Candidate_v1.7.0
stable
|
Last change
on this file since 0f9eb0 was 1413f4, checked in by Frederik Heber <heber@…>, 12 years ago |
|
Added LennardJones pair potential.
- this is for later fitting between order-1 fragments.
- also added regression test for LJ fitting.
|
-
Property mode
set to
100644
|
|
File size:
1.0 KB
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * PairPotential_LennardJonesUnitTest.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Jul 05, 2013
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef PAIRPOTENTIAL_LENNARDJONESUNITTEST_HPP_
|
|---|
| 9 | #define PAIRPOTENTIAL_LENNARDJONESUNITTEST_HPP_
|
|---|
| 10 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 | #include <vector>
|
|---|
| 17 |
|
|---|
| 18 | #include <cppunit/extensions/HelperMacros.h>
|
|---|
| 19 |
|
|---|
| 20 | /********************************************** Test classes **************************************/
|
|---|
| 21 |
|
|---|
| 22 | class PairPotential_LennardJonesTest : public CppUnit::TestFixture
|
|---|
| 23 | {
|
|---|
| 24 | CPPUNIT_TEST_SUITE( PairPotential_LennardJonesTest) ;
|
|---|
| 25 | CPPUNIT_TEST ( operatorTest );
|
|---|
| 26 | CPPUNIT_TEST ( derivativeTest );
|
|---|
| 27 | CPPUNIT_TEST ( parameter_derivativeTest );
|
|---|
| 28 | CPPUNIT_TEST_SUITE_END();
|
|---|
| 29 |
|
|---|
| 30 | public:
|
|---|
| 31 | void setUp();
|
|---|
| 32 | void tearDown();
|
|---|
| 33 | void operatorTest();
|
|---|
| 34 | void derivativeTest();
|
|---|
| 35 | void parameter_derivativeTest();
|
|---|
| 36 |
|
|---|
| 37 |
|
|---|
| 38 | private:
|
|---|
| 39 | typedef std::vector<double> data_t;
|
|---|
| 40 | data_t input;
|
|---|
| 41 | data_t output;
|
|---|
| 42 | double epsilon, sigma;
|
|---|
| 43 | };
|
|---|
| 44 |
|
|---|
| 45 | #endif /* PAIRPOTENTIAL_LENNARDJONESUNITTEST_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
