DFset - set of Distribution Functions
Class representing a set of Distribution Functions (RDF, Potential, Potential correction, etc.)
- Properties:
-
- Name
- - Name of the set (typically name of the file the set was read from)
- NTypes
- - Number of different atom types used in the set
- AtomTypes
- - Names of the atom types involved in the set
- Min, Max
- - Range of distance values for non-bonded interaction functions
- Npoints
- - Number of points in non-bonded interaction functions
- DFs
- - List of functions (all functions in the set)
- DFs_NB
- - List of non-bonded interaction functions
- DFs_B
- - List of pairwise bond interaction functions
- DFs_A
- - List of angle-bending bond interaction functions
- NPairBondsExclude, NAngleBondsExclude
- - Two dictionaries defining exclusions for molecular types involved in the DFset
- Methods:
-
- DFset()
- - Construct the object from provided rdf/pot file (recommended way) or from the provided parameters.
- Write()
- - Write the set of functions to the file (.rdf or pot).
- Plot()
- - Plot the set of functions
- Reduce()
- - Compare the set to the provided one and extract similar functions. Useful to extract functions related to one molecule from larger set of functions.
- SetTitle()
- - Set title for the DFset and for every DF of the set to have nice legends in massive plots
- AddCore()
- - Add repulsive core to the Non-bonded potentials and sets Rmin=0
- CutTail(RcutNB)
- - Shorten the range of NB potentials in the set to RcutNB
- ChangeResolution(NewResol)
- - Changes resolution of the set. NewResol - tuple of 3 values (NB, B, A).
- ExtendRange(RcutNB)
- description - Extend the range of NB potentials in the set to RcutNB
- SetPlotProperty(key,value)
- - Set plot-related keyword property for the DFset and for every function of the set. Used for fine control of the pictures in massive plots
Examples:
RDFref=MagicTools.ReadRDF('dmpc.400ns.rdf') - read a set of RDFs, which is and object of the class DFset.
RDFref.Plot() - Plot the functions.
RDFref.Write('RDFref.rdf') - Write the set to the file.
print(RDFref.Name) - Print the specific property of the set (Name)
RDFref.DFs[0] - Access the first function of the set (they are indexed from 0)
RDFref.DFs_B[0] - Access the first pairwise bond related function of the set (they are indexed from 0)
