Class MMFF94BasedParameterSetReader

java.lang.Object
org.openscience.cdk.modeling.builder3d.MMFF94BasedParameterSetReader

public class MMFF94BasedParameterSetReader extends Object
AtomType list configurator that uses the ParameterSet originally defined in mmff94.prm from moe. This class was added to be able to port mmff94 to CDK.
Author:
chhoppe
Source code:
main
Belongs to CDK module:
forcefield
Keywords:
atom type, mmff94
Created on:
2004-09-07
  • Constructor Details

    • MMFF94BasedParameterSetReader

      public MMFF94BasedParameterSetReader()
      Constructor for the MM2BasedParameterSetReader object
  • Method Details

    • getParamterSet

      public Map<String,Object> getParamterSet()
    • getAtomTypes

      public List<IAtomType> getAtomTypes()
    • setInputStream

      public void setInputStream(InputStream ins)
      Sets the file containing the config data
      Parameters:
      ins - The new inputStream type InputStream
    • readParameterSets

      public void readParameterSets(IChemObjectBuilder builder) throws Exception
      The main method which parses through the force field configuration file
      Throws:
      Exception - Description of the Exception