Program Listing for File AtomMap.h

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// SPDX-License-Identifier: LGPL-3.0-or-later
#pragma once

#include <vector>

namespace deepmd {
class AtomMap {
 public:
  AtomMap();
  AtomMap(const std::vector<int>::const_iterator in_begin,
          const std::vector<int>::const_iterator in_end);
  template <typename VALUETYPE>
  void forward(typename std::vector<VALUETYPE>::iterator out,
               const typename std::vector<VALUETYPE>::const_iterator in,
               const int stride = 1,
               const int nframes = 1,
               const int nall = 0) const;
  template <typename VALUETYPE>
  void backward(typename std::vector<VALUETYPE>::iterator out,
                const typename std::vector<VALUETYPE>::const_iterator in,
                const int stride = 1,
                const int nframes = 1,
                const int nall = 0) const;
  const std::vector<int>& get_type() const { return atype; }
  const std::vector<int>& get_fwd_map() const { return fwd_idx_map; }
  const std::vector<int>& get_bkw_map() const { return idx_map; }

 private:
  std::vector<int> idx_map;
  std::vector<int> fwd_idx_map;
  std::vector<int> atype;
};
}  // namespace deepmd