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Package: AnnealProtocol


    Data model for annealing protocols
Classes
Data Types
Data Obj Types

Imported Packages:

ccp.api.general.Method,   memops.api.AccessControl,   memops.api.Implementation

Packages Importing molsim.api.AnnealProtocol:

ccp.api.nmr.NmrCalc,   utrecht.api.Haddock

Classes:

Class Description
AnnealProtocol Annealing protocol - describes an annealing / dynamics simulation in general terms.
AnnealProtocolStore Grouping of AnnealProtocols
AnnealStage Annealing stage - one of several consecutive stges.
EnergyTerm Energy term used in a protocol,  with successive scaling factors, refPotentialTerms
PotentialScale Restraint potential scaling
RefPotentialTerm Reference Energy Potential term. Defines the shape of the potential function. May be a term in an existing potential function, or a restraint energy term. May be characterised by parameters. The precise interpretation generally requires reference to the application.
RefTermParameter Parameter that characterises a RefPotentialTerm

Data Obj Types:

Type Description
None

Data Types:

Type Description
ScaleFunction Sttring indicating the function used for scaling.

'linear' means a linear change from intial to final value, with no extra parameters.
'exp' means the function k(n) = K * exp(-n/t) + b
t is given as a shape parameter, while K and b are calculated from the initial and final values.
'power' means the function k(n) = b+ 1/(n + n0)**a
a is given as a shape parameter, and b and n0 are calculated from the initial and final values.

Package guid:

www.ccpn.ac.uk_Fogh_2007-06-05-13:42:05_00002
  Data Model Version 2.0.5
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  Autogenerated by  PyApiDocGen  revision 1.3   on  Mon Mar 26 16:58:19 2012    from data model package  molsim.api.AnnealProtocol   revision 1.35  
  Work done by the CCPN team.
www.ccpn.ac.uk