2 id
      Returns:
      The distance value from the force field parameter set
      Throws:
      Exception - Description of the Exception