Package ffx.potential

Class AssemblyState

java.lang.Object

ffx.potential.AssemblyState

public class AssemblyState
extends Object

The AssemblyState class stores the chemical and coordinate state of a Molecular Assembly. Not robust to any chemical perturbation except for mutation of MultiResidues.

Since:

1.0

Author:

Michael J. Schnieders, Jacob M. Litman

Constructor Summary

Constructors

Constructor	Description
AssemblyState(MolecularAssembly assembly)	Construct a snapshot of a MolecularAssembly.

Method Summary

Modifier and Type	Method	Description
static AssemblyState	copyState(AssemblyState state)	Copies an AssemblyState.
MolecularAssembly	getMolecularAssembly()	Returns the MolecularAssembly associated with this AssemblyState.
void	revertState()	Revert the state of the associated MolecularAssembly, assuming no chemical changes were made except to MultiResidues.

Methods inherited from class java.lang.Object

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

Constructor Details

AssemblyState

public AssemblyState(MolecularAssembly assembly)

Construct a snapshot of a MolecularAssembly. Currently accounts for the coordinates of all entities, and the chemical state of MultiResidues. Does not include velocities, etc.

Parameters:

assembly - To store state of.

Method Details

copyState

public static AssemblyState copyState(AssemblyState state)

Copies an AssemblyState. Note: side effects possible if they occur between applying the state to be copied and reverting to the pre-method-call state.

Parameters:

state - AssemblyState to copy.

Returns:

A copied AssemblyState.

getMolecularAssembly

public MolecularAssembly getMolecularAssembly()

Returns the MolecularAssembly associated with this AssemblyState.

Returns:

The associated MolecularAssembly.

revertState

public void revertState()

Revert the state of the associated MolecularAssembly, assuming no chemical changes were made except to MultiResidues.