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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 needed a plain C-style t_mdatoms, so this type combines that with the memory management needed for efficient PME on GPU transfers. The mdatoms_ member should be removed.

Public Member Functions

t_mdatomsmdatoms ()
const t_mdatomsmdatoms () const
 Const getter.
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 rankHasPmeGpuTask)
 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: