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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, const std::string &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, const std::string &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.
 
rvecxOldWhole_ = 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,
const std::string &  identifier 
)

Read the internal parameters from the checkpoint file on master.

Parameters
[in]kvtDataholding the checkpoint information
[in]identifieridentifies the data in a key-value-tree
void gmx::ColvarsForceProviderState::writeState ( KeyValueTreeObjectBuilder  kvtBuilder,
const std::string &  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]kvtBuilderenables writing to the Key-Value-Tree the state is written to
[in]identifierdenotes 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.

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