PLMD::metatomic::vesin Namespace Reference

Namespaces
namespace	cpu
namespace	cuda

Classes
class	BoundingBox
struct	CellShift
	A cell shift represents the displacement along cell axis between the actual position of an atom and a periodic image of this atom. More...
struct	Matrix
struct	Vector
struct	VesinDevice
	Represents a device on which data can be allocated. More...
struct	VesinNeighborList
	The actual neighbor list. More...
struct	VesinOptions
	Options for a neighbor list calculation. More...

Enumerations
enum	VesinAlgorithm { VesinAutoAlgorithm = 0 , VesinBruteForce = 1 , VesinCellList = 2 }
	Algorithm to use for neighbor list construction. More...
enum	VesinDeviceKind { VesinUnknownDevice = 0 , VesinCPU = 1 , VesinCUDA = 2 }
	Device on which the data can be. More...

Functions
Vector	operator* (double scalar, Vector vector)
Vector	operator* (Matrix matrix, Vector vector)
Vector	operator* (Vector vector, double scalar)
Vector	operator* (Vector vector, Matrix matrix)
CellShift	operator+ (CellShift a, CellShift b)
Vector	operator+ (Vector u, Vector v)
CellShift	operator- (CellShift a, CellShift b)
Vector	operator- (Vector u, Vector v)
void VESIN_API	vesin_free (struct VesinNeighborList *neighbors)
	Free all allocated memory inside a VesinNeighborList, according the it's device.
int VESIN_API	vesin_neighbors (const double(*points)[3], size_t n_points, const double box[3][3], const bool periodic[3], VesinDevice device, struct VesinOptions options, struct VesinNeighborList *neighbors, const char **error_message)
	Compute a neighbor list.

Enumeration Type Documentation

VesinAlgorithm

enum PLMD::metatomic::vesin::VesinAlgorithm

Algorithm to use for neighbor list construction.

Enumerator
VesinAutoAlgorithm	Automatically select algorithm based on system characteristics (number of points, size of the box, …), this is the default and recommended option.
VesinBruteForce	Brute-force O(n^2) algorithm, this requires minimum image convention in CUDA, and is not available on CPU.
VesinCellList	Cell list algorithm with O(n) scaling.

VesinDeviceKind

enum PLMD::metatomic::vesin::VesinDeviceKind

Device on which the data can be.

Enumerator
VesinUnknownDevice	Unknown device, used for default initialization and to indicate no allocated data.
VesinCPU	CPU device.
VesinCUDA

Function Documentation

operator*() [1/4]

Vector PLMD::metatomic::vesin::operator* ( double scalar, Vector vector )

inline

operator*() [2/4]

Vector PLMD::metatomic::vesin::operator* ( Matrix matrix, Vector vector )

inline

operator*() [3/4]

Vector PLMD::metatomic::vesin::operator* ( Vector vector, double scalar )

inline

operator*() [4/4]

Vector PLMD::metatomic::vesin::operator* ( Vector vector, Matrix matrix )

inline

operator+() [1/2]

CellShift PLMD::metatomic::vesin::operator+ ( CellShift a, CellShift b )

inline

operator+() [2/2]

Vector PLMD::metatomic::vesin::operator+ ( Vector u, Vector v )

inline

operator-() [1/2]

CellShift PLMD::metatomic::vesin::operator- ( CellShift a, CellShift b )

inline

operator-() [2/2]

Vector PLMD::metatomic::vesin::operator- ( Vector u, Vector v )

inline

vesin_free()

void VESIN_API PLMD::metatomic::vesin::vesin_free

(

struct VesinNeighborList *

neighbors

)

Free all allocated memory inside a VesinNeighborList, according the it's device.

vesin_neighbors()

int VESIN_API PLMD::metatomic::vesin::vesin_neighbors	(	const double(*)	points[3],
		size_t	n_points,
		const double	box[3][3],
		const bool	periodic[3],
		VesinDevice	device,
		struct VesinOptions	options,
		struct VesinNeighborList *	neighbors,
		const char **	error_message )

Compute a neighbor list.

The data is returned in a VesinNeighborList. For an initial call, the VesinNeighborList should be zero-initialized (or default-initalized in C++). The VesinNeighborList can be re-used across calls to this functions to re-use memory allocations, and once it is no longer needed, users should call vesin_free to release the corresponding memory.

Parameters

points	positions of all points in the system;
n_points	number of elements in the points array
box	bounding box for the system. If the system is non-periodic, this is ignored. This should contain the three vectors of the bounding box, one vector per row of the matrix.
periodic	is the system using periodic boundary conditions? This
device	device where the points and box data is allocated.
options	options for the calculation
neighbors	non-NULL pointer to VesinNeighborList that will be used to store the computed list of neighbors.
error_message	Pointer to a char* that wil be set to the error message if this function fails. This does not need to be freed when no longer needed.