tum_offload.hpp

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//-----------------------------------------------------------------------------------
// d-SEAMS - Deferred Structural Elucidation Analysis for Molecular Simulations
//
// Copyright (c) 2018--present d-SEAMS core team
//
// SPDX-License-Identifier: MIT
//-----------------------------------------------------------------------------------
 
#ifndef SEAMS_TUM_OFFLOAD_H_
#define SEAMS_TUM_OFFLOAD_H_
 
#include <vector>

 
namespace tum {
 
struct CageCounts {
  int nSix = 0;
  int nHcRings = 0;
  int nDdcRings = 0;
  int nHcAtoms = 0;
  int nDdcAtoms = 0;
  int ringsDropped = 0;
  bool usedDevice = false;
  std::vector<int> atomHc;
  std::vector<int> atomDdc;
};

[[nodiscard]] bool preferOffload();

[[nodiscard]] CageCounts hostCageCounts(
    const std::vector<std::vector<int>> &nList);

[[nodiscard]] CageCounts specializedCageCounts(
    const std::vector<std::vector<int>> &nList);

[[nodiscard]] CageCounts cageCounts(const std::vector<std::vector<int>> &nList);
 
} // namespace tum
 
#endif