meshi.energy.simpleEnergyTerms.compositeTorsions.smoothRotamerLibrary
Class SmoothRotamerLibraryEnergyElement

java.lang.Object
  meshi.energy.EnergyElement
      meshi.energy.simpleEnergyTerms.compositeTorsions.smoothRotamerLibrary.SmoothRotamerLibraryEnergyElement

Direct Known Subclasses:

SmoothRotamerLibraryEnergyElementChi0, SmoothRotamerLibraryEnergyElementChi1, SmoothRotamerLibraryEnergyElementChi2, SmoothRotamerLibraryEnergyElementChi3, SmoothRotamerLibraryEnergyElementChi4

public abstract class SmoothRotamerLibraryEnergyElement
extends EnergyElement

Encapsulation of SmoothRotamer energy value for a single residue. Much like the parameters for this energy function, each residue type has its own class of energy element.

Field Summary

protected ResidueTorsions	residueTorsions
protected SmoothRotamerLibraryParameters	srlp
protected double	weight

Fields inherited from class meshi.energy.EnergyElement

atoms, dFormatSrt, dFormatStd, DX, frozen, relativeDiffTolerance, VERY_SMALL, XYZ

Constructor Summary

SmoothRotamerLibraryEnergyElement(ResidueTorsions residueTorsions, SmoothRotamerLibraryParameters srlp, double weight)

Method Summary

protected abstract boolean	legalResidueType() verifies residue type is a legal residue types for class.
protected void	monitor(double energy, double... derivs) Reports energy values.
protected void	setAtoms()

Methods inherited from class meshi.energy.EnergyElement

atoms, evaluate, evaluateAtoms, frozen, test, updateFrozen

Methods inherited from class java.lang.Object

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

Field Detail

residueTorsions

protected ResidueTorsions residueTorsions

srlp

protected SmoothRotamerLibraryParameters srlp

weight

protected double weight

Constructor Detail

SmoothRotamerLibraryEnergyElement

public SmoothRotamerLibraryEnergyElement(ResidueTorsions residueTorsions,
                                         SmoothRotamerLibraryParameters srlp,
                                         double weight)

Method Detail

setAtoms

protected void setAtoms()

Specified by:

setAtoms in class EnergyElement

monitor

protected void monitor(double energy,
                       double... derivs)

Reports energy values. Currently switched off.

legalResidueType

protected abstract boolean legalResidueType()

verifies residue type is a legal residue types for class.