Class MMFF94ParametersCall
- java.lang.Object
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- org.openscience.cdk.modeling.builder3d.MMFF94ParametersCall
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Constructor Summary
Constructors Constructor Description MMFF94ParametersCall()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method 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.
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Method Detail
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initialize
public void initialize(Map<String,List> parameterSet)
Initialize the AtomOrder class.- Parameters:
parameterSet
- Force Field parameter as Map
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getBondData
public List getBondData(String code, String id1, String id2) 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
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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
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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
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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
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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
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