Fragment Driver

This module is responsible for going from a chemist::ChemicalSystem object to a chemist::FragmentedNuclei object. Generally speaking this occurs by:

Determining the connectivity of the ChemicalSystem
Fragmenting the resulting molecular graph
Find intersections for the fragments
Determine if bonds were broken
Cap the broken bonds

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Property Types

The following is a list of property types that this module satisfies.

ghostfragment::pt::FragmentedNuclei

Module Inputs

This section details the full list of inputs that the module accepts. Inputs that are not listed as optional must have their value set before the module can be run. Inputs can be set manually by calling the module’s change_input function or by passing arguments to a property type.

Quick Reference

The following table provides a quick summary of the inputs available to this module. The columns are:

Key: The key used to retrieve the option,
Default : The initial value, if one exists, and
Description : A human readable description of what the option is used for.

Key	Default	Description
n	1	N/A
System to fragment	N/A	N/A

Detailed Descriptions

The following subsections provide detailed descriptions of each input recognized by this module. The subsection headings are the name of the input. Within each subsection we list:

Description : A human readable description of what the option is used for.
Default Value : The initial value, if one exists.
Optional? : Whether the value must be set inorder for the module to run.
Opaque? : Does the value of the input influence memoization?.
Domain Restrictions : Criteria a value must obey to be deemed valid.

n

Description : N/A
Default Value : 1
Optional? : False
Opaque? : True
Domain Restrictions :
- Type == unsigned short

System to fragment

Description : N/A
Default Value : N/A
Optional? : False
Opaque? : True
Domain Restrictions :
- Type == chemist::ChemicalSystemView<chemist::ChemicalSystem const>

Module Results

This section tabulates the full list of results that the module returns. The columns respectively are:

Key: What the result is called
Type: The C++ type of the result
Description: What the result is/how it was computed.

Note

A given property type will only return a subset of the available results. Additional results can be accessed by using other property types or by using the Module class’s advanced API.

Key	Type	Description
Fragmented Nuclei	chemist::fragmenting::FragmentedNuclei<chemist::Nuclei>	N/A

Submodules

This section details the full list of submodules that the module uses. For each submodule we have listed:

Key : The key used to refer to this particular callback.
Property Type : The property type that the submodule must satisfy.
Description : How the module will use the submodule.

Key	Property Type	Description
Atomic connectivity	ghostfragment::pt::ConnectivityTable	N/A
Cap broken bonds	ghostfragment::pt::CappedFragments	N/A
Find broken bonds	ghostfragment::pt::BrokenBonds	N/A
Fragment builder	ghostfragment::pt::NuclearGraphToFragments	N/A
Intersection finder	ghostfragment::pt::Intersections	N/A
Molecular graph	ghostfragment::pt::NuclearGraph	N/A
N-mer builder	ghostfragment::pt::NuclearGraphToFragments	N/A