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Package: NmrCalc


    Nmr-related calculation tracking
Classes
Data Types
Data Obj Types

Imported Packages:

Nmr,   NmrConstraint,   ccp.api.general.Affiliation,   ccp.api.general.DataLocation,   ccp.api.general.Method,   ccp.api.general.Template,   ccp.api.molecule.MolStructure,   ccp.api.molecule.MolSystem,   ccp.api.molecule.Validation,   memops.api.AccessControl,   memops.api.Implementation,   molsim.api.AnnealProtocol,   molsim.api.Symmetry

Packages Importing ccp.api.nmr.NmrCalc:

None

Classes:

Class Description
ConstraintStoreData nmr Calculation data - ConstrantStore and sets of ConstraintLists
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 objects with the same name, code, and groupId (but different serials).
DefaultParameter Default value for run parameter
DerivedListData Nmr.DerivedDataList data
EnergyTerm Energy potential term used in Nmr simulation run
EnergyTermParameter Parameter to further characterise energy term. E.g. correlation time for a restraint derived from relaxation measurements.
ExternalData Unit of data from external file
MatrixData Data in Matrices
MeasurementListData Nmr.MeasurementList data.
MolResidueData MolSystem.Residue data for calculations
MolSystemData Molsystem and Chain data for calculations
NmrCalcStore TopObject for NmrCalc package
PeakListData Nmr PeakList data
Run Calculation run, collecting input and output.
RunParameter Run parameter - mainly used for input parameters
SpectrumData Nmr PeakList data
SpinSystemData Nmr.SpinSystem data for calculations
StructureEnsembleData StructureEnsemble data for calculations
TensorData Data for orientation matrices, order tensors, etc.
ViolationListData ViolationList used for data

Data Obj Types:

Type Description
None

Data Types:

Type Description
IoRole IO role of data (in/out)
Status Calculation status.

Package guid:

www.ccpn.ac.uk_Fogh_2009-04-16-16:23:57_00001
  Data Model Version 2.0.5
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  Work done by the CCPN team.
www.ccpn.ac.uk