Changeset 105b72 for src/Parser/unittests

Timestamp:

Mar 18, 2013, 1:31:46 PM (12 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:

1f5e97

Parents:

e9bdef

git-author:

Frederik Heber <heber@…> (02/26/13 09:45:40)

git-committer:

Frederik Heber <heber@…> (03/18/13 13:31:46)

Message:

FIX: PdbParser skipped when coordinate exceeded 9999.999.

• the problem is that with fixed, setprecision controls the digits after the dot only and it is not possible to get the desired behavior with a combination of setfill, setw, and setprecision alone. Hence, we wrote our own static printCoordinate() helper for that.
• Added regression test for printCoordinate() to ParserPdbUnitTest.

Location:

src/Parser/unittests

Files:

• ParserPdbUnitTest.cpp (modified) (1 diff)
• ParserPdbUnitTest.hpp (modified) (2 diffs)

src/Parser/unittests/ParserPdbUnitTest.cpp

@@ -122 +122 @@
   delete parser2;
 }
+
+
+void ParserPdbUnitTest::printCoordinateTest() 
+{
+  CPPUNIT_ASSERT_EQUAL( 
+      std::string("1234.678"), FormatParser<pdb>::printCoordinate(1234.678) );
+  CPPUNIT_ASSERT_EQUAL( 
+      std::string("1.234"), FormatParser<pdb>::printCoordinate(1.234) );
+  CPPUNIT_ASSERT_EQUAL( 
+      std::string("0.001"), FormatParser<pdb>::printCoordinate(0.001) );
+  CPPUNIT_ASSERT_EQUAL( 
+      std::string("0.100"), FormatParser<pdb>::printCoordinate(0.100) );
+  CPPUNIT_ASSERT_EQUAL( 
+      std::string("1234567."), FormatParser<pdb>::printCoordinate(1234567.) );
+  CPPUNIT_ASSERT_EQUAL( 
+      std::string("123456.7"), FormatParser<pdb>::printCoordinate(123456.7) );
+  CPPUNIT_ASSERT_EQUAL( 
+      std::string("-1234.56"), FormatParser<pdb>::printCoordinate(-1234.56) );
+}
+

src/Parser/unittests/ParserPdbUnitTest.hpp

@@ -22 +22 @@
   CPPUNIT_TEST_SUITE( ParserPdbUnitTest ) ;
   CPPUNIT_TEST ( readwritePdbTest );
+  CPPUNIT_TEST ( printCoordinateTest );
   CPPUNIT_TEST_SUITE_END();
 
@@ -28 +29 @@
   void tearDown();
 
+  void printCoordinateTest();
   void readwritePdbTest();