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//
// Copyright (c) 2016, Guillaume GODIN
// @@ 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/GETAWAY.h>
void testGETAWAY() {
std::cout << "=>start test GETAWAY\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/GETAWAY.new.out";
std::ifstream instrm(fName.c_str());
// std::string ofName =
// pathName + "/Code/GraphMol/Descriptors/test_data/GETAWAY.new.out";
// std::ofstream outstrm(ofName.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()) {
// if (nDone > 10) {
// break;
// }
RDKit::ROMol *m = reader.next();
TEST_ASSERT(m);
std::string nm;
m->getProp("_Name", nm);
std::vector<double> dgetaway;
RDKit::Descriptors::GETAWAY(*m, dgetaway);
std::vector<std::string> myrow = data[nDone];
std::string inm = myrow[0];
TEST_ASSERT(inm == nm);
// std::cout << "\n";
// int numAtoms = m->getNumAtoms();
// std::cout << "number of Atoms : " << numAtoms << "\n";
// outstrm << nm << "\t";
for (int i = 0; i < 273; i++) {
double ref = atof(myrow[i + 1].c_str());
if (fabs(ref) > 1) {
if (fabs((ref - dgetaway[i]) / ref) > 0.01) {
std::cerr << "value mismatch: pos" << i << " " << inm
<< " dragon: " << ref << " rdkit: " << dgetaway[i]
<< std::endl;
}
}
if (fabs(ref) <= 1) {
if (fabs(ref - dgetaway[i]) > 0.02) {
std::cerr << "value mismatch: pos" << i << " " << inm
<< " dragon: " << ref << " rdkit: " << dgetaway[i]
<< std::endl;
}
}
// if (i != 0) outstrm << "\t";
// outstrm << dgetaway[i];
TEST_ASSERT(fabs(ref - dgetaway[i]) < 0.05);
}
// outstrm << "\n";
delete m;
++nDone;
// if (nDone > 50) break;
}
BOOST_LOG(rdErrorLog) << "test on : " << nDone << " molecules done"
<< std::endl;
}
int main() {
RDLog::InitLogs();
testGETAWAY();
}
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