Candidate_v1.6.1
Last change
on this file was eb1efe, checked in by Frederik Heber <heber@…>, 12 years ago |
Extended LevMartester to fit a Tersoff potential to the first order fragments.
- this required adding a globalid to argument_t for the triplefunction to work,
i.e. in order to get at possible neighbouring atoms and their distances. This
requires some global information.
- TESTFIX: We don't need static variable CurrentConfiguration in
ManyBodyPotential_TersoffTest anymore as we have the index to the current
configuration now stored in each argument_t.
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-
Property mode
set to
100644
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File size:
1.3 KB
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1 | /*
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2 | * ManyBodyPotential_TersoffUnitTest.hpp
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3 | *
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4 | * Created on: Oct 04, 2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_
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9 | #define MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_
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10 |
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11 | // include config.h
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12 | #ifdef HAVE_CONFIG_H
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13 | #include <config.h>
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14 | #endif
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15 |
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16 |
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17 | #include <cppunit/extensions/HelperMacros.h>
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18 |
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19 | #include <vector>
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20 |
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21 | #include "LinearAlgebra/Vector.hpp"
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22 |
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23 | #include "FunctionApproximation/FunctionModel.hpp"
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24 |
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25 | class ManyBodyPotential_Tersoff;
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26 |
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27 | /********************************************** Test classes **************************************/
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28 |
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29 | class ManyBodyPotential_TersoffTest : public CppUnit::TestFixture
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30 | {
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31 | CPPUNIT_TEST_SUITE( ManyBodyPotential_TersoffTest) ;
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32 | CPPUNIT_TEST ( operatorTest );
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33 | CPPUNIT_TEST ( derivativeTest );
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34 | CPPUNIT_TEST ( parameter_derivativeTest );
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35 | CPPUNIT_TEST_SUITE_END();
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36 |
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37 | public:
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38 | void setUp();
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39 | void tearDown();
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40 | void operatorTest();
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41 | void derivativeTest();
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42 | void parameter_derivativeTest();
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43 |
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44 | typedef std::vector<Vector> configuration_t;
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45 | typedef std::vector<configuration_t> configurations_t;
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46 | static configurations_t configurations;
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47 | private:
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48 | FunctionModel::parameters_t params;
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49 | typedef std::vector<double> data_t;
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50 | data_t output;
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51 | };
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52 |
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53 | #endif /* MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_ */
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