Changeset d3513b for molecuilder/src/unittests

Timestamp:

May 2, 2010, 4:47:18 PM (15 years ago)

Author:

Saskia Metzler <metzler@…>

Children:

0647f4

Parents:

0f7883

Message:

Tremolo format parser

Location:

molecuilder/src/unittests

Files:

• ParserUnitTest.cpp (modified) (4 diffs)
• ParserUnitTest.hpp (modified) (2 diffs)
• SingletonTest.cpp (modified) (1 diff)

molecuilder/src/unittests/ParserUnitTest.cpp

@@ -15 +15 @@
 #include "Parser/TremoloParser.hpp"
 #include "World.hpp"
+#include "atom.hpp"
 #include "element.hpp"
 #include "periodentafel.hpp"
+#include "Descriptors/AtomTypeDescriptor.hpp"
 
 #ifdef HAVE_TESTRUNNER
@@ -41 +43 @@
 
 void ParserUnitTest::tearDown() {
+  World::purgeInstance();
 }
 
@@ -63 +66 @@
 }
 
-void ParserUnitTest::rewriteTremoloTest() {
+void ParserUnitTest::readTremoloPreliminaryCommentsTest() {
   cout << "Testing the tremolo parser." << endl;
   TremoloParser* testParser = new TremoloParser();
-  stringstream input;
+  stringstream input, output;
+  string waterTremolo;
 
   // Atomdata beginning with "# ATOMDATA"
-  string waterTremolo = "#\n# ATOMDATA Id name Type x=3\n\n\n";
+  waterTremolo = "# ATOMDATA\tId\tname\tType\tx=3\n";
   input << waterTremolo;
   testParser->load(&input);
+  testParser->save(&output);
+  CPPUNIT_ASSERT(waterTremolo == output.str());
   input.clear();
+  output.clear();
 
   // Atomdata beginning with "#ATOMDATA"
-  waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 H hydrogen 3.0 4.5 0.1\n\n";
+  waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
   input << waterTremolo;
   testParser->load(&input);
+  testParser->save(&output);
+  CPPUNIT_ASSERT(output.str().find("hydrogen") != string::npos);
   input.clear();
-
-  // One simple data line
-  waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 H hydrogen 3.0 4.5 0.1\n\n";
-  input << waterTremolo;
-  testParser->load(&input);
-  input.clear();
+  output.clear();
 
   // Invalid key in Atomdata line
@@ -90 +94 @@
   input << waterTremolo;
   testParser->load(&input);
+  //TODO: proove invalidity
   input.clear();
+}
+
+void ParserUnitTest::readTremoloCoordinatesTest() {
+  TremoloParser* testParser = new TremoloParser();
+  stringstream input;
+  string waterTremolo;
+
+  // One simple data line
+  waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
+  input << waterTremolo;
+  testParser->load(&input);
+  CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(1))->x.x[0] == 3.0);
+  input.clear();
+}
+
+void ParserUnitTest::readTremoloVelocityTest() {
+  TremoloParser* testParser = new TremoloParser();
+  stringstream input;
+  string waterTremolo;
+
+  // One simple data line
+  waterTremolo = "#\n#ATOMDATA Id name Type u=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
+  input << waterTremolo;
+  testParser->load(&input);
+  CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(1))->v.x[0] == 3.0);
+  input.clear();
+}
+
+void ParserUnitTest::readTremoloNeighborInformationTest() {
+  TremoloParser* testParser = new TremoloParser();
+  stringstream input;
+  string waterTremolo;
+
+  // Neighbor data
+  waterTremolo = "#\n#ATOMDATA Id Type neighbors=2\n1 H 3 0\n2 H 3 0\n3 O 1 2\n";
+  input << waterTremolo;
+  testParser->load(&input);
+
+  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
+  CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(8))->
+      IsBondedTo(World::getInstance().getAtom(AtomByType(1))));
+  input.clear();
+}
+
+void ParserUnitTest::readAndWriteTremoloImprDataInformationTest() {
+  TremoloParser* testParser = new TremoloParser();
+  stringstream input, output;
+  string waterTremolo;
+
+  // Neighbor data
+  waterTremolo = "#\n#ATOMDATA Id Type imprData\n8 H 9-10\n9 H 10-8,8-10\n10 O -\n";
+  input << waterTremolo;
+  testParser->load(&input);
+  testParser->save(&output);
+  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
+  CPPUNIT_ASSERT(output.str().find("2-0,0-2") != string::npos);
+  input.clear();
+  output.clear();
+}
+
+void ParserUnitTest::readAndWriteTremoloTorsionInformationTest() {
+  TremoloParser* testParser = new TremoloParser();
+  stringstream input, output;
+  string waterTremolo;
+
+  // Neighbor data
+  waterTremolo = "#\n#ATOMDATA Id Type torsion\n8 H 9-10\n9 H 10-8,8-10\n10 O -\n";
+  input << waterTremolo;
+  testParser->load(&input);
+  testParser->save(&output);
+  CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
+  CPPUNIT_ASSERT(output.str().find("2-0,0-2") != string::npos);
+  input.clear();
+  output.clear();
+}
+
+void ParserUnitTest::writeTremoloTest() {
+  TremoloParser* testParser = new TremoloParser();
+  stringstream output;
+
+  // with the maximum number of fields and minimal information, default values are printed
+  atom* newAtom = World::getInstance().createAtom();
+  newAtom->type = World::getInstance().getPeriode()->FindElement(1);
+  testParser->setFieldsForSave("x=3 u=3 F stress Id neighbors=5 imprData GroupMeasureTypeNo Type extType name resName chainID resSeq occupancy tempFactor segID Charge charge GrpTypeNo torsion");
+  testParser->save(&output);
+  CPPUNIT_ASSERT(output.str() == "# ATOMDATA\tx=3\tu=3\tF\tstress\tId\tneighbors=5\timprData\tGroupMeasureTypeNo\tType\textType\tname\tresName\tchainID\tresSeq\toccupancy\ttempFactor\tsegID\tCharge\tcharge\tGrpTypeNo\ttorsion\n0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t0\t-\t0\tH\t-\t-\t-\t0\t0\t0\t0\t0\t0\t0\t0\t-\t\n");
 
   cout << "testing the tremolo parser is done" << endl;

molecuilder/src/unittests/ParserUnitTest.hpp

@@ -15 +15 @@
   CPPUNIT_TEST_SUITE( ParserUnitTest ) ;
   CPPUNIT_TEST ( rewriteAnXyzTest );
-  CPPUNIT_TEST ( rewriteTremoloTest );
+  CPPUNIT_TEST ( readTremoloPreliminaryCommentsTest );
+  CPPUNIT_TEST ( readTremoloCoordinatesTest );
+  CPPUNIT_TEST ( readTremoloVelocityTest );
+  CPPUNIT_TEST ( readTremoloNeighborInformationTest );
+  CPPUNIT_TEST ( readAndWriteTremoloImprDataInformationTest );
+  CPPUNIT_TEST ( readAndWriteTremoloTorsionInformationTest );
+  CPPUNIT_TEST ( writeTremoloTest );
   CPPUNIT_TEST_SUITE_END();
 
@@ -23 +29 @@
 
   void rewriteAnXyzTest();
-  void rewriteTremoloTest();
+  void readTremoloPreliminaryCommentsTest();
+  void readTremoloCoordinatesTest();
+  void readTremoloVelocityTest();
+  void readTremoloNeighborInformationTest();
+  void readAndWriteTremoloImprDataInformationTest();
+  void readAndWriteTremoloTorsionInformationTest();
+  void writeTremoloTest();
 };
 

molecuilder/src/unittests/SingletonTest.cpp

@@ -52 +52 @@
     count1++;
   }
-  // explicit copy constructor to catch if thsi is ever called
+  // explicit copy constructor to catch if this is ever called
   SingletonStub2(const SingletonStub2&){
     CPPUNIT_FAIL    ( "Copy constructor of Singleton called" );