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#include "obtest.h"
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <iostream>
#include <string>
#include <vector>
#include <algorithm>
using namespace std;
using namespace OpenBabel;
std::string GetFilename(const std::string &filename)
{
std::string path = TESTDATADIR + filename;
return path;
}
static unsigned int failed = 0;
static unsigned int testCount = 0;
bool doMultiMoleculeFile(const std::string &filename, bool counter = false)
{
std::ifstream ifs;
ifs.open(filename.c_str());
OB_REQUIRE( ifs );
OBMol mol;
OBConversion conv(&ifs, &cout);
OBFormat *format = conv.FormatFromExt(filename.c_str());
OBFormat *canSMI = conv.FindFormat("can");
OBFormat *smi = conv.FindFormat("smi");
OB_REQUIRE(format);
OB_REQUIRE(canSMI);
OB_REQUIRE(smi);
OB_REQUIRE(conv.SetInAndOutFormats(format, canSMI));
string output, roundtrip; // first output string, then the roundtrip
OBMol round2; // result of reading first output as canonical SMILES
OBConversion conv2; // duplicate to prevent having to constantly change formats
OB_REQUIRE(conv2.SetInAndOutFormats(smi, canSMI));
bool result = true;
conv.SetInStream(&ifs);
while (1) {
if (!conv.Read(&mol)) {
// failed read, try again
if (!conv.Read(&mol))
break; // we tried twice, so break
}
testCount++;
if (counter && testCount % 1000 == 0)
cout << testCount << " completed" << endl;
mol.SetTitle("");
output = conv.WriteString(&mol, true); // trim whitespace
OB_REQUIRE(conv2.ReadString(&round2, output));
round2.SetTitle("");
roundtrip = conv2.WriteString(&round2, true);
if (roundtrip != output) {
failed++;
result = false;
if (strcasecmp(output.c_str(), roundtrip.c_str()) != 0)
cout << "Failed roundtrip: \n " << output << " -> \n " << roundtrip << "\n";
else
cout << "Failed aromaticity: \n " << output << "\n";
}
}
return result;
}
int main(int argc, char **argv)
{
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
if (argc == 2) {
OB_ASSERT( doMultiMoleculeFile(argv[1], true) ); cout << "PASSED TESTS: " << testCount - failed << "/" << testCount << endl;
return 0;
}
OB_ASSERT( doMultiMoleculeFile(GetFilename("forcefield.sdf")) );
OB_ASSERT( doMultiMoleculeFile(GetFilename("filterset.sdf")) );
OB_ASSERT( doMultiMoleculeFile(GetFilename("cantest.sdf")) );
// OB_ASSERT( doMultiMoleculeFile(GetFilename("cansmi-roundtrip.smi")) );
cout << "PASSED TESTS: " << testCount - failed << "/" << testCount << endl;
return 0;
}
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