denoptim.utils.RotBndConstraint Class Reference

The definition of a constraint applying to rotatable bonds. More...

Public Member Functions
void	setValue (double value)
	RotBndConstraint (String name, String smarts, double value)
String	getName ()
String	getSmarts ()
double	getValue ()

Private Attributes
String	name = ""
	A name to identify this constraint among others. More...
String	smarts = ""
	SMARTS wueries identifying the 4-tuple of atoms definign the dihedral constraint. More...
double	value = 0.0
	The value of the dihedral mapped by the SMARTS. More...

Detailed Description

The definition of a constraint applying to rotatable bonds.

Definition at line 6 of file RotBndConstraint.java.

Constructor & Destructor Documentation

RotBndConstraint()

denoptim.utils.RotBndConstraint.RotBndConstraint	(	String	name,
		String	smarts,
		double	value
	)

Definition at line 35 of file RotBndConstraint.java.

References denoptim.utils.RotBndConstraint.name, denoptim.utils.RotBndConstraint.smarts, and denoptim.utils.RotBndConstraint.value.

Member Function Documentation

getName()

String denoptim.utils.RotBndConstraint.getName

(

)

Returns

the name

Definition at line 47 of file RotBndConstraint.java.

References denoptim.utils.RotBndConstraint.name.

getSmarts()

String denoptim.utils.RotBndConstraint.getSmarts

(

)

Returns

the smarts

Definition at line 57 of file RotBndConstraint.java.

References denoptim.utils.RotBndConstraint.smarts.

getValue()

double denoptim.utils.RotBndConstraint.getValue

(

)

Returns

the value

Definition at line 67 of file RotBndConstraint.java.

References denoptim.utils.RotBndConstraint.value.

setValue()

void denoptim.utils.RotBndConstraint.setValue

(

double

value

)

Parameters

value

the value to set

Definition at line 12 of file RotBndConstraint.java.

References denoptim.utils.RotBndConstraint.value.

Member Data Documentation

name

String denoptim.utils.RotBndConstraint.name = ""

private

A name to identify this constraint among others.

Definition at line 20 of file RotBndConstraint.java.

Referenced by denoptim.utils.RotBndConstraint.getName(), and denoptim.utils.RotBndConstraint.RotBndConstraint().

smarts

String denoptim.utils.RotBndConstraint.smarts = ""

private

SMARTS wueries identifying the 4-tuple of atoms definign the dihedral constraint.

Definition at line 26 of file RotBndConstraint.java.

Referenced by denoptim.utils.RotBndConstraint.getSmarts(), and denoptim.utils.RotBndConstraint.RotBndConstraint().

value

double denoptim.utils.RotBndConstraint.value = 0.0

private

The value of the dihedral mapped by the SMARTS.

Definition at line 31 of file RotBndConstraint.java.

Referenced by denoptim.utils.RotBndConstraint.getValue(), denoptim.utils.RotBndConstraint.RotBndConstraint(), and denoptim.utils.RotBndConstraint.setValue().

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

• /github/workspace/src/main/java/denoptim/utils/RotBndConstraint.java