Changeset 9e4fd1 for src/Parser


Ignore:
Timestamp:
Feb 7, 2011, 10:25:52 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:
bb74ba
Parents:
881c05
git-author:
Frederik Heber <heber@…> (02/02/11 19:38:08)
git-committer:
Frederik Heber <heber@…> (02/07/11 10:25:52)
Message:

Split up ParserCommonUnitTest into a UnitTest for each Parser.

Location:
src/Parser/unittests
Files:
7 added
1 deleted
1 edited
1 moved

Legend:

Unmodified
Added
Removed

  • src/Parser/unittests/Makefile.am

    r881c05 r9e4fd1  
    88
    99TESTS = \
    10   ParserCommonUnitTest \
    11   ParserTremoloUnitTest
     10  ParserMpqcUnitTest \
     11  ParserPcpUnitTest \
     12  ParserPdbUnitTest \
     13  ParserTremoloUnitTest \
     14  ParserXyzUnitTest
    1215
    1316
    … …  
    3437UILIBS = ../../UIElements/libMolecuilderUI.la 
    3538
    36 ParserCommonUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
    37         ParserCommonUnitTest.cpp \
    38         ParserCommonUnitTest.hpp
    39 ParserCommonUnitTest_LDADD = ${ALLLIBS}
     39ParserMpqcUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
     40        ParserMpqcUnitTest.cpp \
     41        ParserMpqcUnitTest.hpp
     42ParserMpqcUnitTest_LDADD = ${ALLLIBS}
     43
     44ParserPcpUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
     45        ParserPcpUnitTest.cpp \
     46        ParserPcpUnitTest.hpp
     47ParserPcpUnitTest_LDADD = ${ALLLIBS}
     48
     49ParserPdbUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
     50        ParserPdbUnitTest.cpp \
     51        ParserPdbUnitTest.hpp
     52ParserPdbUnitTest_LDADD = ${ALLLIBS}
    4053
    4154ParserTremoloUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
    … …  
    4457ParserTremoloUnitTest_LDADD = ${ALLLIBS}
    4558
     59ParserXyzUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
     60        ParserXyzUnitTest.cpp \
     61        ParserXyzUnitTest.hpp
     62ParserXyzUnitTest_LDADD = ${ALLLIBS}
     63
    4664
    4765#AUTOMAKE_OPTIONS = parallel-tests

  • src/Parser/unittests/ParserPcpUnitTest.cpp

    r881c05 r9e4fd1  
    77
    88/*
    9  * ParserCommonUnitTest.cpp
     9 * ParserPcpUnitTest.cpp
    1010 *
    1111 *  Created on: Mar 3, 2010
    … …  
    1818#endif
    1919
    20 #include "ParserCommonUnitTest.hpp"
     20#include "ParserPcpUnitTest.hpp"
    2121
    2222#include <cppunit/CompilerOutputter.h>
    … …  
    2424#include <cppunit/ui/text/TestRunner.h>
    2525
    26 #include "Parser/MpqcParser.hpp"
    27 #include "Parser/PdbParser.hpp"
    2826#include "Parser/PcpParser.hpp"
    29 #include "Parser/TremoloParser.hpp"
    30 #include "Parser/XyzParser.hpp"
    3127#include "World.hpp"
    3228#include "atom.hpp"
    … …  
    4238
    4339// Registers the fixture into the 'registry'
    44 CPPUNIT_TEST_SUITE_REGISTRATION( ParserCommonUnitTest );
     40CPPUNIT_TEST_SUITE_REGISTRATION( ParserPcpUnitTest );
    4541
    4642static string waterPcp = "# ParallelCarParinello - main configuration file - created with molecuilder\n\
    … …  
    6157DoConstrainedMD\t0\t# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD\n\
    6258Thermostat\tBerendsen\t2.5\t# Which Thermostat and its parameters to use in MD case.\n\
    63 CommonWannier\t0\t# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center\n\
     59PcpWannier\t0\t# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center\n\
    6460SawtoothStart\t0.01\t# Absolute value for smooth transition at cell border \n\
    6561VectorPlane\t0\t# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot\n\
    … …  
    118114Ion_Type1_1\t0.758602\t0.000000000\t0.504284\t0 # molecule nr 1\n\
    119115Ion_Type1_2\t0.758602\t0.000000000\t-0.504284\t0 # molecule nr 2\n";
    120 //----|----*|---||--*||---|***|-------|-------|-------|-----|---------------|-|-
    121 //000000011111111112222222222333333333344444444445555555555666666666677777777778
    122 //345678901234567890123456789012345678901234567890123456789012345678901234567890
    123 static string waterPdb = "\
    124 REMARK  This is a test water molecule as written by TREMOLO.\n\
    125 ATOM      1  OT  GMT-    0       1.583   1.785   1.480  1.00178.02           O-2\n\
    126 ATOM      2  HT  GMT-    0       1.186   1.643   2.213  1.00103.58           H+1\n\
    127 ATOM      3  HT  GMT-    0       2.642   1.896   1.730  1.00126.00           H+1\n\
    128 ATOM      4  OT  GMT-    1       3.583   1.785   1.480  1.00178.02           O-2\n\
    129 ATOM      5  HT  GMT-    1       3.186   1.643   2.213  1.00103.58           H+1\n\
    130 ATOM      6  HT  GMT-    1       4.642   1.896   1.730  1.00126.00           H+1\n\
    131 CONECT    1    2    3\n\
    132 CONECT    2    1\n\
    133 CONECT    3    1\n\
    134 CONECT    4    5    6\n\
    135 CONECT    5    4\n\
    136 CONECT    6    4\n\
    137 END";
    138 static string waterMpqc ="% Created by MoleCuilder\n\
    139 mpqc: (\n\
    140 \tsavestate = no\n\
    141 \tdo_gradient = yes\n\
    142 \tmole<MBPT2>: (\n\
    143 \t\tmaxiter = 200\n\
    144 \t\tbasis = $:basis\n\
    145 \t\tmolecule = $:molecule\n\
    146 \t\treference<CLHF>: (\n\
    147 \t\t\tbasis = $:basis\n\
    148 \t\t\tmolecule = $:molecule\n\
    149 \t\t)\n\
    150 \t)\n\
    151 )\n\
    152 molecule<Molecule>: (\n\
    153 \tunit = angstrom\n\
    154 \t{ atoms geometry } = {\n\
    155 \t\tO [ -0.505735\t0\t0 ]\n\
    156 \t\tH [ 0.252867\t0\t0.504284 ]\n\
    157 \t\tH [ 0.252867\t0\t-0.504284 ]\n\
    158 \t}\n\
    159 )\n\
    160 basis<GaussianBasisSet>: (\n\
    161 \tname = \"3-21G\"\n\
    162 \tmolecule = $:molecule\n\
    163 )\n";
    164 static string waterXyz = "3\n\tH2O: water molecule\nO\t0\t0\t0\nH\t0.758602\t0\t0.504284\nH\t0.758602\t0\t-0.504284\n";
    165116
    166 void ParserCommonUnitTest::setUp() {
     117void ParserPcpUnitTest::setUp() {
    167118  World::getInstance();
    168119
    … …  
    174125}
    175126
    176 void ParserCommonUnitTest::tearDown() {
     127void ParserPcpUnitTest::tearDown() {
    177128  ChangeTracker::purgeInstance();
    178129  World::purgeInstance();
    … …  
    181132/************************************ tests ***********************************/
    182133
    183 void ParserCommonUnitTest::rewriteAnXyzTest() {
    184   cout << "Testing the XYZ parser." << endl;
    185   XyzParser* testParser = new XyzParser();
    186   stringstream input;
    187   input << waterXyz;
    188   testParser->load(&input);
    189   input.clear();
    190 
    191   CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
    192 
    193   // store and parse in again
    194   {
    195     stringstream output;
    196     std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    197     testParser->save(&output, atoms);
    198     input << output.str();
    199     testParser->load(&input);
    200   }
    201 
    202   // now twice as many
    203   CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
    204 
    205   // check every atom
    206   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    207   std::vector<atom *>::const_iterator firstiter = atoms.begin();
    208   std::vector<atom *>::const_iterator seconditer = atoms.begin();
    209   for (size_t i=0;i<3;i++)
    210     ++seconditer;
    211   for (;
    212       seconditer != atoms.end();
    213       ++firstiter,++seconditer) {
    214     // check position and type (only stuff xyz stores)
    215     CPPUNIT_ASSERT_EQUAL((*firstiter)->getPosition(),(*seconditer)->getPosition());
    216     CPPUNIT_ASSERT_EQUAL((*firstiter)->getType(),(*seconditer)->getType());
    217   }
    218 }
    219 
    220 void ParserCommonUnitTest::readwritePcpTest() {
     134void ParserPcpUnitTest::readwritePcpTest() {
    221135  stringstream input(waterPcp);
    222136  PcpParser* testParser = new PcpParser();
    … …  
    241155  CPPUNIT_ASSERT(*testParser == *testParser2);
    242156}
    243 
    244 void ParserCommonUnitTest::readwritePdbTest() {
    245   stringstream input;
    246   input << waterPdb;
    247   PdbParser* testParser = new PdbParser();
    248   testParser->load(&input);
    249   input.clear();
    250 
    251   CPPUNIT_ASSERT_EQUAL(6, World::getInstance().numAtoms());
    252 
    253   stringstream output;
    254   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    255   testParser->save(&output, atoms);
    256 
    257 //  std::cout << "Save PDB is:" << std::endl;
    258 //  std::cout << output.str() << std::endl;
    259 
    260   input << output.str();
    261   PdbParser* testParser2 = new PdbParser();
    262   testParser2->load(&input);
    263 
    264   CPPUNIT_ASSERT_EQUAL(12, World::getInstance().numAtoms());
    265 }
    266 
    267 void ParserCommonUnitTest::writeMpqcTest() {
    268   // build up water molecule
    269   atom *Walker = NULL;
    270   Walker = World::getInstance().createAtom();
    271   Walker->setType(8);
    272   Walker->setPosition(Vector(0,0,0));
    273   Walker = World::getInstance().createAtom();
    274   Walker->setType(1);
    275   Walker->setPosition(Vector(0.758602,0,0.504284));
    276   Walker = World::getInstance().createAtom();
    277   Walker->setType(1);
    278   Walker->setPosition(Vector(0.758602,0,-0.504284));
    279   CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
    280 
    281   // create two stringstreams, one stored, one created
    282   stringstream input(waterMpqc);
    283   MpqcParser* testParser = new MpqcParser();
    284   stringstream output;
    285   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
    286   testParser->save(&output, atoms);
    287 
    288   // compare both configs
    289   string first = input.str();
    290   string second = output.str();
    291   CPPUNIT_ASSERT(first == second);
    292 }
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