Class MMFF94BasedParameterSetReader
java.lang.Object
org.openscience.cdk.modeling.builder3d.MMFF94BasedParameterSetReader
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 Summary
ConstructorsConstructorDescriptionConstructor for the MM2BasedParameterSetReader object -
Method Summary
Modifier and TypeMethodDescriptionvoid
readParameterSets
(IChemObjectBuilder builder) The main method which parses through the force field configuration filevoid
Sets the file containing the config data
-
Constructor Details
-
MMFF94BasedParameterSetReader
public MMFF94BasedParameterSetReader()Constructor for the MM2BasedParameterSetReader object
-
-
Method Details
-
getParamterSet
-
getAtomTypes
-
setInputStream
Sets the file containing the config data- Parameters:
ins
- The new inputStream type InputStream
-
readParameterSets
The main method which parses through the force field configuration file- Throws:
Exception
- Description of the Exception
-