etomica.action
Class CalcVibrationalModes

java.lang.Object
  etomica.action.CalcVibrationalModes

All Implemented Interfaces:

IAction, Serializable

public class CalcVibrationalModes
extends Object
implements IAction, Serializable

Calculates the eigenvalues of an NxN matrix. Assumes these are actually changes in a group of molecules' force with respect to changes in other molecules' positions, and returns eigenvalues.

See Also:

Serialized Form

Constructor Summary

CalcVibrationalModes()

Method Summary

void	actionPerformed() Completes the action defined by the class implementing this interface.
double[]	getFrequencies() Calculates the frequencies (omegas) of wave vectors described by the eigenvalues (lambdas) of our system.
double[]	getLambdas() Performs an eigenvalue decomposition of the NxN matrix, fC.
int[]	getModeSigns() Returns a one dimensional array of length 3 with the total number of positive, negative, and imaginary modes.
double	getProductOfFrequencies()
void	setup(IBox aBox, IPotentialMaster aPotentialMaster, IMoleculeList movableSet, ISpace _space)
void	writeDataToFile(String file)

Methods inherited from class java.lang.Object

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

Constructor Detail

CalcVibrationalModes

public CalcVibrationalModes()

Method Detail

setup

public void setup(IBox aBox,
                  IPotentialMaster aPotentialMaster,
                  IMoleculeList movableSet,
                  ISpace _space)

actionPerformed

public void actionPerformed()

Description copied from interface: IAction

Completes the action defined by the class implementing this interface.

Specified by:

actionPerformed in interface IAction

getLambdas

public double[] getLambdas()

Performs an eigenvalue decomposition of the NxN matrix, fC.

Returns:

getModeSigns

public int[] getModeSigns()

Returns a one dimensional array of length 3 with the total number of positive, negative, and imaginary modes.

Returns:

modeSigns one-dimensional array

getFrequencies

public double[] getFrequencies()

Calculates the frequencies (omegas) of wave vectors described by the eigenvalues (lambdas) of our system. lambda = 4 * pi^2 * omega^2.

Returns:

frequencies one-dimensional array of doubles

getProductOfFrequencies

public double getProductOfFrequencies()

writeDataToFile

public void writeDataToFile(String file)