Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 7516f6 was 1413f4, checked in by Frederik Heber <heber@…>, 12 years ago |
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Added LennardJones pair potential.
- this is for later fitting between order-1 fragments.
- also added regression test for LJ fitting.
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-
Property mode
set to
100644
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File size:
1.0 KB
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| 1 | /*
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| 2 | * PairPotential_LennardJonesUnitTest.hpp
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| 3 | *
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| 4 | * Created on: Jul 05, 2013
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef PAIRPOTENTIAL_LENNARDJONESUNITTEST_HPP_
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| 9 | #define PAIRPOTENTIAL_LENNARDJONESUNITTEST_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 | #include <vector>
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| 17 |
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| 18 | #include <cppunit/extensions/HelperMacros.h>
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| 19 |
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| 20 | /********************************************** Test classes **************************************/
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| 21 |
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| 22 | class PairPotential_LennardJonesTest : public CppUnit::TestFixture
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| 23 | {
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| 24 | CPPUNIT_TEST_SUITE( PairPotential_LennardJonesTest) ;
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| 25 | CPPUNIT_TEST ( operatorTest );
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| 26 | CPPUNIT_TEST ( derivativeTest );
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| 27 | CPPUNIT_TEST ( parameter_derivativeTest );
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| 28 | CPPUNIT_TEST_SUITE_END();
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| 29 |
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| 30 | public:
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| 31 | void setUp();
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| 32 | void tearDown();
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| 33 | void operatorTest();
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| 34 | void derivativeTest();
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| 35 | void parameter_derivativeTest();
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| 36 |
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| 37 |
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| 38 | private:
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| 39 | typedef std::vector<double> data_t;
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| 40 | data_t input;
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| 41 | data_t output;
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| 42 | double epsilon, sigma;
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| 43 | };
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| 44 |
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| 45 | #endif /* PAIRPOTENTIAL_LENNARDJONESUNITTEST_HPP_ */
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