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Canonconsistent and canonstable tests updated to new framework.

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This commit is contained in:
Noel O'Boyle
2013-05-27 21:13:00 +01:00
parent 8c660c3393
commit 198c611ceb
3 changed files with 37 additions and 65 deletions
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test/CMakeLists.txt
+3 -1
View File
@@ -10,10 +10,12 @@ add_definitions(-DFORMATDIR="\\"${openbabel_BINARY_DIR}/lib${LIB_SUFFIX}/\\"")
################ Add new tests here
set (cpptests
automorphism builder
automorphism builder canonconsistent canonstable
)
set (automorphism_parts 1 2 3 4 5 6 7 8 9 10)
set (builder_parts 1 2 3 4 5)
set (canonconsistent_parts 1 2 3)
set (canonstable_parts 1)
##################################
foreach(cpptest ${cpptests})
test/canonconsistenttest.cpp
+31 -23
View File
@@ -10,16 +10,7 @@
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)
bool mdoMultiMoleculeFile(const std::string &filename)
{
std::ifstream ifs;
ifs.open(filename.c_str());
@@ -43,6 +34,9 @@ bool doMultiMoleculeFile(const std::string &filename, bool counter = false)
bool result = true;
conv.SetInStream(&ifs);
int testCount = 0;
int failed = 0;
while (1) {
if (!conv.Read(&mol)) {
// failed read, try again
@@ -50,7 +44,7 @@ bool doMultiMoleculeFile(const std::string &filename, bool counter = false)
break; // we tried twice, so break
}
testCount++;
if (counter && testCount % 1000 == 0)
if (testCount % 1000 == 0)
cout << testCount << " completed" << endl;
mol.SetTitle("");
@@ -67,32 +61,46 @@ bool doMultiMoleculeFile(const std::string &filename, bool counter = false)
cout << "Failed aromaticity: \n " << output << "\n";
}
}
cout << "PASSED TESTS: " << testCount - failed << "/" << testCount << endl;
return result;
}
int main(int argc, char **argv)
int canonconsistenttest(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
#endif
if (argc == 2) {
OB_ASSERT( doMultiMoleculeFile(argv[1], true) ); cout << "PASSED TESTS: " << testCount - failed << "/" << testCount << endl;
return 0;
switch(choice) {
case 1:
OB_ASSERT( mdoMultiMoleculeFile(OBTestUtil::GetFilename("forcefield.sdf")) );
break;
case 2:
OB_ASSERT( mdoMultiMoleculeFile(OBTestUtil::GetFilename("filterset.sdf")) );
break;
case 3:
OB_ASSERT( mdoMultiMoleculeFile(OBTestUtil::GetFilename("cantest.sdf")) );
break;
default:
cout << "Test numer " << choice << " does not exist!\n";
return -1;
}
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;
}
test/canonstabletest.cpp
+3 -41
View File
@@ -2,56 +2,18 @@
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
/*
#include <openbabel/graphsym.h>
#include <openbabel/stereo/tetrahedral.h>
#include <openbabel/canon.h>
*/
#include <iostream>
#include <vector>
#include <algorithm>
std::string GetFilename(const std::string &filename)
{
std::string path = TESTDATADIR + filename;
return path;
}
using std::cout;
using std::endl;
using namespace OpenBabel;
bool testCanSmiles(const std::string &smiles, const std::string &stable_cansmiles)
int canonstabletest(int argc, char *argv[])
{
cout << " Testing: " << smiles << endl;
// read a smiles string
OBMol mol;
OBConversion canConv, smiConv;
OB_REQUIRE( canConv.SetInFormat("smi") );
OB_REQUIRE( canConv.SetOutFormat("can") );
OB_REQUIRE( smiConv.SetOutFormat("smi") );
// read a smiles string
OB_REQUIRE( canConv.ReadString(&mol, smiles) );
// get can smiles
std::string cansmiles = canConv.WriteString(&mol, true);
OB_COMPARE( cansmiles, stable_cansmiles );
// comapare with ref
if (cansmiles != stable_cansmiles) {
cout << " " << cansmiles << endl;
cout << " " << stable_cansmiles << endl;
return false;
}
return true;
}
int main(int argc, char **argv)
{
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
@@ -59,7 +21,7 @@ int main(int argc, char **argv)
putenv(env);
#endif
std::ifstream ifs(GetFilename("canonstable.can").c_str());
std::ifstream ifs(OBTestUtil::GetFilename("canonstable.can").c_str());
OB_REQUIRE( ifs );