ffe.lang
Class MMAtom

java.lang.Object
  ffe.lang.MMAtom

All Implemented Interfaces:

java.io.Serializable

public final class MMAtom

extends java.lang.Object

implements java.io.Serializable

The MMAtom class represents one molecular mechanics atom type.

See Also:

Serialized Form

Field Summary

int	atomic_num Atomic Number
java.lang.String	atoms Basic Type (ie CH3/CH2 etc)
float	charge Atomic partial charge
java.lang.String	description Description of the atom's bonding environment
float	epsilon Epsilon Value for van der Waals interactions
int	hybridization Atomic Hybridization
float	mass Atomic Mass
static java.util.ArrayList	mmatompool
float	sigma Sigma Value for van der Waals interactions
java.lang.String	specifictype
boolean	stused Class
java.lang.String	type Key
boolean	used

Constructor Summary

MMAtom(java.lang.String k, java.lang.String t, java.lang.String name, int a, float m, int h)

MMAtom(java.lang.String k, java.lang.String t, java.lang.String name, int a, float m, int h, float v1, float v2, float c)
Molecular Mechanics Atom Constructor, where k is the key; type are atoms represented; name the identity; a the atomic_num; m the mass; h the hybridization; v1 is sigma; v2 is epsilon; c is charge

MMAtom(java.lang.String k, java.lang.String c, java.lang.String t, java.lang.String name, int a, float m, int h)

Method Summary

void	destroy()
void	print()
void	reInit(java.lang.String k, java.lang.String t, java.lang.String name, int a, float m, int h)
void	reInit(java.lang.String k, java.lang.String t, java.lang.String name, int a, float m, int h, float v1, float v2, float c)
void	reInit(java.lang.String k, java.lang.String c, java.lang.String t, java.lang.String name, int a, float m, int h)
java.lang.String	toString()

Methods inherited from class java.lang.Object

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

Field Detail

type

public java.lang.String type

Key

stused

public boolean stused

Class

specifictype

public java.lang.String specifictype

atoms

public java.lang.String atoms

Basic Type (ie CH3/CH2 etc)

description

public java.lang.String description

Description of the atom's bonding environment

atomic_num

public int atomic_num

Atomic Number

mass

public float mass

Atomic Mass

hybridization

public int hybridization

Atomic Hybridization

sigma

public float sigma

Sigma Value for van der Waals interactions

epsilon

public float epsilon

Epsilon Value for van der Waals interactions

charge

public float charge

Atomic partial charge

used

public boolean used

mmatompool

public static java.util.ArrayList mmatompool

Constructor Detail

MMAtom

public MMAtom(java.lang.String k,
              java.lang.String t,
              java.lang.String name,
              int a,
              float m,
              int h,
              float v1,
              float v2,
              float c)

Molecular Mechanics Atom Constructor, where k is the key; type are atoms represented; name the identity; a the atomic_num; m the mass; h the hybridization; v1 is sigma; v2 is epsilon; c is charge

MMAtom

public MMAtom(java.lang.String k,
              java.lang.String c,
              java.lang.String t,
              java.lang.String name,
              int a,
              float m,
              int h)

MMAtom

public MMAtom(java.lang.String k,
              java.lang.String t,
              java.lang.String name,
              int a,
              float m,
              int h)

Method Detail

reInit

public void reInit(java.lang.String k,
                   java.lang.String t,
                   java.lang.String name,
                   int a,
                   float m,
                   int h,
                   float v1,
                   float v2,
                   float c)

reInit

public void reInit(java.lang.String k,
                   java.lang.String c,
                   java.lang.String t,
                   java.lang.String name,
                   int a,
                   float m,
                   int h)

reInit

public void reInit(java.lang.String k,
                   java.lang.String t,
                   java.lang.String name,
                   int a,
                   float m,
                   int h)

destroy

public void destroy()

toString

public java.lang.String toString()

print

public void print()