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v1.3.11

Contents:

  • Installing Chemist
  • Chemist Background
  • Developer Documentation
    • Design Documentation
      • Architecture of Chemist
      • Design of the Chemical System Component
      • Design of the AO Basis Set Component
      • Design of the Topology Component
      • Design of the Fragmenting Component
        • Designing the Fragmenting Component
        • Designing the FragmentedBase Class
        • Capping Design
        • Designing the FragmentedNuclei Class
        • Designing the FragmentedMolecule Class
        • Designing the FragmentedChemicalSystem Class
      • Design of the Quantum Mechanics (QM) Component
      • DSL Component
    • Developing the Chemical System Component
    • Creating a New View
    • Understanding the Traits Component
    • Notes on Adding an Operator
    • NWChemEx author documentation
  • Chemist Tutorials
  • C++ API
Chemist
  • Developer Documentation
  • Design Documentation
  • Design of the Fragmenting Component
  • Capping Design
  • View page source

Capping Design

In Designing the Fragmenting Component consideration caps gave rise to the need to represent caps. The capping sub component is charged with representing caps encountered when fragmenting chemical systems.

Overview

  • Capping Architecture
    • What is a Cap?
    • Why Do We Need Caps?
    • Capping Considerations
    • Architecture
    • Summary
  • Designing the Cap Class
    • What is the Cap class?
    • Why do we need the Cap class?
    • Cap class considerations
    • Capping Classes Design
    • Caps Design Summary
  • Designing the CapSet Class
    • What is the CapSet class?
    • Why do we need the CapSet class?
    • CapSet Considerations
    • CapSet Design
    • CapSet Design Summary
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