gmx::ColvarsForceProviderState Struct Reference

#include <gromacs/applied_forces/colvars/colvarsforceprovider.h>

Description

Parameters defining the internal colvars force provider state.

Public Member Functions
void	writeState (KeyValueTreeObjectBuilder kvtBuilder, std::string_view identifier) const
	Write internal colvars data into a key value tree. The entries to the kvt are identified with identifier, so that a variable is indentified with the key "identifier-variablename". More...
void	readState (const KeyValueTreeObject &kvtData, std::string_view identifier)
	Read the internal parameters from the checkpoint file on master. More...

Public Attributes
bool	stateRead_ = false
	Indicate if a colvars state was read.
std::int64_t	nColvarsAtoms_ = 0
	The number of colvars atoms.
rvec *	xOldWhole_ = nullptr
	Last known whole positions of the colvars atoms. More...
std::vector< unsigned char >	colvarStateFile_
	Content of the unformatted Colvars state file.

Static Public Attributes
static const std::string	sc_nColvarsAtomsName_ = "nColvarsAtoms"
	String naming variable holding the number of colvars atoms. More...
static const std::string	sc_xOldWholeName_ = "xOldWhole"
	String naming variable holding the last known whole positions of the colvars atoms. More...
static const std::string	sc_colvarStateFileName_ = "colvarStateFile"
	String naming variable holding the content of the unformatted Colvars state file. More...
static const std::string	sc_colvarStateFileSizeName_ = "colvarStateFileSize"
	String naming variable holding the size of the unformatted Colvars state file. More...

Member Function Documentation

void gmx::ColvarsForceProviderState::readState	(	const KeyValueTreeObject &	kvtData,
		std::string_view	identifier
	)

Read the internal parameters from the checkpoint file on master.

Parameters

[in]	kvtData	holding the checkpoint information
[in]	identifier	identifies the data in a key-value-tree

void gmx::ColvarsForceProviderState::writeState	(	KeyValueTreeObjectBuilder	kvtBuilder,
		std::string_view	identifier
	)		const

Write internal colvars data into a key value tree. The entries to the kvt are identified with identifier, so that a variable is indentified with the key "identifier-variablename".

Parameters

[in]	kvtBuilder	enables writing to the Key-Value-Tree the state is written to
[in]	identifier	denotes the module that is checkpointing the data

Member Data Documentation

const std::string gmx::ColvarsForceProviderState::sc_colvarStateFileName_ = "colvarStateFile"

static

String naming variable holding the content of the unformatted Colvars state file.

Note

Changing this name will break backwards compability for checkpoint file writing.

const std::string gmx::ColvarsForceProviderState::sc_colvarStateFileSizeName_ = "colvarStateFileSize"

static

String naming variable holding the size of the unformatted Colvars state file.

Note

Changing this name will break backwards compability for checkpoint file writing.

const std::string gmx::ColvarsForceProviderState::sc_nColvarsAtomsName_ = "nColvarsAtoms"

static

String naming variable holding the number of colvars atoms.

Note

Changing this name will break backwards compability for checkpoint file writing.

const std::string gmx::ColvarsForceProviderState::sc_xOldWholeName_ = "xOldWhole"

static

String naming variable holding the last known whole positions of the colvars atoms.

Note

Changing this name will break backwards compability for checkpoint file writing.

rvec* gmx::ColvarsForceProviderState::xOldWhole_ = nullptr

Last known whole positions of the colvars atoms.

Todo:

Change the type to a standard one to avoid memory leak.

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

• src/gromacs/applied_forces/colvars/colvarsforceprovider.h
• src/gromacs/applied_forces/colvars/colvarsforceprovider.cpp