gpu_batch.hpp File Reference

Run the analysis of a resident frame batch on the device. More...

#include <gpu_residency.hpp>
#include <string>
#include <vector>

Go to the source code of this file.

Classes
struct	gpu::BatchResult

Namespaces
namespace	gpu

Functions
BatchResult	gpu::analyzeResident (const double *xyz, const double *box, int nAtoms, int nFrames, double rc=5.5, const double *boxLow=nullptr, int nBox=3)
	xyz is frame-major, atom, xyz.

Detailed Description

Run the analysis of a resident frame batch on the device.

Coordinates for every accepted frame are uploaded once. The device path is the TUM ice score: linkcell (k)-nearest, the mutual four-nearest graph, primitive six-rings, and the HC/DDC affiliation predicates. CHILL and (q_{lm}) stay on the host. Only cage labels come back.

Definition in file gpu_batch.hpp.