gmx::QMMMForceProviderState Class Reference

#include <gromacs/applied_forces/qmmm/qmmmforceproviderstate.h>

Description

Class defining the internal QMMM force provider state.

Public Member Functions
	QMMMForceProviderState ()=default
	Default constructor.
void	writeState (KeyValueTreeObjectBuilder kvtBuilder, std::string_view identifier) const
	Write internal QMMM 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...
bool	isStateRead () const
	Returns whether a QMMM state was read from checkpoint. More...
const RVec &	qmTrans () const
	Returns QMMM atoms translation vector. More...
void	setQMTrans (const RVec &qmTrans)
	Sets QM translation vector. More...

Member Function Documentation

bool gmx::QMMMForceProviderState::isStateRead ( ) const

inline

Returns whether a QMMM state was read from checkpoint.

Returns

true if state was read, false otherwise

const RVec& gmx::QMMMForceProviderState::qmTrans ( ) const

inline

Returns QMMM atoms translation vector.

Returns

stored QM translation vector

void gmx::QMMMForceProviderState::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::QMMMForceProviderState::setQMTrans ( const RVec &  qmTrans )

inline

Sets QM translation vector.

Parameters

[in]

qmTrans

QM translation vector to set

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

Write internal QMMM 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

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

• src/gromacs/applied_forces/qmmm/qmmmforceproviderstate.h
• src/gromacs/applied_forces/qmmm/qmmmforceproviderstate.cpp