Class
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Description
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AbstractConstraint
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Constraint (of any type)
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AbstractConstraintList
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List of constraints (of any type).
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ChainStateLink
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Class holding (information for) derived link to Nmr.ChainState.
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ChemShiftConstraint
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Chemical shift constraint (shift value that must be reproduced by the structure).
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ChemShiftConstraintList
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List of chemical shift constraints
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ConditionState
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Conditions relevant for ConstraintLists
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ConstraintGroup
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Group of constraints, for organisation, annotation, etc. purposes.
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ConstraintPeakContrib
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Connecting class, connecting AbstractConstraint to AbstractPeak. Necessary to avoid direct link between the classes, which would be inappropriate whenever peaks were deleted.
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CsaConstraint
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Chemical shift anisotropy constraint (anisotropy value that must be reproduced by the structure).
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CsaConstraintList
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DihedralConstraint
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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.
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DihedralConstraintItem
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Range of dihedral angle values allowed for a Dihedral angle constraint. One of possibly several ranges allowed for a given (unambiguously assigned) constraint.
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DihedralConstraintList
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List of Dihedral angle restraints, including those that arise from J couplings.
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DistanceConstraint
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Distance Constraint. Ambiguous, may contain several HBondConstraintItems, each with a different assignment, describing alternative assignment possibilities.
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DistanceConstraintItem
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Pair of Resonances involved in a distance restraint
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DistanceConstraintList
|
List of Distance Constraints
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FixedAtomSet
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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.
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FixedResonance
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Permanent, unchanging copy of Nmr.Resonance.
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FixedResonanceSet
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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.
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HBondConstraint
|
Constraint (distance constraint) describing a hydrogen bond. Ambiguous, may contain several HBondConstraintItems, each with a different assignment, describing alternative assignment possibilities.
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HBondConstraintItem
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Pair of Resonances involved in a hydrogen bond restraint.
The two Resonances pointed to are given in the order 1) Hydrogen, 2) Hydrogen acceptor
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HBondConstraintList
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List of hydrogen bond constraints.
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JCouplingConstraint
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J coupling constraint. Ambiguous, may contain several JCouplingConstraintItems, each with a different assignment, describing alternative assignment possibilities.
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JCouplingConstraintItem
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Pair of Resonances involved in a J coupling restraint
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JCouplingConstraintList
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Lis of J coupling constraints, in the form of J coupling values that should be reproduced by the structure.
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NmrConstraintStore
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Collection of Nmr constraints used together, and associated information. This class serves as TopObject.
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PairwiseConstraintItem
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ConstraintItem that takes an unordered pair of FixedResonances as its key
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RdcConstraint
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Reduced dipolar coupling constraint. Ambiguous, may contain several RdcConstraintItems, each with a different assignment, describing alternative assignment possibilities.
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RdcConstraintItem
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Pair of Resonances involved in a reduced dipolarcoupling restraint
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RdcConstraintList
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List of reduced dipolar coupling constraints, in the form of RDC values that should be reproduced by the structure.
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ResCoord
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Coordinate record for ResStructure. Linked to FIxedResonance.
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ResStructure
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Molecule Structure with coordinates assigned to Resonances rather than Atoms. Intended for protocols that generate 3D structures without (complete) assignment.
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SingleConstraint
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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.
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Violation
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Violation of linked-to constraint, calculated over structures defined in ViolationList.
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ViolationList
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List of constraint violations, calculated over the structures linked to (if set). The violations may refer to constraints from different ConstraintLists.
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