Data Model version 2.1.2
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Class: StructureEnsemble


    Ensemble of three-dimensional structures (atomic coordinates) or trajectory for the MolSystem or part of it.
Attributes
Link Attributes
Attribute Methods
Link Attribute Methods
Class Methods
Factory Methods
Other Methods
Appendix

Inheritance:


Details:

Parent: link memopsRoot to class memops.api.Implementation.MemopsRoot
Main key: molSystem, ensembleId
Mandatory Attributes: ensembleId, molSystem
Partitions Children: True
Known Subclasses: None
Children:
link coordChains to class Chain
link dataMatrices to class DataMatrix
link models to class Model
Constructor: newObj = StructureEnsemble( memopsRoot,ensembleId=value, molSystem=value, ... )

Attributes (in package)

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Attribute Type Multiplicity Description
atomNamingSystem Line 0..1 Atom naming system used in stored coordinates. If not set, coordinates are stored using CCPN/IUPAC names  
details Text 0..1 Free text, for notes, explanatory comments, etc.  
ensembleId Int 1..1 Ensemble ID number. Part of key.  
nAtoms Int 1..1 Derived. Number of Atoms  
resNamingSystem Line 0..1 Naming system for residues in stored coordinates. If not set, CCPN/IUPAC names are used.  
softwareName Word 0..1 Name of software used to generate ensemble. Only necessary if Data matrices include nonstandard data (e.g. energy terms), that cannot be interpreted without knowing the source program.  

Inherited Attributes (not in package): applicationDataclassNamecreatedByfieldNamesguidinConstructorisDeletedisLoadedisModifiableisModifiedisReadinglastUnlockedBymetaclasspackageNamepackageShortNamequalifiedName

Link Attributes (in package)

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Attribute Type Multiplicity Description
analysisLayouts ccpnmr.api.AnalysisV3.AnalysisLayout 0..* AnalysisLayouts referring StructureEnsembles  
analysisPanels ccpnmr.api.AnalysisV3.AnalysisPanel 0..* AnalysisPanels referring StructureEnsembles  
coordChains Chain 0..* (Child link). child link to class Chain  
dataMatrices DataMatrix 0..* (Child link). child link to class DataMatrix  
ensembleValidations ccp.api.molecule.Validation.EnsembleValidation 0..* Derived. Validation.EnsembleValidations for structureEnsemble  
memopsRoot memops.api.Implementation.MemopsRoot 1..1 (Parent link). parent link  
models Model 0..* (Child link). child link to class Model  
molSystem ccp.api.molecule.MolSystem.MolSystem 1..1 Molecular System that structure corresponds to  
orderedAtoms Atom 0..* Atoms in index order (creation order)  
parent memops.api.Implementation.MemopsRoot 1..1 link to parent object - synonym for memopsRoot  
structureAnalyses ccp.api.nmr.Nmr.StructureAnalysis 0..* Structure analyses carried out using StructureEnsemble  
structureGeneration ccp.api.nmr.Nmr.StructureGeneration 0..1 StructureGeneration used to generate StructureEnsemble  
validationStores ccp.api.molecule.Validation.ValidationStore 0..* ValidationStores that validate StructureEnsemble  

Inherited Attributes (not in package): accessactiveAccessactiveRepositoriespackageLocatorroottopObject

Attribute Methods (in package)

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Attribute Method Return Parameters Comment
atomNamingSystem
getAtomNamingSystem Line -
setAtomNamingSystem - Line
details
getDetails Text -
setDetails - Text
ensembleId
getEnsembleId Int -
setEnsembleId - Int
nAtoms
getNAtoms Int - non-std.
resNamingSystem
getResNamingSystem Line -
setResNamingSystem - Line
softwareName
getSoftwareName Word -
setSoftwareName - Word

Link Attribute Methods (in package)

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Attribute Method Return Parameters Comment
analysisLayouts
getAnalysisLayouts ccpnmr.api.AnalysisV3.AnalysisLayout Set -
setAnalysisLayouts - ccpnmr.api.AnalysisV3.AnalysisLayout Set
sortedAnalysisLayouts ccpnmr.api.AnalysisV3.AnalysisLayout List -
addAnalysisLayout - ccpnmr.api.AnalysisV3.AnalysisLayout
removeAnalysisLayout - ccpnmr.api.AnalysisV3.AnalysisLayout
findFirstAnalysisLayout ccpnmr.api.AnalysisV3.AnalysisLayout keyword=value pairs
findAllAnalysisLayouts ccpnmr.api.AnalysisV3.AnalysisLayout Set keyword=value pairs
analysisPanels
getAnalysisPanels ccpnmr.api.AnalysisV3.AnalysisPanel Set -
setAnalysisPanels - ccpnmr.api.AnalysisV3.AnalysisPanel Set
sortedAnalysisPanels ccpnmr.api.AnalysisV3.AnalysisPanel List -
addAnalysisPanel - ccpnmr.api.AnalysisV3.AnalysisPanel
removeAnalysisPanel - ccpnmr.api.AnalysisV3.AnalysisPanel
findFirstAnalysisPanel ccpnmr.api.AnalysisV3.AnalysisPanel keyword=value pairs
findAllAnalysisPanels ccpnmr.api.AnalysisV3.AnalysisPanel Set keyword=value pairs
coordChains
getCoordChains Chain Set -
sortedCoordChains Chain List -
findFirstCoordChain Chain keyword=value pairs
findAllCoordChains Chain Set keyword=value pairs
dataMatrices
getDataMatrices DataMatrix Set -
sortedDataMatrices DataMatrix List -
findFirstDataMatrix DataMatrix keyword=value pairs
findAllDataMatrices DataMatrix Set keyword=value pairs
ensembleValidations
getEnsembleValidations ccp.api.molecule.Validation.EnsembleValidation Set - non-std.
sortedEnsembleValidations ccp.api.molecule.Validation.EnsembleValidation List -
findFirstEnsembleValidation ccp.api.molecule.Validation.EnsembleValidation keyword=value pairs
findAllEnsembleValidations ccp.api.molecule.Validation.EnsembleValidation Set keyword=value pairs
memopsRoot
getMemopsRoot memops.api.Implementation.MemopsRoot -
models
getModels Model Set -
sortedModels Model List -
findFirstModel Model keyword=value pairs
findAllModels Model Set keyword=value pairs
molSystem
getMolSystem ccp.api.molecule.MolSystem.MolSystem -
setMolSystem - ccp.api.molecule.MolSystem.MolSystem
orderedAtoms
getOrderedAtoms Atom Tuple -
setOrderedAtoms - Atom List
findFirstOrderedAtom Atom keyword=value pairs
findAllOrderedAtoms Atom List keyword=value pairs
parent
getParent memops.api.Implementation.MemopsRoot -
structureAnalyses
getStructureAnalyses ccp.api.nmr.Nmr.StructureAnalysis Set -
setStructureAnalyses - ccp.api.nmr.Nmr.StructureAnalysis Set
sortedStructureAnalyses ccp.api.nmr.Nmr.StructureAnalysis List -
addStructureAnalysis - ccp.api.nmr.Nmr.StructureAnalysis
removeStructureAnalysis - ccp.api.nmr.Nmr.StructureAnalysis
findFirstStructureAnalysis ccp.api.nmr.Nmr.StructureAnalysis keyword=value pairs
findAllStructureAnalyses ccp.api.nmr.Nmr.StructureAnalysis Set keyword=value pairs
structureGeneration
getStructureGeneration ccp.api.nmr.Nmr.StructureGeneration -
setStructureGeneration - ccp.api.nmr.Nmr.StructureGeneration
validationStores
getValidationStores ccp.api.molecule.Validation.ValidationStore Set -
setValidationStores - ccp.api.molecule.Validation.ValidationStore Set
sortedValidationStores ccp.api.molecule.Validation.ValidationStore List -
addValidationStore - ccp.api.molecule.Validation.ValidationStore
removeValidationStore - ccp.api.molecule.Validation.ValidationStore
findFirstValidationStore ccp.api.molecule.Validation.ValidationStore keyword=value pairs
findAllValidationStores ccp.api.molecule.Validation.ValidationStore Set keyword=value pairs

Class Methods (in package)

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Method Return Parameters Comment
checkValid - Boolean
checkAllValid - Boolean
getByKey StructureEnsemble memops.api.Implementation.MemopsRoot, Any List static
getFullKey Any List Boolean
getLocalKey Any -
get Any String
set - String, Any

Factory Methods (in package)

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Method Return Parameters
newChain Chain code, ...
newDataMatrix DataMatrix name, shape, ...
newModel Model ...

Other Methods (in package)

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Method Return Parameters Comment
purge - - non-std. Clear unnecessary adidtional data (Coords and arrays identical to default)

Appendix

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guid:

www.ccpn.ac.uk_Fogh_2006-08-16-14:22:54_00032

isImplicit:

False

Tag

Value
repositoryId $Id: $

Tag

Value
repositoryTag $Name: $

Special constructor code:

None

Special destructor code:

None

Special postDestructor code:

None

Constraints:

None
Known inward one-way links: ccp.api.nmr.NmrCalc.StructureEnsembleData.structureEnsemblememops.api.Implementation.MemopsRoot.currentStructureEnsembleutrecht.api.Haddock.HaddockPartner.structureEnsemble
  Data Model Version 2.1.2
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  Autogenerated by  PyApiDocGen  revision 1.3   on  Thu Oct 2 16:09:30 2014    from data model package  ccp.api.molecule.MolStructure.StructureEnsemble   revision ?  
  Work done by the CCPN team.
www.ccpn.ac.uk