gmx::MDAtoms Class Reference

#include <gromacs/mdlib/mdatoms.h>

Description

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.

Todo:

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

Public Member Functions
	MDAtoms ()
	Constructor.
t_mdatoms *	mdatoms ()
	Getter.
void	resize (int newSize)
	Resizes memory. More...
void	reserve (int newCapacity)
	Reserves memory. More...

Friends
std::unique_ptr< MDAtoms >	makeMDAtoms (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.

Exceptions

std::bad_alloc

If out of memory.

void gmx::MDAtoms::resize

(

int

newSize

)

Resizes memory.

Exceptions

std::bad_alloc

If out of memory.

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

• src/gromacs/mdlib/mdatoms.h
• src/gromacs/mdlib/mdatoms.cpp