source: src/Fragmentation/Automation/unittests/MPQCDataUnitTest.cpp@ 1cfd17

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Last change on this file since 1cfd17 was cc276e, checked in by Frederik Heber <heber@…>, 13 years ago

Added MPQCCommandJob and result container MPQCData.

  • MPQCData contains data to be serialized into FragmentResult.
  • MPQCCommandJob implements mpqc-specific result extractor.
  • added unit test for MPQCCommandJob.
  • added unit test for MPQCData.
  • Property mode set to 100644
File size: 3.3 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * MPQCDataUnitTest.cpp
10 *
11 * Created on: Feb 09, 2012
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include <cppunit/CompilerOutputter.h>
21#include <cppunit/extensions/TestFactoryRegistry.h>
22#include <cppunit/ui/text/TestRunner.h>
23
24// include headers that implement a archive in simple text format
25#include <boost/archive/text_oarchive.hpp>
26#include <boost/archive/text_iarchive.hpp>
27
28#include <limits>
29#include <vector>
30
31#include "MPQCDataUnitTest.hpp"
32
33#include "Jobs/MPQCCommandJob_MPQCData.hpp"
34
35#include "CodePatterns/Assert.hpp"
36
37#ifdef HAVE_TESTRUNNER
38#include "UnitTestMain.hpp"
39#endif /*HAVE_TESTRUNNER*/
40
41/********************************************** Test classes **************************************/
42
43// Registers the fixture into the 'registry'
44CPPUNIT_TEST_SUITE_REGISTRATION( MPQCDataTest );
45
46
47void MPQCDataTest::setUp()
48{
49 // Throw assertions
50 ASSERT_DO(Assert::Throw);
51
52 data = new MPQCData;
53
54 data->energy = -37.3479855;
55 std::vector<double> force;
56 std::vector< std::vector<double> > forces;
57 force.push_back(-2.35);
58 force.push_back(-0.54);
59 force.push_back(0.345);
60 data->forces.push_back(force);
61 force.clear();
62 force.push_back(-2.35);
63 force.push_back(-0.54);
64 force.push_back(0.345);
65 data->forces.push_back( force );
66
67 CPPUNIT_ASSERT_EQUAL( (size_t)2, data->forces.size() );
68}
69
70
71void MPQCDataTest::tearDown()
72{
73 delete data;
74}
75
76/** UnitTest for operator==()
77 */
78void MPQCDataTest::operatorTest()
79{
80 MPQCData otherData;
81
82 // ascertain unequality
83 CPPUNIT_ASSERT( !(*data == otherData) );
84 CPPUNIT_ASSERT( *data != otherData );
85
86 // construct closer and closer pendant
87 otherData.energy = -37.3479855;
88 CPPUNIT_ASSERT( *data != otherData );
89 std::vector<double> force;
90 std::vector< std::vector<double> > forces;
91 force.push_back(-2.35);
92 force.push_back(-0.54);
93 force.push_back(0.345);
94 otherData.forces.push_back(force);
95 CPPUNIT_ASSERT( *data != otherData );
96 force.clear();
97 force.push_back(-2.35);
98 force.push_back(-0.54);
99 force.push_back(0.345);
100 otherData.forces.push_back( force );
101 CPPUNIT_ASSERT( *data == otherData );
102
103 // change energy
104 otherData.energy = -4;
105 CPPUNIT_ASSERT( *data != otherData );
106 otherData.energy = -37.3479855;
107 CPPUNIT_ASSERT( *data == otherData );
108
109 // change force component
110 otherData.forces[0][2] = -4;
111 CPPUNIT_ASSERT( *data != otherData );
112 otherData.forces[0][2] = 0.345;
113 CPPUNIT_ASSERT( *data == otherData );
114
115 // check sensibility
116 otherData.energy -= 1e-1*std::numeric_limits<double>::epsilon();
117 CPPUNIT_ASSERT( *data == otherData );
118 otherData.forces[1][0] -= 1e-1*std::numeric_limits<double>::epsilon();
119 CPPUNIT_ASSERT( *data == otherData );
120}
121
122/** UnitTest for serialization
123 */
124void MPQCDataTest::serializationTest()
125{
126 // serialize
127 std::stringstream outputstream;
128 boost::archive::text_oarchive oa(outputstream);
129 oa << data;
130
131 // deserialize
132 MPQCData *extractedData;
133 std::stringstream returnstream(outputstream.str());
134 boost::archive::text_iarchive ia(returnstream);
135 ia >> extractedData;
136
137 CPPUNIT_ASSERT( *data == *extractedData );
138
139 delete extractedData;
140}
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