stormm::chemistry::SelectionItem Class Reference

The quantum of an atom mask: a specific name, or a numerical range, of atoms or residues. A vector of these composes one part of an atom mask. Multiple masks combine according to additional operators (not '!', and '&', as well as or '|') in order to compile a single ambmask. This struct is unguarded. More...

#include <atommask.h>

Collaboration diagram for stormm::chemistry::SelectionItem:

Public Member Functions
	SelectionItem (const SelectionItemKind kind_in, const char4 name_in, const std::vector< WildCardKind > &wildcards_in)
	Initialization for this struct makes it simpler to create an array of such objects and be assured that they will not direct mask formulation until filled.
	SelectionItem (const SelectionItemKind kind_in, const int begin_in, const int end_in=INT_MIN)

Public Attributes
SelectionItemKind	kind
	Indicates the type of selection, i.e. atom name.
char4	name
std::vector< WildCardKind >	wildcards
	Indicators of wildcards in the name.
int	scan_begin
	Point at which to begin the scan.
int	scan_end
	Point at which to end the scan.

Detailed Description

The quantum of an atom mask: a specific name, or a numerical range, of atoms or residues. A vector of these composes one part of an atom mask. Multiple masks combine according to additional operators (not '!', and '&', as well as or '|') in order to compile a single ambmask. This struct is unguarded.

Constructor & Destructor Documentation

SelectionItem()

stormm::chemistry::SelectionItem::SelectionItem	(	const SelectionItemKind	kind_in,
		const char4	name_in,
		const std::vector< WildCardKind > &	wildcards_in )

Initialization for this struct makes it simpler to create an array of such objects and be assured that they will not direct mask formulation until filled.

Overloaded:

• Takes a kind and a name
• Takes a kind and up to two numbers (the second defaults to the C-standard minimum int value, to ensure that it is less than or equal to the first number which will indicate that it should then be set to the last atom in the system)

Member Data Documentation

name

char4 stormm::chemistry::SelectionItem::name

The (perhaps codified) name to look for, e.g. of an atom or residue

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The documentation for this class was generated from the following files:

• src/Chemistry/atommask.h
• src/Chemistry/atommask.cpp