CpuPmeAtomStorage Class Reference

Inheritance diagram for CpuPmeAtomStorage:

Public Member Functions
	CpuPmeAtomStorage (const bool useIndex)
	~CpuPmeAtomStorage ()
Public Member Functions inherited from PmeAtomStorage
	PmeAtomStorage (const bool useIndex)
virtual	~PmeAtomStorage ()
int	addAtoms (const int natom, const CudaAtom *src, const std::vector< float *> &lambdaArrays)
int	addAtomsWithIndex (const int natom, const CudaAtom *src, const int *index, const std::vector< float *> &lambdaArrays)
void	finish ()
void	clear ()
CudaAtom *	getAtoms ()
float *	getAtomElecFactors (unsigned int iGrid)
void	setupAlch (const SimParameters &simParams)
int *	getPatchPos ()
int	getNumPatches ()
int	getNumAtoms ()
int *	getAtomIndex ()

Additional Inherited Members
Protected Attributes inherited from PmeAtomStorage
CudaAtom *	atom
int *	atomIndex
CudaAtom *	overflowAtom
int *	overflowAtomIndex
std::vector< float * >	atomElecFactorArrays
std::vector< float * >	overflowAtomElecFactorArrays
std::vector< int >	overflowAtomElecFactorCapacities
std::vector< bool >	enabledGrid
unsigned int	totalFactorArrays
bool	alchOn
bool	alchFepOn
bool	alchDecouple

Detailed Description

Definition at line 79 of file ComputePmeCUDAMgr.C.

Constructor & Destructor Documentation

CpuPmeAtomStorage()

CpuPmeAtomStorage::CpuPmeAtomStorage ( const bool  useIndex )

inline

Definition at line 81 of file ComputePmeCUDAMgr.C.

: PmeAtomStorage(useIndex) {}

~CpuPmeAtomStorage()

CpuPmeAtomStorage::~CpuPmeAtomStorage ( )

inline

Definition at line 82 of file ComputePmeCUDAMgr.C.

References PmeAtomStorage::alchOn, PmeAtomStorage::atom, PmeAtomStorage::atomElecFactorArrays, PmeAtomStorage::atomIndex, PmeAtomStorage::overflowAtom, PmeAtomStorage::overflowAtomElecFactorArrays, PmeAtomStorage::overflowAtomIndex, and PmeAtomStorage::totalFactorArrays.

                       {
    if (atom != NULL) dealloc_((void *)atom);
    if (atomIndex != NULL) dealloc_((void *)atomIndex);
    if (overflowAtom != NULL) dealloc_((void *)overflowAtom);
    if (overflowAtomIndex != NULL) dealloc_((void *)overflowAtomIndex);
    if (alchOn) {
      for (unsigned int i = 0; i < totalFactorArrays; ++i) {
        if (atomElecFactorArrays[i] != NULL) dealloc_((void *)(atomElecFactorArrays[i]));
        if (overflowAtomElecFactorArrays[i] != NULL) dealloc_((void *)(overflowAtomElecFactorArrays[i]));
      }
    }
  }

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

• ComputePmeCUDAMgr.C