gpu_batch.hpp

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#ifndef SEAMS_GPU_BATCH_H_
#define SEAMS_GPU_BATCH_H_
 
#include <gpu_residency.hpp>
 
#include <string>
#include <vector>

 
namespace gpu {
 
struct BatchResult {
  Plan plan;
  std::vector<int> sixCount;
  std::vector<int> atomHc;  // 1 if the atom sits on an HC-affiliated ring
  std::vector<int> atomDdc; // 1 if the atom sits on a DDC-affiliated ring
  std::vector<int> nRings;  // per frame
  int ringsDropped = 0;
  double uploadMs = 0.0;
  double computeMs = 0.0;
  double downloadMs = 0.0;
  std::string error;
};

BatchResult analyzeResident(const double *xyz, const double *box, int nAtoms,
                            int nFrames, double rc = 5.5,
                            const double *boxLow = nullptr, int nBox = 3);
 
} // namespace gpu
 
#endif