#include <gromacs/mdlib/mdatoms.h>

Description

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

Todo:: 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_mdatoms *	mdatoms ()
	Getter.

const t_mdatoms *	mdatoms () const
	Const getter.

void	resizeChargeA (int newSize)
	Resizes memory for charges of FEP state A. More...

void	resizeChargeB (int newSize)
	Resizes memory for charges of FEP state B. More...

Friends
std::unique_ptr< MDAtoms >	makeMDAtoms (FILE *fp, const gmx_mtop_t &mtop, const t_inputrec &ir, bool rankHasPmeGpuTask)
	Builder function.

Member Function Documentation

void gmx::MDAtoms::resizeChargeA ( int newSize )

Resizes memory for charges of FEP state A.

Exceptions

std::bad_alloc If out of memory.

void gmx::MDAtoms::resizeChargeB ( int newSize )

Resizes memory for charges of FEP state B.

Exceptions

std::bad_alloc If out of memory.

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