ekinstate_t Class Reference

#include <gromacs/mdtypes/state.h>

Description

Struct used for checkpointing only.

This struct would not be required with unlimited precision. But because of limited precision, the COM motion removal implementation can cause the kinetic energy in the MD loop to differ by a few bits from the kinetic energy one would determine from state.v.

Public Member Functions
template<gmx::CheckpointDataOperation operation>
void	doCheckpoint (gmx::CheckpointData< operation > checkpointData)
	Allows to read and write checkpoint within modular simulator. More...

Public Attributes
bool	bUpToDate
	Test if all data is up to date.
int	ekin_n
	The number of tensors.
tensor *	ekinh
	Half step Ekin, size ekin_n.
tensor *	ekinf
	Full step Ekin, size ekin_n.
tensor *	ekinh_old
	Half step Ekin of the previous step, size ekin_n.
tensor	ekin_total
	Total kinetic energy.
std::vector< double >	ekinscalef_nhc
	Nose-Hoover Ekin scaling factors for full step Ekin.
std::vector< double >	ekinscaleh_nhc
	Nose-Hoover Ekin scaling factors for half step Ekin.
std::vector< double >	vscale_nhc
	Nose-Hoover velocity scaling factors.
real	dekindl
	dEkin/dlambda, with free-energy
real	mvcos
	Cosine(z) component of the momentum, for viscosity calculations.
bool	hasReadEkinState
	Whether KE terms have been read from the checkpoint. More...

Member Function Documentation

template<gmx::CheckpointDataOperation operation>

template void ekinstate_t::doCheckpoint

(

gmx::CheckpointData< operation >

checkpointData

)

Allows to read and write checkpoint within modular simulator.

Template Parameters

operation

Whether we're reading or writing

Parameters

checkpointData

The CheckpointData object

Member Data Documentation

bool ekinstate_t::hasReadEkinState

Whether KE terms have been read from the checkpoint.

Only used for managing whether the call to compute_globals before we enter the MD loop should compute these quantities fresh, or not.

---

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

• src/gromacs/mdtypes/state.h
• src/gromacs/mdtypes/state.cpp