source: src/Fragmentation/Summation/SetValues/detail.hpp@ 9cf1e2

Add_FitFragmentPartialChargesAction Fix_ChargeSampling_PBC Fix_FitPartialCharges
Last change on this file since 9cf1e2 was bd8b57, checked in by Frederik Heber <heber@…>, 9 years ago

Extracted IndexedValue from IndexedVectors.

  • we may now sum up indexed values of arbitrary type, i.e. an arbitrary class that fulfills a certain interface, and each instance connected to a specific index (within index sets).
  • added detail::force where std::vector<double> is specialized for three components.
  • IndexedVectors is now a specialization of IndexedValue for detail::force.
  • adapated usage signatures in AnalyseFragmentationResultsAction, InterfaceVMGJob, and MPQCCommandJob.
  • slight changes in IndexedVectorsUnitTest because boost::assign is no longer used for detail::force.
  • Property mode set to 100644
File size: 2.3 KB
RevLine 
[bd8b57]1/*
2 * detail.hpp
3 *
4 * Created on: Jun 12, 2016
5 * Author: heber
6 */
7
8
9#ifndef FRAGMENTATION_SUMMATION_SETVALUES_DETAIL_HPP_
10#define FRAGMENTATION_SUMMATION_SETVALUES_DETAIL_HPP_
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <vector>
18
19namespace detail {
20
21 /** This class represents a force, i.e. a vector with three components.
22 *
23 * This is used as a specific type with the necessary summation functions
24 * for IndexedValue.
25 */
26 struct force : public std::vector<double> {
27 //!> typedef for a single vector
28 typedef std::vector<double> vector_t;
29
30 /** Default constructor for a force vector.
31 *
32 * We assure that we have always three components.
33 */
34 force() :
35 std::vector<double>(FixedSize, 0.)
36 {}
37
38 /** Constructor for a force vector.
39 *
40 * \param _c1 first component
41 * \param _c2 second component
42 * \param _c3 third component
43 */
44 force(const double &_c1, const double &_c2, const double &_c3);
45
46 /** Constructor for a force vector.
47 *
48 * \param _components vector of three components
49 */
50 force(const vector_t &_components);
51
52 /** Assignment operator for the force components.
53 *
54 * \param _c1 first component
55 * \param _c2 second component
56 * \param _c3 third component
57 */
58 force& operator()(const double &_c1, const double &_c2, const double &_c3);
59
60 /** Assignment operator for the force components.
61 *
62 * \param _components vector of three components
63 */
64 force& operator()(const vector_t &_components);
65
66 /** Sum operator.
67 *
68 * \param _components vector of three components
69 */
70 force& operator+=(const vector_t &_components);
71
72 /** Subtraction operator.
73 *
74 * \param _components vector of three components
75 */
76 force& operator-=(const vector_t &_components);
77
78 /** Summation operator for two force vectors.
79 *
80 * \param other other force vector
81 * \param prefactor prefactor to use in summation (e.g. -1 gives a subtraction)
82 */
83 void superposeOtherIndexedVectors(const force &other, const double prefactor);
84
85 //!> fixed size of all value
86 static const size_t FixedSize;
87 //!> static instance representing a null vector
88 static const vector_t nullvector;
89 };
90};
91
92
93#endif /* FRAGMENTATION_SUMMATION_SETVALUES_DETAIL_HPP_ */
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