Gromacs
2020.2
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#include <gromacs/mdlib/update.h>
Contains data for update phase.
Classes | |
class | Impl |
pImpled implementation for Update More... | |
Public Member Functions | |
Update (const t_inputrec *ir, BoxDeformation *boxDeformation) | |
Constructor. | |
gmx_stochd_t * | sd () const |
Returns handle to stochd_t struct. | |
PaddedVector< gmx::RVec > * | xp () |
Returns pointer to PaddedVector xp. | |
BoxDeformation * | deform () const |
Returns handle to box deformation class. | |
void | setNumAtoms (int nAtoms) |
Resizes xp. | |