Uses of Class
ffx.potential.bonded.MSNode
Package
Description
The Potential package implements molecular mechanics force fields with shared memory Parallel
Java and via OpenMM.
The Bonded package implements bonded molecular mechanics terms such as bonds, angles, torsions,
etc.
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
The Parsers package handles reading/writing files to/from the internal data structure.
The UI package provides views and controllers for manipulating molecular systems.
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Uses of MSNode in ffx.potential
Modifier and TypeClassDescriptionclass
The MolecularAssembly class is a collection of Polymers, Hetero Molecules, Ions and WaterModifier and TypeMethodDescriptionAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupModifier and TypeMethodDescriptionMolecularAssembly.getAllBondedEntities()
Gets all bonded entities in this MolecularAssembly, where an entity can be a polymer, molecule, monoatomic ion, or monoatomic gas (i.e. noble gas atoms).MolecularAssembly.getIons()
Getter for the fieldions
.MolecularAssembly.getMolecules()
Getter for the fieldmolecules
.MolecularAssembly.getNodeList()
getNodeListMolecularAssembly.getWater()
getWaterModifier and TypeMethodDescriptionAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupvoid
Renderer.arm
(MSNode node, boolean t, boolean v, RendererCache.ViewModel vtype, boolean c, RendererCache.ColorModel ctype) armModifier and TypeMethodDescriptionvoid
Renderer.arm
(ArrayList<MSNode> nodes, boolean t, boolean v, RendererCache.ViewModel vtype, boolean c, RendererCache.ColorModel ctype) This node arms UpdateBehavior with a graphics operation to carry outModifierConstructorDescriptionMolecularAssembly
(String name, MSNode Polymers) Constructor for MolecularAssembly.MolecularAssembly
(String name, MSNode Polymers, org.apache.commons.configuration2.CompositeConfiguration properties) Constructor for MolecularAssembly. -
Uses of MSNode in ffx.potential.bonded
Modifier and TypeClassDescriptionclass
The Angle class represents an angle formed between three linearly bonded atoms.class
The AngleTorsion class represents an angle torsion coupling between four bonded atoms.class
The Atom class represents a single atom and defines its alternate conformations and molecular mechanics atom type.class
The Bond class represents a covalent bond formed between two atoms.class
The BondedTerm class is extended by all Valence Geometry classes (bond, angle, dihedral, torsion, etc.).class
The ImproperTorsion class represents an Improper Torsion.class
The Joint class contains the geometry produced by the FGroup Joiner method.class
The Molecule class is a general container used for simple compounds or in cases where more specialized classes have not been implemented.class
The MSGroup class has one sub-node containing atoms, and one that contains molecular mechanics/geometry terms.class
The MSRoot class is the root of the Force Field X data structure.class
The MultiResidue class allows switching between residues for uses such as sequence optimization.class
The OutOfPlaneBend class represents an Out-Of-Plane Bend.class
The Pi-Orbital Torsion class.class
The Polymer class encapsulates a peptide or nucleotide chain.class
The Residue class represents individual amino acids or nucleic acid bases.class
RestraintDistance class.class
class
The ROLSP class is used for Proof-Of-Concept Parallel Recusive Over Length Scales (ROLS) Methods (currently only on shared memory systems).class
The StretchBend class represents a Stretch-Bend formed between three linearly bonded atoms.class
The StretchTorsion class represents a coupling between a torsional angle and the three bonds contained in the torsion, as defined in the 2017 AMOEBA nucleic acid force field.class
The Torsion class represents a torsional angle formed between four bonded atoms.class
The TorsionTorsion class represents two adjacent torsional angles formed by five bonded atoms.class
The UreyBradley class.Modifier and TypeMethodDescriptionAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupabstract MSNode
Abstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupIfthis
MSNode or any MSNode below itequals
the argument, that MSNode is returned.MSGroup.getAngles()
Returns the MultiScaleGroup's angles FNode.MultiResidue.getAngles()
Returns the MultiScaleGroup's angles FNode.MSGroup.getAtomNode()
Returns the AtomNode.MSGroup.getAtomNode
(int index) Returns the MSNode at the given index.MSGroup.getAtomNode
(String n) Returns the AtomNode specified by the String n.MultiResidue.getAtomNode()
Returns the AtomNode.MultiResidue.getAtomNode
(int index) Returns the MSNode at the given index.MultiResidue.getAtomNode
(String n) Returns the AtomNode specified by the String n.MSGroup.getBonds()
Returns the MultiScaleGroup's bonds FNode.MultiResidue.getBonds()
Returns the MultiScaleGroup's bonds FNode.MSGroup.getTermNode()
Returns the MultiScaleGroup's terms FNode.MultiResidue.getTermNode()
Returns the MultiScaleGroup's terms FNode.MSGroup.getTorsions()
Returns the MultiScaleGroup's Torsion MSNode.MultiResidue.getTorsions()
Returns the MultiScaleGroup's Torsion MSNode.Modifier and TypeMethodDescriptionMSGroup.getAtomNodeList()
Returns a List of the AtomNode's children.MultiResidue.getAtomNodeList()
Returns a List of the AtomNode's children.MSNode.getChildList()
Returns a List of the MSNode's Children (instead of using an Enumeration).Modifier and TypeMethodDescriptionAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupabstract MSNode
Abstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupAbstract method that should specify how to add various MSNodes subclasses (such as Atoms, Residues and Polymers) to the MSGroupIfthis
MSNode or any MSNode below itequals
the argument, that MSNode is returned.void
MSNode.removeChild
(MSNode child) removeChild.void
Sets the Angles node to t.void
Sets the Angles node to t.void
MSGroup.setAngleTorsions
(MSNode t) Sets the MultiScaleGroup's angle-torsion node to t.void
MSGroup.setAtomNode
(MSNode t) Sets the Moieties node to t.void
MultiResidue.setAtomNode
(MSNode t) Sets the Moieties node to t.void
Sets the Bonds node to t.void
Sets the Bonds node to t.void
MSGroup.setImproperTorsions
(MSNode t) Sets the ImproperTorsion node to t.void
MSGroup.setOutOfPlaneBends
(MSNode t) Sets the Out-of-Plane Bend node to t.void
MultiResidue.setOutOfPlaneBends
(MSNode t) Sets the Out-of-Plane Bend node to t.void
MSGroup.setPiOrbitalTorsions
(MSNode t) Sets the MultiScaleGroup's Pi-Orbital Torsion node to t.void
MultiResidue.setPiOrbitalTorsions
(MSNode t) Sets the MultiScaleGroup's Pi-Orbital Torsion node to t.void
MSGroup.setStretchBends
(MSNode t) Sets the Stretch-Bends node to t.void
MultiResidue.setStretchBends
(MSNode t) Sets the Stretch-Bends node to t.void
MSGroup.setStretchTorsions
(MSNode t) Sets the MultiScaleGroup's stretch-torsion node to t.void
Sets the MultiScaleGroup's terms node to t.void
Sets the MultiScaleGroup's terms node to t.void
MSGroup.setTorsions
(MSNode t) Sets the MultiScaleGroup's torsion node to t.void
MultiResidue.setTorsions
(MSNode t) Sets the MultiScaleGroup's torsion node to t.void
MSGroup.setTorsionTorsions
(MSNode t) Sets the MultiScaleGroup's Torsion-Torsion node to t.void
MultiResidue.setTorsionTorsions
(MSNode t) Sets the MultiScaleGroup's Torsion-Torsion node to t.void
MSGroup.setUreyBradleys
(MSNode t) Sets the Urey-Bradley node to t.void
MultiResidue.setUreyBradleys
(MSNode t) Sets the Urey-Bradley node to t.Modifier and TypeMethodDescriptionstatic void
PolymerUtils.resolvePolymerLinks
(List<MSNode> molecules, MolecularAssembly molecularAssembly, List<Bond> bondList) Resolves links between polymeric hetero groups; presently only functional for cyclic molecules.ModifierConstructorDescriptionJoint
(MSGroup group1, MSGroup group2, MSNode bondNode, MSNode angleNode, MSNode stretchBendNode, MSNode ureyBradleyNode, MSNode outOfPlaneNode, MSNode torsionNode, MSNode improperTorsionNode, MSNode stretchTorsionNode, MSNode angleTorsionNode, MSNode piOrbitalTorsionNode, MSNode torsionTorsionNode) Constructs a Joint between Group 1 and Group 2.Constructs a MultiScaleGroup object with name n and sets its AtomGroup node equals to node.Polymer Constructor.Residue
(String name, int resNumber, MSNode atoms, Residue.ResidueType residueType, ForceField forceField) As above, with atoms being a MSNode with this Residue's atoms as child nodes -
Uses of MSNode in ffx.potential.nonbonded
Modifier and TypeClassDescriptionclass
Restrain the position of atoms to their initial coordinates. -
Uses of MSNode in ffx.potential.parsers
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Uses of MSNode in ffx.ui
Modifier and TypeClassDescriptionclass
The FFXSystem class contains extensions to the generic MolecularAssembly class.Modifier and TypeMethodDescriptionvoid
Hierarchy.groupSelection
(MSNode f1, MSNode f2) groupSelectionvoid
mergevoid
selectstatic Selection
selectstatic Selection
selectvoid
GraphicsCanvas.setColorModel
(String model, MSNode node) Operates on the passed node.void
GraphicsCanvas.setPosition
(MSNode node) setPositionvoid
GraphicsCanvas.setViewModel
(String model, MSNode node) Operates on the supplied node.void
GraphicsCanvas.updateScene
(MSNode n, boolean t, boolean v, RendererCache.ViewModel newViewModel, boolean c, RendererCache.ColorModel newColorModel) updateSceneModifier and TypeMethodDescriptionvoid
Hierarchy.addSelections
(ArrayList<MSNode> a) addSelectionsvoid
Hierarchy.removeSelections
(ArrayList<MSNode> a) removeSelectionsvoid
Hierarchy.toggleSelections
(ArrayList<MSNode> a) toggleSelectionsvoid
GraphicsCanvas.updateScene
(ArrayList<MSNode> n, boolean t, boolean v, RendererCache.ViewModel newViewModel, boolean c, RendererCache.ColorModel newColorModel) updateScene