Changeset 61d69a4 for src/Parser/unittests

Timestamp:

Feb 7, 2011, 10:43:35 AM (14 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

44fce5

Parents:

9cff8b

git-author:

Frederik Heber <heber@…> (02/03/11 11:56:26)

git-committer:

Frederik Heber <heber@…> (02/07/11 10:43:35)

Message:

Added MpqcParser_Parameter class to MpqcParser.

• contains all extra info for the mpqc style config file.
• so far not prepared for setting details via action.

Location:

src/Parser/unittests

Files:

• ParserMpqcUnitTest.cpp (modified) (11 diffs)
• ParserMpqcUnitTest.hpp (modified) (3 diffs)

src/Parser/unittests/ParserMpqcUnitTest.cpp

@@ -24 +24 @@
 #include <cppunit/ui/text/TestRunner.h>
 
-#include "Parser/MpqcParser.hpp"
+#include <boost/any.hpp>
+
 #include "World.hpp"
 #include "atom.hpp"
@@ -47 +48 @@
 \t\tmolecule = $:molecule\n\
 \t\tbasis = $:basis\n\
+\t\tmaxiter = 1000\n\
 \t\tmemory = 16000000\n\
 \t)\n\
@@ -70 +72 @@
 \t\tmolecule = $:molecule\n\
 \t\tbasis = $:basis\n\
+\t\tmaxiter = 1000\n\
 \t\tmemory = 16000000\n\
 \t)\n\
@@ -92 +95 @@
 \t\tbasis = $:basis\n\
 \t\tmolecule = $:molecule\n\
+\t\tmemory = 16000000\n\
 \t\treference<CLHF>: (\n\
 \t\t\tmaxiter = 1000\n\
 \t\t\tbasis = $:basis\n\
 \t\t\tmolecule = $:molecule\n\
+\t\t\tmemory = 16000000\n\
 \t\t)\n\
 \t)\n\
@@ -151 +156 @@
 
 void ParserMpqcUnitTest::setUp() {
+  mpqc = new MpqcParser();
+
   World::getInstance();
 
@@ -161 +168 @@
 
 void ParserMpqcUnitTest::tearDown() {
+  delete mpqc;
   ChangeTracker::purgeInstance();
   World::purgeInstance();
@@ -167 +175 @@
 /************************************ tests ***********************************/
 
+void ParserMpqcUnitTest::ParameterTypeTest() {
+  // check types in boost::any map
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::HessianParam].type() == typeid(bool));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::HessianParam].type() != typeid(int));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::savestateParam].type() == typeid(bool));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::do_gradientParam].type() == typeid(bool));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::maxiterParam].type() == typeid(int));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::memoryParam].type() == typeid(int));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::stdapproxParam].type() == typeid(std::string));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::nfzcParam].type() == typeid(int));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::basisParam].type() == typeid(std::string));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::aux_basisParam].type() == typeid(std::string));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::integrationParam].type() == typeid(MpqcParser_Parameters::IntegralCints));
+  CPPUNIT_ASSERT(mpqc->params.params[MpqcParser_Parameters::theoryParam].type() == typeid(MpqcParser_Parameters::MBPT2));
+}
+
+void ParserMpqcUnitTest::ParameterDefaultTest() {
+  // check default values
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::HessianParam) == "no");
+  CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::HessianParam));
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::savestateParam) == "no");
+  CPPUNIT_ASSERT(!mpqc->params.getBool(MpqcParser_Parameters::savestateParam));
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::do_gradientParam) == "yes");
+  CPPUNIT_ASSERT(mpqc->params.getBool(MpqcParser_Parameters::do_gradientParam));
+  CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::maxiterParam) == 1000);
+  CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::memoryParam) == 16000000);
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::stdapproxParam) == "A'");
+  CPPUNIT_ASSERT(mpqc->params.getInt(MpqcParser_Parameters::nfzcParam) == 1);
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::basisParam) == "3-21G");
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::aux_basisParam) == "aug-cc-pVDZ");
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::integrationParam) == "IntegralCints");
+  CPPUNIT_ASSERT(mpqc->params.getString(MpqcParser_Parameters::theoryParam) == "MBPT2");
+  CPPUNIT_ASSERT(mpqc->params.getTheory() == MpqcParser_Parameters::MBPT2);
+  CPPUNIT_ASSERT(mpqc->params.getIntegration() == MpqcParser_Parameters::IntegralCints);
+
+  // check that values are not removed
+  CPPUNIT_ASSERT(!mpqc->params.params[MpqcParser_Parameters::theoryParam].empty());
+
+  // check throw, for the moment aren't, are caught in getInt()
+  //CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::integrationParam), boost::bad_any_cast);
+  //CPPUNIT_ASSERT_THROW(mpqc->params.getInt(MpqcParser_Parameters::theoryParam), boost::bad_any_cast);
+
+}
+
 void ParserMpqcUnitTest::readMpqcTest() {
   stringstream input(waterMpqc_CLHF);
-  MpqcParser* testParser = new MpqcParser();
-  testParser->setTheory(MpqcParser::CLHF);
-  testParser->load(&input);
+  mpqc->params.setTheory(MpqcParser_Parameters::CLHF);
+  mpqc->load(&input);
 
   CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
@@ -194 +245 @@
   // create two stringstreams, one stored, one created
 
-  MpqcParser* testParser = new MpqcParser();
   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
   {
     // compare both configs for CLHF
     stringstream output;
-    testParser->setTheory(MpqcParser::CLHF);
-    testParser->save(&output, atoms);
+    mpqc->params.setTheory(MpqcParser_Parameters::CLHF);
+    mpqc->save(&output, atoms);
     stringstream input(waterMpqc_CLHF);
     for (; std::getline(input, first) && std::getline(output, second); ) {
@@ -210 +260 @@
     // compare both configs for CLKS
     stringstream output;
-    testParser->setTheory(MpqcParser::CLKS);
-    testParser->save(&output, atoms);
+    mpqc->params.setTheory(MpqcParser_Parameters::CLKS);
+    mpqc->save(&output, atoms);
     stringstream input(waterMpqc_CLKS);
     for (; std::getline(input, first) && std::getline(output, second); ) {
@@ -221 +271 @@
     // compare both configs for MBPT2
     stringstream output;
-    testParser->setTheory(MpqcParser::MBPT2);
-    testParser->save(&output, atoms);
+    mpqc->params.setTheory(MpqcParser_Parameters::MBPT2);
+    mpqc->save(&output, atoms);
     stringstream input(waterMpqc_MBPT2);
     for (; std::getline(input, first) && std::getline(output, second); ) {
@@ -232 +282 @@
     // compare both configs for MBPT2_R12
     stringstream output;
-    testParser->setTheory(MpqcParser::MBPT2_R12);
-    testParser->save(&output, atoms);
+    mpqc->params.setTheory(MpqcParser_Parameters::MBPT2_R12);
+    mpqc->save(&output, atoms);
     stringstream input(waterMpqc_MBPT2_R12);
     for (; std::getline(input, first) && std::getline(output, second); ) {

src/Parser/unittests/ParserMpqcUnitTest.hpp

@@ -13 +13 @@
 #endif
 
+#include "Parser/MpqcParser.hpp"
 
 #include <cppunit/extensions/HelperMacros.h>
@@ -20 +21 @@
 {
   CPPUNIT_TEST_SUITE( ParserMpqcUnitTest ) ;
+  CPPUNIT_TEST ( ParameterTypeTest );
+  CPPUNIT_TEST ( ParameterDefaultTest );
+  CPPUNIT_TEST ( readMpqcTest );
   CPPUNIT_TEST ( writeMpqcTest );
-  CPPUNIT_TEST ( readMpqcTest );
   CPPUNIT_TEST_SUITE_END();
 
@@ -28 +31 @@
   void tearDown();
 
+  void ParameterTypeTest();
+  void ParameterDefaultTest();
   void readMpqcTest();
   void writeMpqcTest();
+
+private:
+  MpqcParser *mpqc;
 };