Program Listing for File coord.h

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

#include "region.h"

namespace deepmd {

// normalize coords
template <typename FPTYPE>
void normalize_coord_cpu(FPTYPE* coord,
                         const int natom,
                         const deepmd::Region<FPTYPE>& region);

// copy coordinates
// outputs:
//  out_c, out_t, mapping, nall
// inputs:
//  in_c, in_t, nloc, mem_nall, rc, region
//  mem_nall is the size of allocated memory for out_c, out_t, mapping
// returns
//  0: succssful
//  1: the memory is not large enough to hold all copied coords and types.
//     i.e. nall > mem_nall
template <typename FPTYPE>
int copy_coord_cpu(FPTYPE* out_c,
                   int* out_t,
                   int* mapping,
                   int* nall,
                   const FPTYPE* in_c,
                   const int* in_t,
                   const int& nloc,
                   const int& mem_nall,
                   const float& rcut,
                   const deepmd::Region<FPTYPE>& region);

// compute cell information
// output:
// cell_info:
// nat_stt,ncell,ext_stt,ext_end,ngcell,cell_shift,cell_iter,total_cellnum,loc_cellnum
// input:
// boxt
template <typename FPTYPE>
void compute_cell_info(int* cell_info,
                       const float& rcut,
                       const deepmd::Region<FPTYPE>& region);

#if GOOGLE_CUDA || TENSORFLOW_USE_ROCM
// normalize coords
// output:
// coord
// input:
// natom, box_info: boxt, rec_boxt
template <typename FPTYPE>
void normalize_coord_gpu(FPTYPE* coord,
                         const int natom,
                         const deepmd::Region<FPTYPE>& region);

// copy coordinates
// outputs:
//  out_c, out_t, mapping, nall,
//  int_data(temp cuda
//  memory):idx_map,idx_map_noshift,temp_idx_order,loc_cellnum_map,total_cellnum_map,mask_cellnum_map,
//                             cell_map,cell_shift_map,sec_loc_cellnum_map,sec_total_cellnum_map,loc_clist
// inputs:
//  in_c, in_t, nloc, mem_nall, loc_cellnum, total_cellnum, cell_info,
// box_info     mem_nall is the size of allocated memory for out_c, out_t,
// mapping
// returns
//  0: succssful
//  1: the memory is not large enough to hold all copied coords and types.
//     i.e. nall > mem_nall
template <typename FPTYPE>
int copy_coord_gpu(FPTYPE* out_c,
                   int* out_t,
                   int* mapping,
                   int* nall,
                   int* int_data,
                   const FPTYPE* in_c,
                   const int* in_t,
                   const int& nloc,
                   const int& mem_nall,
                   const int& loc_cellnum,
                   const int& total_cellnum,
                   const int* cell_info,
                   const deepmd::Region<FPTYPE>& region);
#endif  // GOOGLE_CUDA || TENSORFLOW_USE_ROCM

}  // namespace deepmd