//
//  Copyright (C) 2012-2016 Greg Landrum
//   @@ All Rights Reserved @@
//
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <RDGeneral/test.h>
#include <RDGeneral/Invariant.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <RDGeneral/RDLog.h>
#include <vector>
#include <algorithm>
#include <fstream>
#include <sstream>

#include <GraphMol/Descriptors/RDF.h>

void testRDF() {
  std::cout << "=>start test rdf\n";

  std::string pathName = getenv("RDBASE");
  std::string sdfName =
      pathName + "/Code/GraphMol/Descriptors/test_data/PBF_egfr.sdf";

  RDKit::SDMolSupplier reader(sdfName, true, false);
  std::string fName = pathName + "/Code/GraphMol/Descriptors/test_data/RDF.out";

  std::ifstream instrm(fName.c_str());

  std::string line;
  std::vector<std::vector<std::string>> data;

  while (std::getline(instrm, line)) {
    std::string phrase;
    std::vector<std::string> row;
    std::stringstream ss(line);
    while (std::getline(ss, phrase, '\t')) {
      row.push_back(phrase);
    }

    data.push_back(row);
  }

  int nDone = 0;
  while (!reader.atEnd()) {
    RDKit::ROMol *m = reader.next();
    TEST_ASSERT(m);
    std::string nm;
    m->getProp("_Name", nm);

    std::vector<double> drdf;

    RDKit::Descriptors::RDF(*m, drdf, -1);

    std::vector<std::string> myrow = data[nDone];
    std::string inm = myrow[0];
    TEST_ASSERT(inm == nm);

    for (size_t i = 0; i < drdf.size(); i++) {
      double ref = atof(myrow[i + 1].c_str());

      if (fabs(ref) > 1) {
        if (fabs((ref - drdf[i]) / ref) > 0.02) {
          std::cerr << "value mismatch: pos" << i << " " << inm
                    << " dragon: " << ref << " rdkit: " << drdf[i] << std::endl;
        }
      }

      if (fabs(ref) <= 1) {
        if (fabs((ref - drdf[i])) > 0.02) {
          std::cerr << "value mismatch: pos" << i << " " << inm
                    << " dragon: " << ref << " rdkit: " << drdf[i] << std::endl;
        }
      }
      // FIX: this tolerance seems too high
      if (ref > 0.5 && fabs(ref - drdf[i]) / ref >= 0.02) {
        std::cerr << "value mismatch: pos" << i << " " << inm
                  << " dragon: " << ref << " rdkit: " << drdf[i] << " "
                  << fabs(ref - drdf[i]) / ref << std::endl;
      }
      TEST_ASSERT(ref < 0.5 || fabs(ref - drdf[i]) / ref < 0.02);
    }

    delete m;
    ++nDone;
  }

  BOOST_LOG(rdErrorLog) << "test on : " << nDone << " molecules done"
                        << std::endl;
}

int main() {
  RDLog::InitLogs();
  testRDF();
}