org.openscience.cdk.modeling.builder3d

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:

master

Belongs to CDK module:

forcefield

Created on:

2004-10-8

Constructor Summary

Constructors

Constructor and Description
MMFF94ParametersCall()

Method Summary

Modifier and Type	Method and Description
List	getAngleData(String angleType, String id1, String id2, String id3) Gets the angle parameter set.
List	getBondAngleInteractionData(String strbndType, String id1, String id2, String id3) Gets the bond-angle interaction parameter set.
List	getBondData(String code, String id1, String id2) Gets the bond parameter set.
List	getDefaultStretchBendData(int iR, int jR, int kR) Gets the bond-angle interaction parameter set.
List	getTorsionData(String code, String id1, String id2, String id3, String id4) Gets the bond parameter set.
void	initialize(Map<String,List> parameterSet) Initialize the AtomOrder class.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MMFF94ParametersCall

public MMFF94ParametersCall()

Method Detail

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