DFset - set of Distribution Functions

DF set is an object 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)

Kind

- Kind of functions collected in the set: RDF or POTENTIAL

NTypes

- Number of different atom/bead types used in the set

Types

- Names of the atom/bead types

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

Methods:

DFset()

- Construct the object from provided rdf/pot file (MagiC 2.0 format) or from the provided parameters (old fashion)

Write()

- Write the set of functions to the file ([RDFnPOT].rdf or pot).

Plot()

- Plot the set of functions

Examples:
import DFset - import the class
RDFref=MagicTools.ReadRDF('dmpc.400ns.v2.rdf') - read a set of RDFs, which is and object of the class DFset.
RDFref2=DFset.DFset('dmpc.400ns.v2.rdf') - other way to read the set, giving exactly the same result
RDFref2.Plot() - Plot the functions.
RDFref2.Write('RDFref2.rdf') - Write the set to the file.
RDFref2.Name - Access the specific property of the set (Name)
RDFref2.DFs[0] - Access the first function of the set (they are indexed from 0)
RDFref2.DFs_B[0] - Access the first pairwise bond related function of the set (they are indexed from 0)