Theory and Core Concepts

This section explains the theoretical foundations and core concepts underlying bsym.

Understanding these concepts will help you use bsym more effectively and understand what the code is doing under the hood.

• Configuration Spaces
  • What is a Configuration Space?
  • Mathematical Representation
  • The Configuration and ConfigurationSpace Classes
  • Why Use Abstract Representation?
  • Connecting to Real Structures
• Symmetry Operations
  • What are Symmetry Operations?
  • Matrix and Vector Representation
  • Inverting Symmetry Operations
  • Symmetry Groups
  • Creating Symmetry Groups from Files
• Unique Configuration Enumeration
  • Configuration Equivalence
  • The Enumeration Problem
  • The Algorithm
  • Site Distributions and Composition
• Composition Enumeration
  • The Composition Enumeration Problem
  • Species Exchange Symmetry
  • Partitions and Canonical Compositions
  • Species Mapping and Relabeling
  • The Algorithm