Package ffx.potential.parameters

Class ChargeType

java.lang.Object

ffx.potential.parameters.BaseType

ffx.potential.parameters.ChargeType

All Implemented Interfaces:

Comparator<String>

@FFXProperty(name="charge",
             clazz=java.lang.String.class,
             propertyGroup=PotentialFunctionParameter,
             description="[1 integer and 1 real]\nProvides a value for a single atomic partial charge electrostatic parameter.\nThe integer modifier, if positive, gives the atom type number for which the charge parameter is to be defined.\nNote that charge parameters are given for atom types, not atom classes. If the integer modifier is negative,\nthen the parameter value to follow applies only to the individual atom whose atom number is the negative of the modifier.\nThe real number modifier gives the values of the atomic partial charge in electrons.\n")
public final class ChargeType
extends BaseType
implements Comparator<String>

The ChargeType class defines a partial atomic charge type.

Since:

1.0

Author:

Michael J. Schnieders

Field Summary

Fields

Modifier and Type	Field	Description
int	atomType	The atom type that uses this charge parameter.
final double	charge	Partial atomic charge in units of electrons.
static final double	DEFAULT_CHG_12_SCALE
static final double	DEFAULT_CHG_13_SCALE
static final double	DEFAULT_CHG_14_SCALE
static final double	DEFAULT_CHG_15_SCALE

Fields inherited from class ffx.potential.parameters.BaseType

key

Constructor Summary

Constructors

Constructor	Description
ChargeType(int atomType, double charge)	ChargeType constructor.

Method Summary

Modifier and Type	Method	Description
static ChargeType	average(ChargeType chargeType1, ChargeType chargeType2, int atomType)	Average two ChargeType instances.
int	compare(String s1, String s2)
void	incrementType(int increment)	incrementType
String	toString()

Methods inherited from class ffx.potential.parameters.BaseType

getKey, log, print, setKey, setKey

Methods inherited from class java.lang.Object

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

Methods inherited from interface java.util.Comparator

equals, reversed, thenComparing, thenComparing, thenComparing, thenComparingDouble, thenComparingInt, thenComparingLong

Field Details

DEFAULT_CHG_12_SCALE

public static final double DEFAULT_CHG_12_SCALE

See Also:

• Constant Field Values

DEFAULT_CHG_13_SCALE

public static final double DEFAULT_CHG_13_SCALE

See Also:

• Constant Field Values

DEFAULT_CHG_14_SCALE

public static final double DEFAULT_CHG_14_SCALE

See Also:

• Constant Field Values

DEFAULT_CHG_15_SCALE

public static final double DEFAULT_CHG_15_SCALE

See Also:

• Constant Field Values

charge

public final double charge

Partial atomic charge in units of electrons.

atomType

public int atomType

The atom type that uses this charge parameter.

Constructor Details

ChargeType

public ChargeType(int atomType,
 double charge)

ChargeType constructor.

Parameters:

atomType - int

charge - double

Method Details

average

public static ChargeType average(ChargeType chargeType1,
 ChargeType chargeType2,
 int atomType)

Average two ChargeType instances. The atom type that defines the new type must be supplied.

Parameters:

chargeType1 - a ChargeType object.

chargeType2 - a ChargeType object.

atomType - The atom type that defines the new type.

Returns:

a ChargeType object.

compare

public int compare(String s1,
 String s2)

Specified by:

compare in interface Comparator<String>

incrementType

public void incrementType(int increment)

incrementType

Parameters:

increment - The amount to increment the atom type by.

toString

public String toString()

Basic toString method.

Nicely formatted Charge type.

Overrides:

toString in class BaseType