Sails::ResidueData

struct `Sails::ResidueData`

A struct representing the data of a residue.

This struct stores the acceptor and donor maps, acceptor and donor sets, and SNFG shape and color for a residue.

@constructor ResidueData

Parameters

acceptors A vector of acceptor atom sets.
donors A vector of donor atom sets.
snfg_shape The shape of the SNFG symbol e.g. square.
snfg_colour The colour of the SNFG symbol e.g. blue.
preferred_depths A vector of preferred depths for the sugar, e.g. NAG prefers 1 and 2.
anomer The anomeric designation (alpha or beta)
special Whether the residue needs special treatment in the SNFG

Summary

Members	Descriptions
`public std::map< int, std::vector< std::string > >acceptor_map`
`public std::map< int, std::vector< std::string > >donor_map`
`public std::vector<AtomSet>acceptors`
`public std::vector<AtomSet>donors`
`public std::stringsnfg_shape`
`public std::stringsnfg_colour`
`public std::vector< int >preferred_depths`
`public std::stringanomer`
`public boolspecial`
`public std::optional< std::string >wurcs_code`
`publicResidueData() = default`
`public inlineResidueData(const std::vector<AtomSet> & acceptors, const std::vector<AtomSet> & donors, std::string & snfg_shape, std::string & snfg_colour, std::vector< int > & preferred_depths, std::string & anomer, std::string & wurcs, bool special)`

Members

`public std::map< int, std::vector< std::string > >acceptor_map`

`public std::map< int, std::vector< std::string > >donor_map`

`public std::vector<AtomSet>acceptors`

`public std::vector<AtomSet>donors`

`public std::stringsnfg_shape`

`public std::stringsnfg_colour`

`public std::vector< int >preferred_depths`

`public std::stringanomer`

`public boolspecial`

`public std::optional< std::string >wurcs_code`

`publicResidueData() = default`

`public inlineResidueData(const std::vector<AtomSet> & acceptors, const std::vector<AtomSet> & donors, std::string & snfg_shape, std::string & snfg_colour, std::vector< int > & preferred_depths, std::string & anomer, std::string & wurcs, bool special)`

Last modified: 23 November 2024