PseudoAtom Struct Reference

Represents a pseudo-atom in the simulation system. More...

Collaboration diagram for PseudoAtom:

Public Member Functions
	PseudoAtom ()
	Default constructor for the PseudoAtom struct.
	PseudoAtom (std::string name, bool framework, double mass, double charge, double polarizability, std::size_t atomicNumber, bool printToPDB, std::string source="")
	Constructs a PseudoAtom with specified parameters.
bool	operator== (const PseudoAtom &other) const

Public Attributes
std::uint64_t	versionNumber {1}
	Version number for serialization compatibility.
std::string	name {"C"}
	The name of the pseudo-atom.
bool	framework {false}
	Indicates if the atom is part of the framework.
double	mass {1.0}
	The mass of the pseudo-atom.
double	charge {0.0}
	The electric charge of the pseudo-atom.
double	polarizability {0.0}
	The polarizability of the pseudo-atom.
std::size_t	atomicNumber {8}
	The atomic number of the pseudo-atom.
std::int64_t	oxidationState {0}
	The oxidation state of the pseudo-atom.
bool	printToPDB {true}
	Flag indicating whether to include the atom in PDB output.
std::string	source {}
	The source of the pseudo-atom data.

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const PseudoAtom &a)
Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, PseudoAtom &a)

Detailed Description

Represents a pseudo-atom in the simulation system.

The PseudoAtom struct encapsulates the properties of an atom used in simulations, including name, mass, charge, polarizability, atomic number, oxidation state, and other attributes. It provides constructors for initializing pseudo-atoms and methods for serialization and comparison.

Constructor & Destructor Documentation

PseudoAtom() [1/2]

PseudoAtom::PseudoAtom ( )

inline

Default constructor for the PseudoAtom struct.

Initializes a PseudoAtom object with default values.

PseudoAtom() [2/2]

PseudoAtom::PseudoAtom ( std::string  name, bool  framework, double  mass, double  charge, double  polarizability, std::size_t  atomicNumber, bool  printToPDB, std::string  source = ""  )

inline

Constructs a PseudoAtom with specified parameters.

Initializes a PseudoAtom with the provided name, framework flag, mass, charge, polarizability, atomic number, printToPDB flag, and source.

Parameters

name	The name of the pseudo-atom.
framework	Indicates if the atom is part of the framework.
mass	The mass of the pseudo-atom.
charge	The electric charge of the pseudo-atom.
polarizability	The polarizability of the pseudo-atom.
atomicNumber	The atomic number of the pseudo-atom.
printToPDB	Flag indicating whether to include the atom in PDB output.
source	The source of the pseudo-atom data.

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The documentation for this struct was generated from the following file:

• src/raspakit/forcefield/pseudo_atom.ixx