Class
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Description
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ConstraintStoreData
|
nmr Calculation data - ConstrantStore and sets of ConstraintLists
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Data
|
Data used or produced by NMR calculation run.
Lists of Int and Float values are entered as MatrixData. Lists of other parameters are entered as separate Data (or RunParameter) objects with the same name, code, and parameterGroup (data) link (but different serials).
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DerivedListData
|
Nmr.DerivedDataList data
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EnergyTerm
|
Energy potential term used in Nmr simulation run
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EnergyTermParameter
|
Parameter to further characterise energy term. E.g. correlation time for a restraint derived from relaxation measurements.
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ExternalData
|
Unit of data from external file
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FloatMatrixData
|
Floating point matrix data
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MeasurementListData
|
Nmr.MeasurementList data.
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MolResidueData
|
MolSystem.Residue data for calculations
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MolSystemData
|
Molsystem and Chain data for calculations
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NmrCalcStore
|
TopObject for NmrCalc package
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ParameterGroup
|
Group of parameters that belong together. Could serve e.g. to group parameters for successive phases of an annealing protocol.
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PeakListData
|
Nmr PeakList data
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Run
|
Calculation run, collecting input and output.
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RunParameter
|
Run parameter - mainly used for input parameters
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SpectrumData
|
Nmr PeakList data
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SpinSystemData
|
Nmr.SpinSystem data for calculations
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StructureEnsembleData
|
StructureEnsemble data for calculations
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TensorData
|
Data for orientation matrices, order tensors, etc.
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ViolationListData
|
ViolationList used for data
|