source: src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.hpp@ 35d171

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Last change on this file since 35d171 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.
  • Property mode set to 100644
File size: 1.3 KB
Line 
1/*
2 * ManyBodyPotential_TersoffUnitTest.hpp
3 *
4 * Created on: Oct 04, 2012
5 * Author: heber
6 */
7
8#ifndef MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_
9#define MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17#include <cppunit/extensions/HelperMacros.h>
18
19#include <vector>
20
21#include "LinearAlgebra/Vector.hpp"
22
23#include "FunctionApproximation/FunctionModel.hpp"
24
25class ManyBodyPotential_Tersoff;
26
27/********************************************** Test classes **************************************/
28
29class ManyBodyPotential_TersoffTest : public CppUnit::TestFixture
30{
31 CPPUNIT_TEST_SUITE( ManyBodyPotential_TersoffTest) ;
32 CPPUNIT_TEST ( operatorTest );
33 CPPUNIT_TEST ( derivativeTest );
34 CPPUNIT_TEST ( parameter_derivativeTest );
35 CPPUNIT_TEST_SUITE_END();
36
37public:
38 void setUp();
39 void tearDown();
40 void operatorTest();
41 void derivativeTest();
42 void parameter_derivativeTest();
43
44 typedef std::vector<Vector> configuration_t;
45 typedef std::vector<configuration_t> configurations_t;
46 static configurations_t configurations;
47private:
48 FunctionModel::parameters_t params;
49 typedef std::vector<double> data_t;
50 data_t output;
51};
52
53#endif /* MANYBODYPOTENTIAL_TERSOFFUNITTEST_HPP_ */
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