Program Listing for File common.h

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#pragma once

#include <vector>
#include <string>
#include <iostream>
#include "version.h"
#include "neighbor_list.h"
#include "AtomMap.h"

#include "tensorflow/core/platform/env.h"
#include "tensorflow/core/public/session.h"
#include "tensorflow/core/public/version.h"
#include <tensorflow/core/graph/default_device.h>
#include <tensorflow/core/graph/graph_def_builder.h>


namespace deepmd{

#if TF_MAJOR_VERSION >= 2 && TF_MINOR_VERSION >= 2
typedef tensorflow::tstring STRINGTYPE;
#else
typedef std::string STRINGTYPE;
#endif

#ifdef HIGH_PREC
typedef double VALUETYPE;
typedef double ENERGYTYPE;
#else
typedef float  VALUETYPE;
typedef double ENERGYTYPE;
#endif

struct NeighborListData
{
  std::vector<int > ilist;
  std::vector<std::vector<int> > jlist;
  std::vector<int > numneigh;
  std::vector<int* > firstneigh;
public:
  void copy_from_nlist(const InputNlist & inlist);
  void shuffle(const std::vector<int> & fwd_map);
  void shuffle(const deepmd::AtomMap<VALUETYPE> & map);
  void shuffle_exclude_empty(const std::vector<int> & fwd_map);
  void make_inlist(InputNlist & inlist);
};

bool
model_compatable(
    std::string & model_version);

void
select_by_type(std::vector<int> & fwd_map,
           std::vector<int> & bkw_map,
           int & nghost_real,
           const std::vector<VALUETYPE> & dcoord_,
           const std::vector<int> & datype_,
           const int & nghost,
           const std::vector<int> & sel_type_);

void
select_real_atoms(std::vector<int> & fwd_map,
          std::vector<int> & bkw_map,
          int & nghost_real,
          const std::vector<VALUETYPE> & dcoord_,
          const std::vector<int> & datype_,
          const int & nghost,
          const int & ntypes);

template<typename VT>
void
select_map(std::vector<VT> & out,
       const std::vector<VT > & in,
       const std::vector<int > & fwd_map,
       const int & stride);

template<typename VT>
void
select_map(typename std::vector<VT >::iterator out,
       const typename std::vector<VT >::const_iterator in,
       const std::vector<int > & fwd_map,
       const int & stride);

template<typename VT>
void
select_map_inv(std::vector<VT> & out,
       const std::vector<VT > & in,
       const std::vector<int > & fwd_map,
       const int & stride);

template<typename VT>
void
select_map_inv(typename std::vector<VT >::iterator out,
       const typename std::vector<VT >::const_iterator in,
       const std::vector<int > & fwd_map,
       const int & stride);

void
get_env_nthreads(int & num_intra_nthreads,
         int & num_inter_nthreads);

struct
tf_exception: public std::exception {
};

void
check_status(
    const tensorflow::Status& status);

std::string
name_prefix(
    const std::string & name_scope);

template<typename VT>
VT
session_get_scalar(
    tensorflow::Session* session,
    const std::string name,
    const std::string scope = "");

template<typename VT>
void
session_get_vector(
    std::vector<VT> & o_vec,
    tensorflow::Session* session,
    const std::string name_,
    const std::string scope = "");

int
session_input_tensors (std::vector<std::pair<std::string, tensorflow::Tensor>> & input_tensors,
               const std::vector<VALUETYPE> &   dcoord_,
               const int &          ntypes,
               const std::vector<int> &     datype_,
               const std::vector<VALUETYPE> &   dbox,
               const VALUETYPE &        cell_size,
               const std::vector<VALUETYPE> &   fparam_,
               const std::vector<VALUETYPE> &   aparam_,
               const deepmd::AtomMap<VALUETYPE>&atommap,
               const std::string        scope = "");

int
session_input_tensors (std::vector<std::pair<std::string, tensorflow::Tensor>> & input_tensors,
               const std::vector<VALUETYPE> &   dcoord_,
               const int &          ntypes,
               const std::vector<int> &     datype_,
               const std::vector<VALUETYPE> &   dbox,
               InputNlist &     dlist,
               const std::vector<VALUETYPE> &   fparam_,
               const std::vector<VALUETYPE> &   aparam_,
               const deepmd::AtomMap<VALUETYPE>&atommap,
               const int            nghost,
               const int            ago,
               const std::string        scope = "");
}