Changeset 768125 for molecuilder

Timestamp:

Apr 1, 2010, 9:35:42 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

794482

Parents:

32526c

Message:

Added output of test cases for visualization. Is commented out though.

Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/unittests/CountBondsUnitTest.cpp (modified) (8 diffs)

molecuilder/src/unittests/CountBondsUnitTest.cpp

@@ -140 +140 @@
 };
 
+void OutputTestMolecule(molecule *mol, const char *name)
+{
+  ofstream output(name);
+  mol->OutputXYZ(&output);
+  output.close();
+}
+
 /** UnitTest for CountBondsTest::HydrogenBridgeBondsTest().
  */
@@ -148 +155 @@
     mirror[i] = -1.;
   Vector Translator;
+
+  //OutputTestMolecule(TestMolecule1, "testmolecule1.xyz");
+
   // offset of (3,0,0), hence angles are (104.5, 0, 75.5, 180) < 30
   Translator.Init(3,0,0);
@@ -153 +163 @@
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
   Translator.Init(-3,0,0);
   TestMolecule2->Translate(&Translator);
@@ -160 +171 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
   Translator.Init(0,-3,0);
   TestMolecule2->Translate(&Translator);
@@ -168 +180 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
   Translator.Init(0,3,0);
   TestMolecule2->Translate(&Translator);
@@ -176 +189 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
   Translator.Init(-2,-1,0);
   TestMolecule2->Translate(&Translator);
@@ -183 +197 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
   Translator.Init(0,0,-3);
   TestMolecule2->Translate(&Translator);
@@ -191 +206 @@
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
+  //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
   Translator.Init(3,0,0);
   TestMolecule2->Translate(&Translator);