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updated ForceFieldConfiguratorTest with bug annotations

Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
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1 parent 07dbddb commit d30874cb4451133659257f50b8c109723392248c @danielszisz danielszisz committed with rajarshi Apr 6, 2012
Showing with 37 additions and 32 deletions.
  1. +37 −32 src/test/org/openscience/cdk/modeling/builder3d/ForceFieldConfiguratorTest.java
@@ -1,3 +1,26 @@
+/* Copyright (C) 2000-2007 Christoph Steinbeck
+ * 2001-2007,2009 Egon Willighagen
+ *
+ * Contact: cdk-devel@lists.sourceforge.net
+ *
+ * This program is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ * All we ask is that proper credit is given for our work, which includes
+ * - but is not limited to - adding the above copyright notice to the beginning
+ * of your source code files, and to any copyright notice that you may distribute
+ * with programs based on this work.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public License
+ * along with this program; if not, write to the Free Software
+ * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
+ */
package org.openscience.cdk.modeling.builder3d;
@@ -22,15 +45,17 @@
/**
* @author Daniel Szisz
* @version 01/04/2012
+ * @module test-modelbuilder3d
+ *
*/
public class ForceFieldConfiguratorTest {
ForceFieldConfigurator forceFieldConfigurator = new ForceFieldConfigurator();
- /*
- * bug : ArrayIndexOutOfBoundsException because of wrong for loop
- */
+ /**
+ * @cdk.bug : ArrayIndexOutOfBoundsException because of wrong for loop
+ */
@Test
public void testCheckForceFieldType_String() {
assertEquals(2, forceFieldConfigurator.getFfTypes().length);
@@ -42,9 +67,8 @@ public void testCheckForceFieldType_String() {
}
@Test
- public void testSetForceFieldConfigurator_String() {
+ public void testSetForceFieldConfigurator_String() throws CDKException {
String forceFieldName = "mmff94";
- try {
forceFieldConfigurator.setForceFieldConfigurator(forceFieldName);
List<IAtomType> mmff94AtomTypes = forceFieldConfigurator.getAtomTypes();
assertNotNull(mmff94AtomTypes);
@@ -62,32 +86,21 @@ public void testSetForceFieldConfigurator_String() {
IAtomType atomtype3 = mm2AtomTypes.get(3);
assertEquals("Csp", atomtype3.getAtomTypeName());
- } catch(CDKException cdkexp) {
- cdkexp.printStackTrace();
- }
}
@Test
- public void testSetMM2Parameters() {
- try {
- //FIXME bug : Problem within readParameterSets due
- //to:java.lang.NullPointerException
+ public void testSetMM2Parameters() throws CDKException {
forceFieldConfigurator.setMM2Parameters();
assertNotNull(forceFieldConfigurator.getParameterSet());
List<IAtomType> atomtypeList = forceFieldConfigurator.getAtomTypes();
IAtomType atomtype1 = atomtypeList.get(1);
assertEquals("Csp2", atomtype1.getAtomTypeName());
assertEquals(6, (int) atomtype1.getAtomicNumber());
assertEquals(12, (int) atomtype1.getMassNumber());
-
- } catch(CDKException cdkexp) {
- cdkexp.printStackTrace();
- }
}
@Test
- public void testSetMMFF94Parameters() {
- try {
+ public void testSetMMFF94Parameters() throws Exception {
forceFieldConfigurator.setMMFF94Parameters();
assertNotNull(forceFieldConfigurator.getParameterSet());
List<IAtomType> atomtypeList = forceFieldConfigurator.getAtomTypes();
@@ -97,9 +110,6 @@ public void testSetMMFF94Parameters() {
assertEquals(4, (int) atomtype4.getFormalNeighbourCount());
assertEquals(12, (int) atomtype4.getMassNumber());
- } catch(Exception e) {
- e.printStackTrace();
- }
}
@Test
@@ -113,13 +123,8 @@ public void testRemoveAromaticityFlagsFromHoseCode_String() {
}
- @Test
- public void testConfigureMM2BasedAtom_IAtom_String_boolean() {
-
- }
-
- /*
- * bug : mmff94 atom types N and N3OX are given
+ /**
+ * @cdk.bug #3515122: N atom type instead of NC=O
*/
@Test
public void testConfigureMMFF94BasedAtom_IAtom_String_boolean_hydroxyurea() throws CDKException {
@@ -158,8 +163,8 @@ public void testConfigureMMFF94BasedAtom_IAtom_String_boolean_propanamide() thro
}
- /*
- * bug : mmff94 atomtype N instead of NC=O
+ /**
+ * @cdk.bug #3515122 : mmff94 atomtype N instead of NC=O
*/
@Test
public void testConfigureMMFF94BasedAtom_IAtom_String_boolean_urea() throws CDKException {
@@ -178,8 +183,8 @@ public void testConfigureMMFF94BasedAtom_IAtom_String_boolean_urea() throws CDKE
}
- /*
- * bug : bad atom types
+ /**
+ * @cdk.bug : bad atom types
*/
@Test
public void testAssignAtomTyps_test4_hydroxyurea() throws CDKException {

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