meshi.energy.simpleEnergyTerms.bond
Class BondParameters

java.lang.Object
  meshi.energy.simpleEnergyTerms.bond.BondParameters

All Implemented Interfaces:

java.lang.Comparable, Parameters

public class BondParameters
extends java.lang.Object
implements Parameters, java.lang.Comparable

The energy parameters associated with a bond between two atoms. These parameters depend on the atom types.

Nested Class Summary

private class

BondParameters.isA

Field Summary

double	force The force constant for this type of bond.
double	force2 The square of the force constant.
double	target The target distance for this type of bond.
AtomType	type1 Atom type of the first atom.
AtomType	type2 Atom type of the second atom.

Constructor Summary

BondParameters()
Auxiliary constructor.

BondParameters(AtomType type1, AtomType type2)
For search keys in parameterList

BondParameters(AtomType type1, AtomType type2, double targetDistance, double forceConstant)
A helper constructor for ( BondParameters(String line) ).

BondParameters(java.lang.String line)
Constructs BondParmeters from a string (typically a line in the bondParameters file).

BondParameters(java.util.StringTokenizer line)
A helper constructor for ( BondParameters(String line) ).

Method Summary

int	compareTo(java.lang.Object other) Defines order within objects and thus allows sorting for more efficient searches.
java.lang.String	toString()

Methods inherited from class java.lang.Object

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

Field Detail

target

public final double target

The target distance for this type of bond.

force

public final double force

The force constant for this type of bond.

force2

public final double force2

The square of the force constant. Not a real parameter but saves time.

type1

public final AtomType type1

Atom type of the first atom. The convention is that it is the smaller atom type in the pair.

type2

public final AtomType type2

Atom type of the second atom. The convention is that it is the larger atom type in the pair.

Constructor Detail

BondParameters

public BondParameters()

Auxiliary constructor.

BondParameters

public BondParameters(java.lang.String line)

Constructs BondParmeters from a string (typically a line in the bondParameters file).

BondParameters

public BondParameters(java.util.StringTokenizer line)

A helper constructor for ( BondParameters(String line) ).

BondParameters

public BondParameters(AtomType type1,
                      AtomType type2,
                      double targetDistance,
                      double forceConstant)

A helper constructor for ( BondParameters(String line) ).

BondParameters

public BondParameters(AtomType type1,
                      AtomType type2)

For search keys in parameterList

Method Detail

compareTo

public int compareTo(java.lang.Object other)

Defines order within objects and thus allows sorting for more efficient searches.

Specified by:

compareTo in interface java.lang.Comparable

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object