source: src/FunctionApproximation/FunctionArgument.hpp@ 691be4

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Last change on this file since 691be4 was 691be4, checked in by Frederik Heber <heber@…>, 12 years ago

FunctionArgument now contains charges, too, and rewrote Extractors accordingly.

  • gatherDistancesFromFragment is now what we mostly want: Returns exactly the arguments in the way we specify.
  • PairPotential_AngleUnitTest now has gives additional types to potential's cstor.
  • Property mode set to 100644
File size: 3.7 KB
Line 
1/*
2 * FunctionArgument.hpp
3 *
4 * Created on: 02.10.2012
5 * Author: heber
6 */
7
8#ifndef FUNCTIONARGUMENT_HPP_
9#define FUNCTIONARGUMENT_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <utility>
17#include <iosfwd>
18
19/** This class encapsulates all information with respect to a single argument
20 * for a high-dimensional model function.
21 *
22 * We restrict ourselves here to a function that dependent on a set of
23 * three-dimensional vectors, i.e. a set of positions in space. And for
24 * the moment to distances in between these sets.
25 *
26 */
27struct argument_t
28{
29 //!> grant operator access to private parts
30 friend std::ostream& operator<<(std::ostream &ost, const argument_t &arg);
31
32 //!> typedef for the two indices of the argument
33 typedef std::pair<size_t, size_t> indices_t;
34 //!> typedef for the underlying type of the particle
35 typedef int ParticleType_t;
36 //!> typedef for the two particle types of the argument
37 typedef std::pair<ParticleType_t, ParticleType_t> types_t;
38
39 /** Default constructor for class argument_t.
40 *
41 */
42 argument_t() :
43 indices( std::make_pair(0,1) ),
44 types( std::make_pair(0,0) ),
45 distance(0.),
46 globalid(-1)
47 {}
48
49 /** Constructor for class argument_t.
50 *
51 * This constructors uses the index pair (0,1) as default.
52 *
53 * \param _distance distance argument
54 */
55 argument_t(const double &_distance) :
56 indices( std::make_pair(0,1) ),
57 types( std::make_pair(0,0) ),
58 distance(_distance),
59 globalid(-1)
60 {}
61
62 /** Constructor for class argument_t.
63 *
64 * \param _indices pair of indices associated with the \a _distance
65 * \param _distance distance argument
66 */
67 argument_t(const indices_t &_indices, const double &_distance) :
68 indices( _indices ),
69 types( std::make_pair(0,0) ),
70 distance(_distance),
71 globalid(-1)
72 {}
73
74 /** Constructor for class argument_t.
75 *
76 * \param _indices pair of indices associated with the \a _distance
77 * \param _types pair of particle type
78 * \param _distance distance argument
79 */
80 argument_t(const indices_t &_indices, const types_t &_types, const double &_distance) :
81 indices( _indices ),
82 types( _types ),
83 distance(_distance),
84 globalid(-1)
85 {}
86
87 /** Comparator with respect to the distance.
88 *
89 * \note We'll have this as static function to allow usage in e.g. STL's sort.
90 *
91 * \param one first argument
92 * \param other other argument to compare to \a one to
93 * \return true - first distance is less
94 */
95 static bool DistanceComparator(const argument_t &one, const argument_t &other)
96 {
97 return one.distance < other.distance;
98 }
99
100 /** Comparator with respect to the pair of indices.
101 *
102 * \note We'll have this as static function to allow usage in e.g. STL's sort.
103 *
104 * \param one first argument
105 * \param other other argument to compare to \a one to
106 * \return true - first index is less or if equal, second index is less, else
107 */
108 bool static IndexComparator(const argument_t &one, const argument_t &other)
109 {
110 if (one.indices.first < other.indices.first)
111 return true;
112 else if (one.indices.first > other.indices.first)
113 return false;
114 else
115 return one.indices.second < other.indices.second;
116 }
117
118 //!> indices between which the distance is given
119 indices_t indices;
120 //!> indices between which the distance is given
121 types_t types;
122 //!> distance
123 double distance;
124 //!> global id refers to some global index, e.g. the configuration id in training set
125 size_t globalid;
126};
127
128/** Print given \a arg to stream \a ost.
129 *
130 * \param ost output stream to print to
131 * \param arg argument to print
132 * \return output stream for concatenation
133 */
134std::ostream& operator<<(std::ostream &ost, const argument_t &arg);
135
136
137#endif /* FUNCTIONARGUMENT_HPP_ */
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