source: src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp@ 2ae400

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Last change on this file since 2ae400 was 6829d2, checked in by Frederik Heber <heber@…>, 8 years ago

MPQCData additionally stores the atomic number per nuclei.

  • in case of DoSampleValenceOnly the charge does not represent the atomic number and moreover it is no longer unique. However, we need this unique association for fitting potentials to the fragment results.
  • TESTFIX: set all tests to XFAIL that parse either fragmentation results or homologies.
  • TESTFIX: needed to adapt HomologyContainerUnitTest which uses FragmentStub.
  • TESTFIX: needed to adapt FragmentUnitTest.
  • Property mode set to 100644
File size: 4.3 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 * Copyright (C) 2013 Frederik Heber. All rights reserved.
6 * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
7 *
8 *
9 * This file is part of MoleCuilder.
10 *
11 * MoleCuilder is free software: you can redistribute it and/or modify
12 * it under the terms of the GNU General Public License as published by
13 * the Free Software Foundation, either version 2 of the License, or
14 * (at your option) any later version.
15 *
16 * MoleCuilder is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 * GNU General Public License for more details.
20 *
21 * You should have received a copy of the GNU General Public License
22 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
23 */
24
25/*
26 * FragmentMock.cpp
27 *
28 * Created on: Dec 20, 2012
29 * Author: heber
30 */
31
32
33// include config.h
34#ifdef HAVE_CONFIG_H
35#include <config.h>
36#endif
37
38// include headers that implement a archive in simple text format
39// otherwise BOOST_CLASS_EXPORT_IMPLEMENT has no effect
40#include <boost/archive/text_oarchive.hpp>
41#include <boost/archive/text_iarchive.hpp>
42
43#include "CodePatterns/MemDebug.hpp"
44
45#include "Fragmentation/Summation/SetValues/Fragment.hpp"
46
47#include <iostream>
48#include <vector>
49
50/** Default constructor of class Fragment.
51 *
52 */
53Fragment::Fragment() {}
54
55/** Constructor of class Fragment.
56 *
57 * @param _positions given positions
58 * @param _atomicnumbers given atomic numbers
59 * @param _charges given charges
60 */
61Fragment::Fragment(
62 const positions_t &_positions,
63 const atomicnumbers_t &_atomicnumbers,
64 const charges_t &_charges)
65{}
66
67/** Adding another fragment onto this one.
68 *
69 * \note The operation is area-conserving, i.e. the new area is the sum of
70 * both areas.
71 *
72 * @param other other fragment
73 * @return ref to this instance
74 */
75Fragment& Fragment::operator+=(const Fragment &other)
76 { return *this; }
77
78/** Assignment operator.
79 *
80 * @param other other fragment to make ourselves equal to
81 * @return ref to this instance
82 */
83Fragment& Fragment::operator=(const Fragment &other)
84{ return *this; }
85
86/** Subtracting another fragment from this one.
87 *
88 * @param other other fragment
89 * @return ref to this instance
90 */
91Fragment& Fragment::operator-=(const Fragment &other)
92{ return *this; }
93
94/** Getter for all stored positions.
95 *
96 * @return vector of positions
97 */
98Fragment::positions_t Fragment::getPositions() const
99{ return positions_t(); }
100
101/** Getter for all stored atomic numbers.
102 *
103 * @return vector of atomic numbers
104 */
105Fragment::atomicnumbers_t Fragment::getAtomicNumbers() const
106{ return atomicnumbers_t(); }
107
108/** Getter for all stored charges.
109 *
110 * @return vector of charges
111 */
112Fragment::charges_t Fragment::getCharges() const
113{ return charges_t(); }
114
115/** Equality operator.
116 *
117 * @param other other instance to check against
118 * @return true - both are equal, false - some nucleus_t differ
119 */
120bool Fragment::operator==(const Fragment& other) const
121{ return true; }
122
123/** Creates type nucleus_t from given \a position and \a charge.
124 *
125 * @param position position of nucleus to create
126 * @param charge charge of nucleus to create
127 * @return nucleus with given \a position and \a charge
128 */
129// static nucleus_t Fragment::createNucleus(const position_t &position, const double charge);
130
131/** Helper function to check whether two positions are equal.
132 *
133 * @param a first position
134 * @param b second position
135 * @return a equals b within numerical precision
136 */
137// static bool Fragment::isPositionEqual(const position_t &a, const position_t &b);
138
139//
140//// we need to explicitly instantiate the serialization functions
141//BOOST_CLASS_EXPORT_IMPLEMENT(Fragment)
142
143/** Equality operator for two nuclei.
144 *
145 * @param a first nuclei
146 * @param b second nuclei
147 * @return true - both have same position and charge, false - either charge or position is different
148 */
149bool operator==(const Fragment::nucleus_t &a, const Fragment::nucleus_t &b)
150{ return true; }
151
152std::ostream & operator<<(std::ostream &ost, const Fragment::nucleus_t &n)
153{ return ost; }
154
155std::ostream & operator<<(std::ostream &ost, const Fragment &f)
156{ return ost; }
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