Base class to load simple structure files such as XYZ, AAM, PQR etc. More...

#include <io.h>

Inheritance diagram for Faunus::StructureFileReader:

Public Member Functions
ParticleVector &	load (std::istream &stream)
	Load entire stream and populate data.

ParticleVector &	load (std::string_view filename)

Public Attributes
ParticleVector	particles

Point	box_length = Point::Zero()

std::vector< std::string >	comments

bool	prefer_charges_from_file
	If applicable, prefer charges from AAM file over `AtomData` More...

bool	box_dimension_support = false

bool	particle_charge_support = false

bool	particle_radius_support = false

Protected Member Functions
void	getNextLine (std::istream &stream, std::string &destination, const std::string &comment_identifiers)
	Helper function to forward stream. More...

void	handleChargeMismatch (Particle &particle, int atom_index) const
	Policy if charge mismatch.

Static Protected Member Functions
static size_t	getNumberOfAtoms (const std::string &line)
	Helper function to extract N.

static void	handleRadiusMismatch (const Particle &particle, double radius, int atom_index)
	Policy if radius mismatch.

Protected Attributes
size_t	expected_number_of_particles = 0

Detailed Description

Base class to load simple structure files such as XYZ, AAM, PQR etc.

Member Function Documentation

void Faunus::StructureFileReader::getNextLine	(	std::istream &	stream,
		std::string &	destination,
		const std::string &	comment_identifiers
	)

protected

Helper function to forward stream.

Parameters

stream	Stream to operate on
destination	Destination string for loaded line
comment_identifiers	Array of characters used to identify comment lines, e.g. "#", ";" etc.

Exceptions

If	line cannot be loaded

If the first character in the loaded line matches any character in comment_identifiers, the line will be ignored and the next will be loaded.

bool Faunus::StructureFileReader::prefer_charges_from_file

Initial value:

=

true

If applicable, prefer charges from AAM file over AtomData

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