source: src/Potentials/Specifics/unittests/ConstantPotentialUnitTest.cpp@ 35d171

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Last change on this file since 35d171 was e1fe7e, checked in by Frederik Heber <heber@…>, 11 years ago

FunctionModel now uses list_of_arguments to split sequence of subsets of distances.

  • this fixes ambiguities with the set of distances: Imagine the distances within a water molecule as OH (A) and HH (B). We then may have a sequence of argument_t as AABAAB. And with the current implementation of CompoundPotential::splitUpArgumentsByModels() we would always choose the latter (and more complex) model. Hence, we make two calls to TriplePotential_Angle, instead of calls twice to PairPotential_Harmonic for A, one to PairPotential_Harmonic for B, and once to TriplePotential_Angle for AAB.
  • now, we new list looks like A,A,B,AAB where each tuple of distances can be uniquely associated with a specific potential.
  • changed signatures of EmpiricalPotential::operator(), ::derivative(), ::parameter_derivative(). This involved changing all of the current specific potentials and CompoundPotential.
  • TrainingData must discern between the InputVector_t (just all distances) and the FilteredInputVector_t (tuples of subsets of distances).
  • FunctionApproximation now has list_of_arguments_t as parameter to evaluate() and evaluate_derivative().
  • DOCU: docu change in TrainingData.
  • Property mode set to 100644
File size: 2.9 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2013 Frederik Heber. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * ConstantPotentialUnitTest.cpp
25 *
26 * Created on: May 09, 2013
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35using namespace std;
36
37#include <cppunit/CompilerOutputter.h>
38#include <cppunit/extensions/TestFactoryRegistry.h>
39#include <cppunit/ui/text/TestRunner.h>
40
41#include "ConstantPotentialUnitTest.hpp"
42
43#include <boost/assign.hpp>
44
45#include "CodePatterns/Assert.hpp"
46
47#include "FunctionApproximation/FunctionArgument.hpp"
48#include "Potentials/Specifics/ConstantPotential.hpp"
49#include "Potentials/helpers.hpp"
50
51using namespace boost::assign;
52
53#ifdef HAVE_TESTRUNNER
54#include "UnitTestMain.hpp"
55#endif /*HAVE_TESTRUNNER*/
56
57/********************************************** Test classes **************************************/
58
59// Registers the fixture into the 'registry'
60CPPUNIT_TEST_SUITE_REGISTRATION( ConstantPotentialTest );
61
62const double offset = 0.1;
63
64void ConstantPotentialTest::setUp()
65{
66 // failing asserts should be thrown
67 ASSERT_DO(Assert::Throw);
68}
69
70
71void ConstantPotentialTest::tearDown()
72{
73}
74
75/** UnitTest for operator()
76 */
77void ConstantPotentialTest::operatorTest()
78{
79 ConstantPotential::ParticleTypes_t types;
80 ConstantPotential constant(types, offset);
81 CPPUNIT_ASSERT(
82 Helpers::isEqual(
83 offset,
84 constant( FunctionModel::list_of_arguments_t() )[0]
85 )
86 );
87}
88
89/** UnitTest for derivative()
90 */
91void ConstantPotentialTest::derivativeTest()
92{
93 ConstantPotential::ParticleTypes_t types;
94 ConstantPotential constant(types, offset);
95 CPPUNIT_ASSERT(
96 Helpers::isEqual(
97 0.,
98 constant.derivative(
99 FunctionModel::list_of_arguments_t()
100 )[0]
101 )
102 );
103}
104
105
106/** UnitTest for parameter_derivative()
107 */
108void ConstantPotentialTest::parameter_derivativeTest()
109{
110 ConstantPotential::ParticleTypes_t types;
111 ConstantPotential constant(types, offset);
112 CPPUNIT_ASSERT(
113 Helpers::isEqual(
114 1.,
115 constant.parameter_derivative(
116 FunctionModel::list_of_arguments_t(),
117 0
118 )[0]
119 )
120 );
121}
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