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Public Member Functions | Private Member Functions | Private Attributes

org::openscience::cdk::modeling::builder3d::MM2BasedParameterSetReader Class Reference

Collaboration diagram for org::openscience::cdk::modeling::builder3d::MM2BasedParameterSetReader:
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List of all members.

Public Member Functions

List< IAtomTypegetAtomTypes ()
Map< String, Object > getParamterSet ()
 MM2BasedParameterSetReader ()
void readParameterSets () throws Exception
void setInputStream (InputStream ins)

Private Member Functions

void setAngle () throws Exception
void setAngle3 () throws Exception
void setAngle4 () throws Exception
void setAtomTypes () throws Exception
void setBond () throws Exception
void setBond3 () throws Exception
void setBond4 () throws Exception
void setCharge () throws Exception
void setDipole () throws Exception
void setDipole3 () throws Exception
void setForceFieldDefinitions () throws Exception
void setOpBend () throws Exception
void setPiAtom () throws Exception
void setPiBond () throws Exception
void setStrBnd () throws Exception
void setTorsion () throws Exception
void setTorsion4 () throws Exception
void setvdWaalpr () throws Exception
void setvdWaals () throws Exception

Private Attributes

List< IAtomTypeatomTypes
String configFile = "org/openscience/cdk/modeling/forcefield/data/mm2.prm"
InputStream ins = null
String key = ""
Map< String, Object > parameterSet
StringTokenizer st

Detailed Description

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.

chhoppe .created 2004-09-07 .module forcefield .githash .keyword atom type, MM2

Definition at line 56 of file MM2BasedParameterSetReader.java.

The documentation for this class was generated from the following file:

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