occ::io::CifWriter Class Reference

Writer class for crystallographic information files (CIF) More...

#include <cifwriter.h>

Public Member Functions
void	write (const std::string &filename, const occ::crystal::Crystal &crystal, const std::string &title="")
	Write a Crystal structure to a CIF file.
std::string	to_string (const occ::crystal::Crystal &crystal, const std::string &title="")
	Convert Crystal to CIF string representation.
void	set_precision (int precision)
	Set precision for coordinate output.

Detailed Description

Writer class for crystallographic information files (CIF)

This class provides functionality to write Crystal objects to CIF format using the gemmi library. It's particularly useful for visualizing normalized crystal structures or exporting structure data.

Member Function Documentation

set_precision()

void occ::io::CifWriter::set_precision ( int  precision )

inline

Set precision for coordinate output.

Parameters

precision

Number of decimal places for coordinates (default: 6)

to_string()

std::string occ::io::CifWriter::to_string	(	const occ::crystal::Crystal &	crystal,
		const std::string &	title = ""
	)

Convert Crystal to CIF string representation.

Parameters

crystal	The Crystal object to convert
title	Optional title for the structure (defaults to chemical formula)

Returns

CIF format string

write()

void occ::io::CifWriter::write	(	const std::string &	filename,
		const occ::crystal::Crystal &	crystal,
		const std::string &	title = ""
	)

Write a Crystal structure to a CIF file.

Parameters

filename	Path to the output CIF file
crystal	The Crystal object to write
title	Optional title for the structure (defaults to chemical formula)

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

• /home/runner/work/occ/occ/include/occ/io/cifwriter.h