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gmx::MDAtoms Class Reference

#include <gromacs/mdlib/mdatoms.h>


Contains a C-style t_mdatoms while managing some of its memory with C++ vectors with allocators.

The group-scheme kernels need to use a plain C-style t_mdatoms, so this type combines that with the memory management needed for efficient PME on GPU transfers.

Refactor this class and rename MDAtoms once the group scheme is removed.

Public Member Functions

 MDAtoms ()
t_mdatomsmdatoms ()
void resize (int newSize)
 Resizes memory. More...
void reserve (int newCapacity)
 Reserves memory. More...


std::unique_ptr< MDAtomsmakeMDAtoms (FILE *fp, const gmx_mtop_t &mtop, const t_inputrec &ir, bool useGpuForPme)
 Builder function.

Member Function Documentation

void gmx::MDAtoms::reserve ( int  newCapacity)

Reserves memory.

std::bad_allocIf out of memory.
void gmx::MDAtoms::resize ( int  newSize)

Resizes memory.

std::bad_allocIf out of memory.

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