source: src/unittests/ParserUnitTest.hpp@ 13e3c3

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
Last change on this file since 13e3c3 was 1b2d30, checked in by Frederik Heber <heber@…>, 15 years ago

Extended PcpParser, completed MpqcParser.

  • BUGFIX: ConfigFileBuffer::InitFileBuffer() did not clear istream before re-use.
  • class PcpParser
    • operator== - compares every variable by ASSERTs.
    • constructor initializes variables all to sensible values.
  • class MpqcParser
    • new function save() - calls either SaveHessian() or Save() according to flag HessianPresent.
    • new functions SaveHessian() and Save() which contain both parts of config::SaveMPQC().
    • no function load() - this functionality has not been present and is not needed right away.
  • Extended ParserUnitTest
    • new test case readwritePcpTest() - load from static string, store, load again and compare both.
    • new test case writeMpqcTest() - write a state of the world and compare to one from static string.
    • all static strings have been made static and set before all functions.
    • new string containing an example pcp config file.
    • we check whether hydrogen and oxygen are known to the world as we test with these two elements.
  • atom::OutputMPQCLine() - now takes ostream instead of ofstream.
  • config::SaveMPQC() - adapted accordingly (cast is necessary)
  • Property mode set to 100644
File size: 1.2 KB
RevLine 
[ab4b55]1/*
2 * ParserUnitTest.hpp
3 *
4 * Created on: Mar 3, 2010
5 * Author: metzler
6 */
7#ifndef PARSERUNITTEST_HPP_
8#define PARSERUNITTEST_HPP_
9
10#include <cppunit/extensions/HelperMacros.h>
11#include <string>
12
13class ParserUnitTest : public CppUnit::TestFixture
14{
15 CPPUNIT_TEST_SUITE( ParserUnitTest ) ;
16 CPPUNIT_TEST ( rewriteAnXyzTest );
[b8d4a3]17 CPPUNIT_TEST ( readTremoloPreliminaryCommentsTest );
18 CPPUNIT_TEST ( readTremoloCoordinatesTest );
19 CPPUNIT_TEST ( readTremoloVelocityTest );
20 CPPUNIT_TEST ( readTremoloNeighborInformationTest );
21 CPPUNIT_TEST ( readAndWriteTremoloImprDataInformationTest );
22 CPPUNIT_TEST ( readAndWriteTremoloTorsionInformationTest );
23 CPPUNIT_TEST ( writeTremoloTest );
[1b2d30]24 CPPUNIT_TEST ( readwritePcpTest );
25 CPPUNIT_TEST ( writeMpqcTest );
[ab4b55]26 CPPUNIT_TEST_SUITE_END();
27
28public:
29 void setUp();
30 void tearDown();
31
32 void rewriteAnXyzTest();
[b8d4a3]33 void readTremoloPreliminaryCommentsTest();
34 void readTremoloCoordinatesTest();
35 void readTremoloVelocityTest();
36 void readTremoloNeighborInformationTest();
37 void readAndWriteTremoloImprDataInformationTest();
38 void readAndWriteTremoloTorsionInformationTest();
39 void writeTremoloTest();
[1b2d30]40 void readwritePcpTest();
41 void writeMpqcTest();
[ab4b55]42};
43
44#endif /* PARSERUNITTEST_HPP_ */
Note: See TracBrowser for help on using the repository browser.