Data Model version 2.0.5
Acknowledgements
Diagram | Class Map | Attribute Map | Method Map | Help | License
Home | Package: { prev | next } | Class | Attribute | Method

Package: NmrConstraint


    Nmr Constraints, used for structure generation. Includes constraints, constraint violations, and resonance-based structures ( e.g. CLOUDs).
Classes
Data Types
Data Obj Types

Imported Packages:

Nmr,   ccp.api.general.Method,   ccp.api.molecule.ChemElement,   ccp.api.molecule.MolStructure,   ccp.api.molecule.MolSystem,   ccp.api.molecule.Validation,   memops.api.AccessControl,   memops.api.Implementation

Packages Importing ccp.api.nmr.NmrConstraint:

NmrCalc,   cambridge.api.Dangle,   utrecht.api.Haddock

Classes:

Class Description
AbstractConstraint Constraint (of any type)
AbstractConstraintList List of constraints (of any type).
ChainStateLink Class holding (information for) derived link to Nmr.ChainState.
ChemShiftConstraint Chemical shift constraint (shift value that must be reproduced by the structure).
ChemShiftConstraintList List of chemical shift constraints
ConditionState Conditions relevant for ConstraintLists
ConstraintGroup Group of constraints, for organisation, annotation, etc. purposes.
ConstraintPeakContrib Connecting class, connecting AbstractConstraint to AbstractPeak. Necessary to avoid direct link between the classes, which would be inappropriate whenever peaks were deleted.
CsaConstraint Chemical shift anisotropy constraint (anisotropy value that must be reproduced by the structure).
CsaConstraintList
DihedralConstraint Dihedral angle constraint. Not ambiguous, must be assigned to a specific quartet of Resonances. The different Dihedral Constraint Items represent alternative possibilities for dihedral angle values, rather than alternative assignemnts.
DihedralConstraintItem Range of dihedral angle values allowed for a Dihedral angle constraint. One of possibly several ranges allowed for a given (unambiguously assigned) constraint.
DihedralConstraintList List of Dihedral angle restraints, including those that arise from J couplings.
DistanceConstraint Distance Constraint. Ambiguous, may contain several HBondConstraintItems, each with a different assignment, describing alternative assignment possibilities.
DistanceConstraintItem Pair of Resonances involved in a distance restraint
DistanceConstraintList List of Distance Constraints
FixedAtomSet Fixed version of AtomSet. When a Structure Generation run is started, AtomSets and ResonanceSets are copied to FixedAtomSets and FixedResonanceSets in order to preserve the Resonance-Atom assignment valid for a StructureGeneration and the associated ConstraintLists.
FixedResonance Permanent, unchanging copy of Nmr.Resonance.
FixedResonanceSet Fixed version of ResonanceSet. When a Structure Generation run is started, AtomSets and ResonanceSets are copied to FixedAtomSets and FixedResonanceSets in order to preserve the Resonance-Atom assignment valid for a StructureGeneration and the associated ConstraintLists.
HBondConstraint Constraint (distance constraint) describing a hydrogen bond.  Ambiguous, may contain several HBondConstraintItems, each with a different assignment, describing alternative assignment possibilities.
HBondConstraintItem Pair of Resonances involved in a hydrogen bond restraint.
The two Resonances pointed to are given in the order 1) Hydrogen, 2) Hydrogen acceptor
HBondConstraintList List of hydrogen bond constraints.
JCouplingConstraint J coupling constraint. Ambiguous, may contain several JCouplingConstraintItems, each with a different assignment, describing alternative assignment possibilities.
JCouplingConstraintItem Pair of Resonances involved in a J coupling restraint
JCouplingConstraintList Lis of J coupling constraints, in the form of J coupling values that should be reproduced by the structure.
NmrConstraintStore Collection of Nmr constraints used together, and associated information. This class serves as TopObject.
PairwiseConstraintItem ConstraintItem that takes an unordered pair of FixedResonances as its key
RdcConstraint Reduced dipolar coupling constraint. Ambiguous, may contain several RdcConstraintItems, each with a different assignment, describing alternative assignment possibilities.
RdcConstraintItem Pair of Resonances involved in a reduced dipolarcoupling restraint
RdcConstraintList List of reduced dipolar coupling constraints, in the form of RDC values that should be reproduced by the structure.
ResCoord Coordinate record for ResStructure. Linked to FIxedResonance.
ResStructure Molecule Structure with coordinates assigned to Resonances rather than Atoms. Intended for protocols that generate 3D structures without (complete) assignment.
SingleConstraint Constraint with a single interval for the constrained value. May be used to constraint to a specific value (targetValue) to constrain to within an interval, or both.
Violation Violation of linked-to constraint, calculated over structures defined in ViolationList.
ViolationList List of constraint violations, calculated over the structures linked to (if set). The violations may refer to constraints from different ConstraintLists.

Data Obj Types:

Type Description
None

Data Types:

Type Description
None

Package guid:

www.ccpn.ac.uk_Fogh_2006-08-16-14:22:51_00001
  Data Model Version 2.0.5
Go to Top  
  Autogenerated by  PyApiDocGen  revision 1.3   on  Mon Mar 26 16:58:35 2012    from data model package  ccp.api.nmr.NmrConstraint   revision 1.50  
  Work done by the CCPN team.
www.ccpn.ac.uk