Changeset 0d111b for molecuilder/src/unittests/CountBondsUnitTest.cpp

Timestamp:

Apr 29, 2010, 1:55:21 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

070651, 5d1a94

Parents:

90c4460 (diff), 32842d8 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'VectorRefactoring' into StructureRefactoring

Conflicts:

molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/ellipsoid.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/tesselationhelpers.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp

File:

• molecuilder/src/unittests/CountBondsUnitTest.cpp (modified) (3 diffs)

molecuilder/src/unittests/CountBondsUnitTest.cpp

@@ -72 +72 @@
   Walker = World::getInstance().createAtom();
   Walker->type = hydrogen;
-  Walker->node->Init(-0.2418, 0.9350, 0. );
+  *Walker->node = Vector(-0.2418, 0.9350, 0. );
   TestMolecule1->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
   Walker->type = hydrogen;
-  Walker->node->Init(0.9658, 0., 0. );
+  *Walker->node = Vector(0.9658, 0., 0. );
   TestMolecule1->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
   Walker->type = oxygen;
-  Walker->node->Init(0., 0., 0. );
+  *Walker->node = Vector(0., 0., 0. );
   TestMolecule1->AddAtom(Walker);
 
@@ -86 +86 @@
   Walker = World::getInstance().createAtom();
   Walker->type = hydrogen;
-  Walker->node->Init(-0.2418, 0.9350, 0. );
+  *Walker->node = Vector(-0.2418, 0.9350, 0. );
   TestMolecule2->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
   Walker->type = hydrogen;
-  Walker->node->Init(0.9658, 0., 0. );
+  *Walker->node = Vector(0.9658, 0., 0. );
   TestMolecule2->AddAtom(Walker);
   Walker = World::getInstance().createAtom();
   Walker->type = oxygen;
-  Walker->node->Init(0., 0., 0. );
+  *Walker->node = Vector(0., 0., 0. );
   TestMolecule2->AddAtom(Walker);
 
@@ -165 +165 @@
 
   cout << "Case 1: offset of (3,0,0), hence angles are (104.5, 0, 75.5, 180) < 30." << endl;
-  Translator.Init(3,0,0);
+  Translator  = Vector(3,0,0);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, oxygen) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-1.xyz");
-  Translator.Init(-3,0,0);
+  Translator = Vector(-3,0,0);
   TestMolecule2->Translate(&Translator);
 
   cout << "Case 2: offset of (0,3,0), hence angle are (14.5, 165.5, 90) < 30 (only three, because other 90 is missing due to first H01 only fulfilling H-bond criteria)." << endl;
-  Translator.Init(0,3,0);
+  Translator = Vector(0,3,0);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-2.xyz");
-  Translator.Init(0,-3,0);
+  Translator = Vector(0,-3,0);
   TestMolecule2->Translate(&Translator);
 
   cout << "Case 3: offset of (0,-3,0) and mirror, hence angle are (165.5, 90, 165.5, 90) > 30." << endl;
-  Translator.Init(0,-3,0);
+  Translator = Vector(0,-3,0);
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-3.xyz");
-  Translator.Init(0,3,0);
+  Translator = Vector(0,3,0);
   TestMolecule2->Translate(&Translator);
   TestMolecule2->Scale((const double ** const)&mirror);
 
   cout << "Case 4: offset of (2,1,0), hence angle are (78, 26.6, 102, 153.4) < 30." << endl;
-  Translator.Init(2,1,0);
+  Translator = Vector(2,1,0);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 1 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-4.xyz");
-  Translator.Init(-2,-1,0);
+  Translator = Vector(-2,-1,0);
   TestMolecule2->Translate(&Translator);
 
   cout << "Case 5: offset of (0,0,3), hence angle are (90, 90, 90, 90) > 30." << endl;
-  Translator.Init(0,0,3);
+  Translator = Vector(0,0,3);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-5.xyz");
-  Translator.Init(0,0,-3);
+  Translator = Vector(0,0,-3);
   TestMolecule2->Translate(&Translator);
 
   cout << "Case 6: offset of (-3,0,0) and mirror, hence angle are (75.5, 180, 104.5, 180) > 30." << endl;
-  Translator.Init(-3,0,0);
+  Translator = Vector(-3,0,0);
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-6.xyz");
-  Translator.Init(3,0,0);
+  Translator = Vector(3,0,0);
   TestMolecule2->Translate(&Translator);
   TestMolecule2->Scale((const double ** const)&mirror);
 
   cout << "Case 7: offset of (3,0,0) and mirror, hence angles are (104.5, 0, 104.5, 0) < 30, but interfering hydrogens." << endl;
-  Translator.Init(3,0,0);
+  Translator = Vector(3,0,0);
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
   //OutputTestMolecule(TestMolecule2, "testmolecule2-7.xyz");
-  Translator.Init(-3,0,0);
+  Translator = Vector(-3,0,0);
   TestMolecule2->Translate(&Translator);
   TestMolecule2->Scale((const double ** const)&mirror);
 
   cout << "Case 8: offset of (0,3,0), hence angle are (14.5, 90, 14.5, 90) < 30, but interfering hydrogens." << endl;
-  Translator.Init(0,3,0);
+  Translator = Vector(0,3,0);
   TestMolecule2->Scale((const double ** const)&mirror);
   TestMolecule2->Translate(&Translator);
   //OutputTestMolecule(TestMolecule2, "testmolecule2-8.xyz");
   CPPUNIT_ASSERT_EQUAL( 0 , CountHydrogenBridgeBonds(molecules, NULL) );
-  Translator.Init(0,-3,0);
+  Translator = Vector(0,-3,0);
   TestMolecule2->Translate(&Translator);
   TestMolecule2->Scale((const double ** const)&mirror);