gmx::H5md Class Reference

#include <gromacs/fileio/h5md.h>

Description

Manager of an H5MD filehandle. The class is designed to read/write data according to de Buyl et al., 2014 (https://doi.org/10.1016/j.cpc.2014.01.018) and https://www.nongnu.org/h5md/h5md.html.

Public Member Functions
	H5md (const std::filesystem::path &fileName, const H5mdFileMode mode)
	Open an H5MD file and manage its filehandle. More...
	H5md (const H5md &)=delete
H5md &	operator= (const H5md &)=delete
	H5md (H5md &&)=delete
H5md &	operator= (H5md &&)=delete
void	flush (bool throwExceptionUponError=true)
	Write all unwritten data to the file. More...
void	setAuthor (const std::string &authorName)
	Set the author name attribute in the H5MD file. More...
std::optional< std::string >	author ()
	Get the author name attribute from the H5MD file. More...
void	setCreatorProgramName (const std::string &creatorName)
	Set the name of the creating program as an attribute in the H5MD file. More...
std::optional< std::string >	creatorProgramName ()
	Get the name of the creating program attribute from the H5MD file. More...
void	setCreatorProgramVersion (const std::string &version)
	Set the version of the creating program as an attribute in the H5MD file. More...
std::optional< std::string >	creatorProgramVersion ()
	Get the version of the creating program attribute from the H5MD file. More...

Constructor & Destructor Documentation

gmx::H5md::H5md	(	const std::filesystem::path &	fileName,
		const H5mdFileMode	mode
	)

Open an H5MD file and manage its filehandle.

Parameters

[in]	fileName	Name of the file to open. The same as the file path.
[in]	mode	The mode to open the file.

Exceptions

FileIOError

if fileName is specified and the file cannot be opened.

Member Function Documentation

std::optional< std::string > gmx::H5md::author

(

)

Get the author name attribute from the H5MD file.

Returns

the author name if the attribute was set.

std::optional< std::string > gmx::H5md::creatorProgramName

(

)

Get the name of the creating program attribute from the H5MD file.

Returns

The creator name, i.e. the name of the program that created the file, if the attribute was set.

std::optional< std::string > gmx::H5md::creatorProgramVersion

(

)

Get the version of the creating program attribute from the H5MD file.

Returns

the version if the attribute was set.

void gmx::H5md::flush

(

bool

throwExceptionUponError = true

)

Write all unwritten data to the file.

Parameters

[in]

throwExceptionUponError

Whether to throw an exception if an error occurs. Assumes a valid file_ identifier.

Exceptions

FileIOError

If there were errors during flushing (and throwExceptionUponError is true).

void gmx::H5md::setAuthor

(

const std::string &

authorName

)

Set the author name attribute in the H5MD file.

Parameters

[in]

authorName

The author name.

Exceptions

FileIOError

If the author name attribute could not be set.

void gmx::H5md::setCreatorProgramName

(

const std::string &

creatorName

)

Set the name of the creating program as an attribute in the H5MD file.

Parameters

[in]

creatorName

The creator name, i.e. the name of the program that created the file.

Exceptions

FileIOError

If the creator name attribute could not be set.

void gmx::H5md::setCreatorProgramVersion

(

const std::string &

version

)

Set the version of the creating program as an attribute in the H5MD file.

Parameters

[in]

version

The version.

Exceptions

FileIOError

If the version attribute could not be set.

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

• src/gromacs/fileio/h5md.h
• src/gromacs/fileio/h5md.cpp