Class MM2BasedParameterSetReader

java.lang.Object
org.openscience.cdk.modeling.builder3d.MM2BasedParameterSetReader

public class MM2BasedParameterSetReader extends Object
AtomType list configurator that uses the ParameterSet originally defined in mm2.prm from tinker. This class was added to be able to port mm2 to CDK.
Author:
chhoppe
Source code:
main
Belongs to CDK module:
forcefield
Keywords:
atom type, MM2
Created on:
2004-09-07
  • Constructor Details

    • MM2BasedParameterSetReader

      public MM2BasedParameterSetReader()
      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