[ab4b55] | 1 | /*
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| 2 | * ParserUnitTest.cpp
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| 3 | *
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| 4 | * Created on: Mar 3, 2010
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| 5 | * Author: metzler
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| 6 | */
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| 7 |
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| 8 | #include "ParserUnitTest.hpp"
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| 9 |
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| 10 | #include <cppunit/CompilerOutputter.h>
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| 11 | #include <cppunit/extensions/TestFactoryRegistry.h>
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| 12 | #include <cppunit/ui/text/TestRunner.h>
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| 13 |
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| 14 | #include "Parser/XyzParser.hpp"
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[9131f3] | 15 | #include "Parser/TremoloParser.hpp"
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[ab4b55] | 16 | #include "World.hpp"
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[b8d4a3] | 17 | #include "atom.hpp"
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[ab4b55] | 18 | #include "element.hpp"
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| 19 | #include "periodentafel.hpp"
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[b8d4a3] | 20 | #include "Descriptors/AtomTypeDescriptor.hpp"
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[ab4b55] | 21 |
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| 22 | #ifdef HAVE_TESTRUNNER
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| 23 | #include "UnitTestMain.hpp"
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| 24 | #endif /*HAVE_TESTRUNNER*/
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| 25 |
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| 26 | using namespace std;
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| 27 |
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| 28 | // Registers the fixture into the 'registry'
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| 29 | CPPUNIT_TEST_SUITE_REGISTRATION( ParserUnitTest );
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| 30 |
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| 31 |
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| 32 | void ParserUnitTest::setUp() {
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| 33 | element* oxygen = new element();
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| 34 | oxygen->symbol[0] = 'O';
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| 35 | oxygen->Z = 8;
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[4415da] | 36 | World::getInstance().getPeriode()->AddElement(oxygen);
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[ab4b55] | 37 |
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| 38 | element* hydrogen = new element();
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| 39 | hydrogen->symbol[0] = 'H';
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| 40 | hydrogen->Z = 1;
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[4415da] | 41 | World::getInstance().getPeriode()->AddElement(hydrogen);
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[ab4b55] | 42 | }
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| 43 |
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| 44 | void ParserUnitTest::tearDown() {
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[b8d4a3] | 45 | World::purgeInstance();
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[ab4b55] | 46 | }
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| 47 |
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| 48 | /************************************ tests ***********************************/
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| 49 |
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| 50 | void ParserUnitTest::rewriteAnXyzTest() {
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[9131f3] | 51 | cout << "Testing the XYZ parser." << endl;
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[ab4b55] | 52 | XyzParser* testParser = new XyzParser();
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| 53 | string waterXyz = "3\nH2O: water molecule\nO\t0.000000\t0.000000\t0.000000\nH\t0.758602\t0.000000\t0.504284\nH\t0.758602\t0.000000\t-0.504284\n";
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| 54 | stringstream input;
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| 55 | input << waterXyz;
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| 56 | testParser->load(&input);
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| 57 |
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[4415da] | 58 | CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
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[ab4b55] | 59 |
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| 60 | string newWaterXyz = "";
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| 61 | stringstream output;
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| 62 | testParser->save(&output);
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| 63 | newWaterXyz = output.str();
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| 64 |
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| 65 | CPPUNIT_ASSERT(waterXyz == newWaterXyz);
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| 66 | }
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| 67 |
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[b8d4a3] | 68 | void ParserUnitTest::readTremoloPreliminaryCommentsTest() {
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[9131f3] | 69 | cout << "Testing the tremolo parser." << endl;
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| 70 | TremoloParser* testParser = new TremoloParser();
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[b8d4a3] | 71 | stringstream input, output;
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| 72 | string waterTremolo;
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[4415da] | 73 |
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| 74 | // Atomdata beginning with "# ATOMDATA"
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[b8d4a3] | 75 | waterTremolo = "# ATOMDATA\tId\tname\tType\tx=3\n";
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[9131f3] | 76 | input << waterTremolo;
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| 77 | testParser->load(&input);
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[b8d4a3] | 78 | testParser->save(&output);
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| 79 | CPPUNIT_ASSERT(waterTremolo == output.str());
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[4415da] | 80 | input.clear();
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[b8d4a3] | 81 | output.clear();
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[4415da] | 82 |
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| 83 | // Atomdata beginning with "#ATOMDATA"
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[b8d4a3] | 84 | waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
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| 85 | input << waterTremolo;
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| 86 | testParser->load(&input);
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| 87 | testParser->save(&output);
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| 88 | CPPUNIT_ASSERT(output.str().find("hydrogen") != string::npos);
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| 89 | input.clear();
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| 90 | output.clear();
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| 91 |
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| 92 | // Invalid key in Atomdata line
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| 93 | waterTremolo = "#\n#ATOMDATA Id name foo Type x=3\n\n\n";
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[4415da] | 94 | input << waterTremolo;
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| 95 | testParser->load(&input);
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[b8d4a3] | 96 | //TODO: proove invalidity
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[9131f3] | 97 | input.clear();
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[b8d4a3] | 98 | }
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| 99 |
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| 100 | void ParserUnitTest::readTremoloCoordinatesTest() {
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| 101 | TremoloParser* testParser = new TremoloParser();
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| 102 | stringstream input;
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| 103 | string waterTremolo;
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[4415da] | 104 |
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| 105 | // One simple data line
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[b8d4a3] | 106 | waterTremolo = "#\n#ATOMDATA Id name Type x=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
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[9131f3] | 107 | input << waterTremolo;
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| 108 | testParser->load(&input);
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[b9b604] | 109 | CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(1))->x[0] == 3.0);
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[4415da] | 110 | input.clear();
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[b8d4a3] | 111 | }
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[4415da] | 112 |
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[b8d4a3] | 113 | void ParserUnitTest::readTremoloVelocityTest() {
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| 114 | TremoloParser* testParser = new TremoloParser();
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| 115 | stringstream input;
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| 116 | string waterTremolo;
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| 117 |
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| 118 | // One simple data line
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| 119 | waterTremolo = "#\n#ATOMDATA Id name Type u=3\n1 hydrogen H 3.0 4.5 0.1\n\n";
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| 120 | input << waterTremolo;
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| 121 | testParser->load(&input);
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[b9b604] | 122 | CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(1))->v[0] == 3.0);
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[b8d4a3] | 123 | input.clear();
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| 124 | }
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| 125 |
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| 126 | void ParserUnitTest::readTremoloNeighborInformationTest() {
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| 127 | TremoloParser* testParser = new TremoloParser();
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| 128 | stringstream input;
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| 129 | string waterTremolo;
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| 130 |
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| 131 | // Neighbor data
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| 132 | waterTremolo = "#\n#ATOMDATA Id Type neighbors=2\n1 H 3 0\n2 H 3 0\n3 O 1 2\n";
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| 133 | input << waterTremolo;
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| 134 | testParser->load(&input);
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| 135 |
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| 136 | CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
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| 137 | CPPUNIT_ASSERT(World::getInstance().getAtom(AtomByType(8))->
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| 138 | IsBondedTo(World::getInstance().getAtom(AtomByType(1))));
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| 139 | input.clear();
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| 140 | }
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| 141 |
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| 142 | void ParserUnitTest::readAndWriteTremoloImprDataInformationTest() {
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| 143 | TremoloParser* testParser = new TremoloParser();
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| 144 | stringstream input, output;
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| 145 | string waterTremolo;
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| 146 |
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| 147 | // Neighbor data
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| 148 | waterTremolo = "#\n#ATOMDATA Id Type imprData\n8 H 9-10\n9 H 10-8,8-10\n10 O -\n";
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[4415da] | 149 | input << waterTremolo;
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| 150 | testParser->load(&input);
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[b8d4a3] | 151 | testParser->save(&output);
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| 152 | CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
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| 153 | CPPUNIT_ASSERT(output.str().find("2-0,0-2") != string::npos);
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[4415da] | 154 | input.clear();
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[b8d4a3] | 155 | output.clear();
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| 156 | }
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| 157 |
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| 158 | void ParserUnitTest::readAndWriteTremoloTorsionInformationTest() {
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| 159 | TremoloParser* testParser = new TremoloParser();
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| 160 | stringstream input, output;
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| 161 | string waterTremolo;
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| 162 |
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| 163 | // Neighbor data
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| 164 | waterTremolo = "#\n#ATOMDATA Id Type torsion\n8 H 9-10\n9 H 10-8,8-10\n10 O -\n";
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| 165 | input << waterTremolo;
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| 166 | testParser->load(&input);
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| 167 | testParser->save(&output);
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| 168 | CPPUNIT_ASSERT_EQUAL(3, World::getInstance().numAtoms());
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| 169 | CPPUNIT_ASSERT(output.str().find("2-0,0-2") != string::npos);
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| 170 | input.clear();
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| 171 | output.clear();
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| 172 | }
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| 173 |
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| 174 | void ParserUnitTest::writeTremoloTest() {
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| 175 | TremoloParser* testParser = new TremoloParser();
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| 176 | stringstream output;
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| 177 |
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| 178 | // with the maximum number of fields and minimal information, default values are printed
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| 179 | atom* newAtom = World::getInstance().createAtom();
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| 180 | newAtom->type = World::getInstance().getPeriode()->FindElement(1);
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| 181 | 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");
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| 182 | testParser->save(&output);
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| 183 | 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");
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[4415da] | 184 |
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[9131f3] | 185 | cout << "testing the tremolo parser is done" << endl;
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| 186 | }
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