Interface MolecularDynamicsProvider

All Superinterfaces:

AlgorithmProvider

All Known Implementing Classes:

MulticoreMolecularDynamicsProvider

public interface MolecularDynamicsProvider
extends AlgorithmProvider

Interface for Molecular Dynamics (MD) simulation providers.

Since:

1.2

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Method Summary

Modifier and Type	Method	Description
void	calculateBondForces(double[] positions, double[] forces, int[] bondIndices, double[] bondLengths, double[] bondConstants)
void	calculateBondForces(float[] positions, float[] forces, int[] bondIndices, float[] bondLengths, float[] bondConstants)
void	calculateBondForces(Real[] positions, Real[] forces, int[] bondIndices, Real[] bondLengths, Real[] bondConstants)
void	calculateNonBondedForces(double[] positions, double[] forces, double epsilon, double sigma, double cutoff)
void	calculateNonBondedForces(float[] positions, float[] forces, float epsilon, float sigma, float cutoff)
void	calculateNonBondedForces(Real[] positions, Real[] forces, Real epsilon, Real sigma, Real cutoff)
default String	getAlgorithmType()	Returns the unique category of the algorithm.
default String	getName()
void	integrate(double[] positions, double[] velocities, double[] forces, double[] masses, double dt, double damping)
void	integrate(float[] positions, float[] velocities, float[] forces, float[] masses, float dt, float damping)
void	integrate(Real[] positions, Real[] velocities, Real[] forces, Real[] masses, Real dt, Real damping)

Methods inherited from interface AlgorithmProvider

description, getMetadata, getPriority, isAvailable, score, shutdown

Method Details

integrate

void integrate(float[] positions,
 float[] velocities,
 float[] forces,
 float[] masses,
 float dt,
 float damping)

calculateBondForces

void calculateBondForces(float[] positions,
 float[] forces,
 int[] bondIndices,
 float[] bondLengths,
 float[] bondConstants)

calculateNonBondedForces

void calculateNonBondedForces(float[] positions,
 float[] forces,
 float epsilon,
 float sigma,
 float cutoff)

integrate

void integrate(double[] positions,
 double[] velocities,
 double[] forces,
 double[] masses,
 double dt,
 double damping)

calculateBondForces

void calculateBondForces(double[] positions,
 double[] forces,
 int[] bondIndices,
 double[] bondLengths,
 double[] bondConstants)

calculateNonBondedForces

void calculateNonBondedForces(double[] positions,
 double[] forces,
 double epsilon,
 double sigma,
 double cutoff)

integrate

void integrate(Real[] positions,
 Real[] velocities,
 Real[] forces,
 Real[] masses,
 Real dt,
 Real damping)

calculateBondForces

void calculateBondForces(Real[] positions,
 Real[] forces,
 int[] bondIndices,
 Real[] bondLengths,
 Real[] bondConstants)

calculateNonBondedForces

void calculateNonBondedForces(Real[] positions,
 Real[] forces,
 Real epsilon,
 Real sigma,
 Real cutoff)

getName

default String getName()

Specified by:

getName in interface AlgorithmProvider

getAlgorithmType

default String getAlgorithmType()

Description copied from interface: AlgorithmProvider

Returns the unique category of the algorithm.

Specified by:

getAlgorithmType in interface AlgorithmProvider