Gromacs
2022.2
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#include <gromacs/mdtypes/state.h>
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... | |
template void ekinstate_t::doCheckpoint | ( | gmx::CheckpointData< operation > | checkpointData | ) |
Allows to read and write checkpoint within modular simulator.
operation | Whether we're reading or writing |
checkpointData | The CheckpointData object |
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.