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// $Id$
//
// Copyright (C) 2007 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/RDLog.h>
#include <GraphMol/RDKitBase.h>
#include "FileParsers.h"
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <string>
using namespace RDKit;
void test1() {
BOOST_LOG(rdInfoLog) << "testing basic tpl parsing" << std::endl;
std::string rdbase = getenv("RDBASE");
std::string fName = rdbase + "/Code/GraphMol/FileParsers/test_data/cmpd2.tpl";
RWMol *m;
Conformer conf;
std::string propVal;
m = TPLFileToMol(fName);
TEST_ASSERT(m);
TEST_ASSERT(m->getNumAtoms() == 12);
TEST_ASSERT(m->getNumBonds() == 12);
TEST_ASSERT(m->getNumConformers() == 2);
TEST_ASSERT(m->hasProp(common_properties::_Name));
m->getProp(common_properties::_Name, propVal);
TEST_ASSERT(propVal == "compound 2");
TEST_ASSERT(m->hasProp("Conf_1_Name"));
m->getProp("Conf_1_Name", propVal);
TEST_ASSERT(propVal == "conf 1");
conf = m->getConformer(0);
TEST_ASSERT(feq(conf.getAtomPos(0).x, -1.02))
TEST_ASSERT(feq(conf.getAtomPos(0).y, 0.96))
TEST_ASSERT(feq(conf.getAtomPos(0).z, -0.04))
conf = m->getConformer(1);
TEST_ASSERT(feq(conf.getAtomPos(0).x, -2.02))
TEST_ASSERT(feq(conf.getAtomPos(0).y, 0.96))
TEST_ASSERT(feq(conf.getAtomPos(0).z, -0.04))
delete m;
m = TPLFileToMol(fName, true, true);
TEST_ASSERT(m);
TEST_ASSERT(m->getNumAtoms() == 12);
TEST_ASSERT(m->getNumBonds() == 12);
TEST_ASSERT(m->getNumConformers() == 1);
conf = m->getConformer(0);
TEST_ASSERT(feq(conf.getAtomPos(0).x, -1.02))
TEST_ASSERT(feq(conf.getAtomPos(0).y, 0.96))
TEST_ASSERT(feq(conf.getAtomPos(0).z, -0.04))
delete m;
BOOST_LOG(rdInfoLog) << "done" << std::endl;
}
void test2() {
BOOST_LOG(rdInfoLog) << "testing tpl writing" << std::endl;
std::string rdbase = getenv("RDBASE");
std::string fName = rdbase + "/Code/GraphMol/FileParsers/test_data/cmpd1.tpl";
RWMol *m, *m2;
Conformer conf;
std::string propVal;
m = TPLFileToMol(fName, true, true);
TEST_ASSERT(m);
TEST_ASSERT(m->getNumAtoms() == 18);
TEST_ASSERT(m->getNumBonds() == 18);
TEST_ASSERT(m->getNumConformers() == 9);
TEST_ASSERT(m->hasProp(common_properties::_Name));
m->getProp(common_properties::_Name, propVal);
TEST_ASSERT(propVal == "compound 1");
TEST_ASSERT(m->hasProp("Conf_1_Name"));
m->getProp("Conf_1_Name", propVal);
TEST_ASSERT(propVal == "conf9");
std::stringstream strm;
strm << MolToTPLText(*m, "TPLCharge");
unsigned int line;
m2 = TPLDataStreamToMol(&strm, line);
TEST_ASSERT(m2);
TEST_ASSERT(m2->getNumAtoms() == 18);
TEST_ASSERT(m2->getNumBonds() == 18);
TEST_ASSERT(m2->getNumConformers() == 9);
TEST_ASSERT(m2->hasProp(common_properties::_Name));
m2->getProp(common_properties::_Name, propVal);
TEST_ASSERT(propVal == "compound 1");
TEST_ASSERT(m2->hasProp("Conf_1_Name"));
m2->getProp("Conf_1_Name", propVal);
TEST_ASSERT(propVal == "conformer_1");
std::stringstream strm2;
strm2 << MolToTPLText(*m, "TPLCharge", true);
delete m2;
m2 = TPLDataStreamToMol(&strm2, line, true, true);
TEST_ASSERT(m2);
TEST_ASSERT(m2->getNumAtoms() == 18);
TEST_ASSERT(m2->getNumBonds() == 18);
TEST_ASSERT(m2->getNumConformers() == 8);
TEST_ASSERT(m2->hasProp(common_properties::_Name));
m2->getProp(common_properties::_Name, propVal);
TEST_ASSERT(propVal == "compound 1");
TEST_ASSERT(m2->hasProp("Conf_1_Name"));
m2->getProp("Conf_1_Name", propVal);
TEST_ASSERT(propVal == "conformer_1");
delete m;
delete m2;
BOOST_LOG(rdInfoLog) << "done" << std::endl;
}
int main(int argc, char *argv[]) {
(void)argc;
(void)argv;
RDLog::InitLogs();
test1();
test2();
return 0;
}
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