/**
* Execute transaction.
*
* @param config the Config object
* @param transactionLevel the transaction level
* @param atom the atom operation
* @return true if transaction executing succeed otherwise false
*/
boolean tx(Config config, int transactionLevel, IAtom atom) {
Connection conn = config.getThreadLocalConnection();
if (conn != null) { // Nested transaction support
try {
if (conn.getTransactionIsolation() < transactionLevel)
conn.setTransactionIsolation(transactionLevel);
boolean result = atom.run();
if (result) return true;
throw new NestedTransactionHelpException(
"Notice the outer transaction that the nested transaction return false"); // important:can not return false
} catch (SQLException e) {
throw new ActiveRecordException(e);
}
}
Boolean autoCommit = null;
try {
conn = config.getConnection();
autoCommit = conn.getAutoCommit();
config.setThreadLocalConnection(conn);
conn.setTransactionIsolation(transactionLevel);
conn.setAutoCommit(false);
boolean result = atom.run();
if (result) conn.commit();
else conn.rollback();
return result;
} catch (NestedTransactionHelpException e) {
if (conn != null)
try {
conn.rollback();
} catch (Exception e1) {
LogKit.error(e1.getMessage(), e1);
}
LogKit.logNothing(e);
return false;
} catch (Throwable t) {
if (conn != null)
try {
conn.rollback();
} catch (Exception e1) {
LogKit.error(e1.getMessage(), e1);
}
throw t instanceof RuntimeException ? (RuntimeException) t : new ActiveRecordException(t);
} finally {
try {
if (conn != null) {
if (autoCommit != null) conn.setAutoCommit(autoCommit);
conn.close();
}
} catch (Throwable t) {
LogKit.error(
t.getMessage(),
t); // can not throw exception here, otherwise the more important exception in previous
// catch block can not be thrown
} finally {
config.removeThreadLocalConnection(); // prevent memory leak
}
}
}
/** Method to test whether the class complies with RFC #9. */
@Test
@Override
public void testToString() {
IAtom atom = (IPseudoAtom) newChemObject();
String description = atom.toString();
for (int i = 0; i < description.length(); i++) {
Assert.assertTrue(description.charAt(i) != '\n');
Assert.assertTrue(description.charAt(i) != '\r');
}
}
private void processAtomsBlock(int lineCount, IAtomContainer container) throws IOException {
for (int i = 0; i < lineCount; i++) {
String line = input.readLine();
int atomicNumber = Integer.parseInt(line.substring(7, 10).trim());
IAtom atom = container.getBuilder().newAtom();
atom.setAtomicNumber(atomicNumber);
atom.setSymbol(Symbols.byAtomicNumber[atomicNumber]);
container.addAtom(atom);
}
}
@Test
public void testPseudoAtom_IAtom() {
IChemObject object = newChemObject();
IAtom atom = object.getBuilder().newInstance(IAtom.class, "C");
Point3d fract = new Point3d(0.5, 0.5, 0.5);
Point3d threeD = new Point3d(0.5, 0.5, 0.5);
Point2d twoD = new Point2d(0.5, 0.5);
atom.setFractionalPoint3d(fract);
atom.setPoint3d(threeD);
atom.setPoint2d(twoD);
IPseudoAtom a = object.getBuilder().newInstance(IPseudoAtom.class, atom);
assertEquals(fract, a.getFractionalPoint3d(), 0.0001);
assertEquals(threeD, a.getPoint3d(), 0.0001);
assertEquals(twoD, a.getPoint2d(), 0.0001);
}
/** Overwrite the method in {@link AbstractAtomTest} to always expect zero hydrogen counts. */
@Test
public void testGetHydrogenCount() {
// expect zero by definition
IAtom a = (IAtom) newChemObject();
Assert.assertNull(a.getImplicitHydrogenCount());
a.setImplicitHydrogenCount(5);
Assert.assertEquals(5, a.getImplicitHydrogenCount().intValue());
a.setImplicitHydrogenCount(null);
Assert.assertNull(a.getImplicitHydrogenCount());
}
/** Overwrite the method in {@link AbstractAtomTypeTest} to always expect zero stereo parity. */
@Test
@Override
public void testClone_StereoParity() throws Exception {
IAtom atom = (IAtom) newChemObject();
atom.setStereoParity(3);
IAtom clone = (IAtom) atom.clone();
// test cloning
atom.setStereoParity(4);
Assert.assertEquals(0, clone.getStereoParity().intValue());
}
/** Overwrite the method in {@link AbstractAtomTest} to always expect zero hydrogen counts. */
@Test
@Override
public void testClone_HydrogenCount() throws Exception {
IAtom atom = (IAtom) newChemObject();
atom.setImplicitHydrogenCount(3);
IAtom clone = (IAtom) atom.clone();
// test cloning
atom.setImplicitHydrogenCount(4);
Assert.assertEquals(3, clone.getImplicitHydrogenCount().intValue());
}
/**
* Search if the setOfAtomContainer contains the atomContainer
*
* @param set ISetOfAtomContainer object where to search
* @param atomContainer IAtomContainer to search
* @return True, if the atomContainer is contained
*/
private boolean existAC(IAtomContainerSet set, IAtomContainer atomContainer) {
IAtomContainer acClone = null;
try {
acClone = (IMolecule) atomContainer.clone();
if (!lookingSymmetry) {
/*remove all aromatic flags*/
for (IAtom atom : acClone.atoms()) atom.setFlag(CDKConstants.ISAROMATIC, false);
for (IBond bond : acClone.bonds()) bond.setFlag(CDKConstants.ISAROMATIC, false);
}
} catch (CloneNotSupportedException e1) {
e1.printStackTrace();
}
for (int i = 0; i < acClone.getAtomCount(); i++)
// if(acClone.getAtom(i).getID() == null)
acClone.getAtom(i).setID("" + acClone.getAtomNumber(acClone.getAtom(i)));
if (lookingSymmetry) {
try {
CDKHueckelAromaticityDetector.detectAromaticity(acClone);
} catch (CDKException e) {
e.printStackTrace();
}
} else {
if (!lookingSymmetry) {
/*remove all aromatic flags*/
for (IAtom atom : acClone.atoms()) atom.setFlag(CDKConstants.ISAROMATIC, false);
for (IBond bond : acClone.bonds()) bond.setFlag(CDKConstants.ISAROMATIC, false);
}
}
for (int i = 0; i < set.getAtomContainerCount(); i++) {
IAtomContainer ss = set.getAtomContainer(i);
for (int j = 0; j < ss.getAtomCount(); j++)
// if(ss.getAtom(j).getID() == null)
ss.getAtom(j).setID("" + ss.getAtomNumber(ss.getAtom(j)));
try {
if (!lookingSymmetry) {
QueryAtomContainer qAC =
QueryAtomContainerCreator.createSymbolChargeIDQueryContainer(acClone);
if (UniversalIsomorphismTester.isIsomorph(ss, qAC)) {
QueryAtomContainer qAC2 =
QueryAtomContainerCreator.createSymbolAndBondOrderQueryContainer(acClone);
if (UniversalIsomorphismTester.isIsomorph(ss, qAC2)) return true;
}
} else {
QueryAtomContainer qAC =
QueryAtomContainerCreator.createSymbolAndChargeQueryContainer(acClone);
CDKHueckelAromaticityDetector.detectAromaticity(ss);
if (UniversalIsomorphismTester.isIsomorph(ss, qAC)) return true;
}
} catch (CDKException e1) {
System.err.println(e1);
logger.error(e1.getMessage());
logger.debug(e1);
}
}
return false;
}
