Class MMFF94ParametersCall
java.lang.Object
org.openscience.cdk.modeling.builder3d.MMFF94ParametersCall
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 Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptiongetAngleData
(String angleType, String id1, String id2, String id3) Gets the angle parameter set.getBondAngleInteractionData
(String strbndType, String id1, String id2, String id3) Gets the bond-angle interaction parameter set.getBondData
(String code, String id1, String id2) Gets the bond parameter set.getDefaultStretchBendData
(int iR, int jR, int kR) Gets the bond-angle interaction parameter set.Gets the bond parameter set.void
initialize
(Map<String, List> parameterSet) Initialize the AtomOrder class.
-
Constructor Details
-
MMFF94ParametersCall
public MMFF94ParametersCall()
-
-
Method Details
-
initialize
Initialize the AtomOrder class.- Parameters:
parameterSet
- Force Field parameter as Map
-
getBondData
Gets the bond parameter set.- Parameters:
id1
- atom1 idid2
- atom2 id- Returns:
- The distance value from the force field parameter set
- Throws:
Exception
- Description of the Exception
-
getAngleData
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
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 idid2
- atom2 id- Returns:
- The distance value from the force field parameter set
- Throws:
Exception
- Description of the Exception
-