OutputFile Class Reference

Description

All meta-data that is shared for one output file type for one bias.

Public Member Functions
	OutputFile (const std::string &filename, const std::string &baseTitle, int numBias, int biasIndex)
	Constructor, Set the output base file name and title. More...
void	initializeAwhOutputFile (int subBlockStart, int numSubBlocks, const AwhBiasParams &awhBiasParams, AwhGraphSelection graphSelection, EnergyUnit energyUnit, real kTValue)
	Initializes the output file setup for the AWH output. More...
void	initializeFrictionOutputFile (int subBlockStart, int numSubBlocks, const AwhBiasParams &awhBiasParams, EnergyUnit energyUnit, real kTValue)
	Initializes the output file setup for the fricion output. More...
FILE *	openBiasOutputFile (double time, const gmx_output_env_t *oenv) const
	Opens a single output file for a bias, prints title and legends. More...
void	writeData (const t_enxblock &block, int subBlockStart, FILE *fp) const
	Writes data selected from block to file. More...

Constructor & Destructor Documentation

OutputFile::OutputFile	(	const std::string &	filename,
		const std::string &	baseTitle,
		int	numBias,
		int	biasIndex
	)

Constructor, Set the output base file name and title.

Result is a valid object, but will produce empty output files.

Parameters

[in]	filename	The name for output files, frame time, and possibly bias number, will be added per file/frame.
[in]	baseTitle	The base title of the plot, the bias number might be added.
[in]	numBias	The total number of AWH biases in the system.
[in]	biasIndex	The index of this bias.

Member Function Documentation

void OutputFile::initializeAwhOutputFile	(	int	subBlockStart,
		int	numSubBlocks,
		const AwhBiasParams &	awhBiasParams,
		AwhGraphSelection	graphSelection,
		EnergyUnit	energyUnit,
		real	kTValue
	)

Initializes the output file setup for the AWH output.

Parameters

[in]	subBlockStart	Index of the first sub-block to write in the energy frame.
[in]	numSubBlocks	The total number of sub-blocks in the framw.
[in]	awhBiasParams	The AWH bias parameters.
[in]	graphSelection	Selects which graphs to plot.
[in]	energyUnit	Requested energy unit in output.
[in]	kTValue	kB*T in kJ/mol.

void OutputFile::initializeFrictionOutputFile	(	int	subBlockStart,
		int	numSubBlocks,
		const AwhBiasParams &	awhBiasParams,
		EnergyUnit	energyUnit,
		real	kTValue
	)

Initializes the output file setup for the fricion output.

Initializes the output file setup for the fricion output (note that the filename is not set here).

Parameters

[in]	subBlockStart	Index of the first sub-block to write in the energy frame.
[in]	numSubBlocks	The total number of sub-blocks in the framw.
[in]	awhBiasParams	The AWH bias parameters.
[in]	energyUnit	Requested energy unit in output.
[in]	kTValue	kB*T in kJ/mol.

FILE * OutputFile::openBiasOutputFile	(	double	time,
		const gmx_output_env_t *	oenv
	)		const

Opens a single output file for a bias, prints title and legends.

Parameters

[in]	time	The time for of frame to be written.
[in]	oenv	The output environment.

Returns

the file pointer.

void OutputFile::writeData	(	const t_enxblock &	block,
		int	subBlockStart,
		FILE *	fp
	)		const

Writes data selected from block to file.

Prints data selected by outputFile from block to fp.

Parameters

[in]	block	The energy block with the data to write.
[in]	subBlockStart	The sub-block start index.
[in]	fp	The file pointer.

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

• src/gromacs/gmxana/gmx_awh.cpp