Gromacs
2020.1
|
pImpled implementation for Update
Public Member Functions | |
Impl (const t_inputrec *ir, BoxDeformation *boxDeformation) | |
Constructor. | |
~Impl ()=default | |
Destructor. | |
Public Attributes | |
std::unique_ptr< gmx_stochd_t > | sd |
stochastic dynamics struct | |
PaddedVector< RVec > | xp |
xprime for constraint algorithms | |
BoxDeformation * | deform = nullptr |
Box deformation handler (or nullptr if inactive). | |