Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2011-2019 The plumed team
3 : (see the PEOPLE file at the root of the distribution for a list of names)
4 :
5 : See http://www.plumed.org for more information.
6 :
7 : This file is part of plumed, version 2.
8 :
9 : plumed is free software: you can redistribute it and/or modify
10 : it under the terms of the GNU Lesser General Public License as published by
11 : the Free Software Foundation, either version 3 of the License, or
12 : (at your option) any later version.
13 :
14 : plumed 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 Lesser General Public License for more details.
18 :
19 : You should have received a copy of the GNU Lesser General Public License
20 : along with plumed. If not, see <http://www.gnu.org/licenses/>.
21 : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
22 : #ifndef __PLUMED_tools_AtomNumber_h
23 : #define __PLUMED_tools_AtomNumber_h
24 :
25 : #include "Exception.h"
26 : #include <limits>
27 :
28 : namespace PLMD {
29 :
30 : /**
31 : \ingroup TOOLBOX
32 : Simple class to store the index of an atom.
33 : It is just an unsigned, with all the methods inlined for better efficiency.
34 : Its special thing is that it is only accessed through serial(), index(),
35 : setSerial() and setIndex() methods, so that there
36 : no ambiguity about using the "from 0" (index) or
37 : "from 1" (serial) numbering (names as in VMD convention).
38 : */
39 : class AtomNumber {
40 : unsigned index_;
41 : /// Construct with a given index.
42 : /// This constructor is kept private to avoid implicit cast.
43 : explicit AtomNumber(unsigned);
44 : public:
45 : /// Initialize to index=0 (serial=1)
46 : AtomNumber();
47 : /// Returns the serial number
48 : unsigned serial()const;
49 : /// Returns the index number
50 : unsigned index()const;
51 : /// Sets the atom number by serial, returning a reference to the AtomNumber itself.
52 : AtomNumber & setSerial(unsigned);
53 : /// Sets the atom number by index, returning a reference to the AtomNumber itself.
54 : AtomNumber & setIndex(unsigned);
55 : /// Returns an AtomNumber with a specified serial.
56 : static AtomNumber serial(unsigned);
57 : /// Returns an AtomNumber with a specified index.
58 : static AtomNumber index(unsigned);
59 : /// Comparison operators
60 : friend bool operator<(const AtomNumber&,const AtomNumber&);
61 : /// Comparison operators
62 : friend bool operator>(const AtomNumber&,const AtomNumber&);
63 : /// Comparison operators
64 : friend bool operator<=(const AtomNumber&,const AtomNumber&);
65 : /// Comparison operators
66 : friend bool operator>=(const AtomNumber&,const AtomNumber&);
67 : /// Comparison operators
68 : friend bool operator==(const AtomNumber&,const AtomNumber&);
69 : /// Comparison operators
70 : friend bool operator!=(const AtomNumber&,const AtomNumber&);
71 : };
72 :
73 : inline
74 283790 : AtomNumber::AtomNumber() {
75 283746 : index_=0;
76 : }
77 :
78 : inline
79 : AtomNumber::AtomNumber(unsigned i) {
80 : index_=i;
81 : }
82 :
83 : inline
84 : unsigned AtomNumber::serial()const {
85 164029 : return index_+1;
86 : }
87 :
88 : inline
89 : unsigned AtomNumber::index()const {
90 8438737 : return index_;
91 : }
92 :
93 : inline
94 255164 : AtomNumber & AtomNumber::setSerial(unsigned i) {
95 255164 : plumed_massert(i>0,"serial of an atom cannot be zero");
96 255164 : plumed_massert(i<std::numeric_limits<unsigned>::max()/2,"serial cannot be negative");
97 255164 : index_=i-1;
98 255164 : return *this;
99 : }
100 :
101 : inline
102 : AtomNumber & AtomNumber::setIndex(unsigned i) {
103 52 : index_=i;
104 : return *this;
105 : }
106 :
107 : inline
108 : AtomNumber AtomNumber::serial(unsigned i) {
109 : plumed_massert(i>0,"serial of an atom cannot be zero");
110 : plumed_massert(i<std::numeric_limits<unsigned>::max()/2,"serial cannot be negative");
111 : return AtomNumber(i-1);
112 : }
113 :
114 : inline
115 : AtomNumber AtomNumber::index(unsigned i) {
116 : return AtomNumber(i);
117 : }
118 :
119 : inline
120 : bool operator<(const AtomNumber&a,const AtomNumber&b) {
121 44699453 : return a.index_<b.index_;
122 : }
123 :
124 : inline
125 : bool operator>(const AtomNumber&a,const AtomNumber&b) {
126 : return a.index_>b.index_;
127 : }
128 :
129 : inline
130 : bool operator<=(const AtomNumber&a,const AtomNumber&b) {
131 : return a.index_<=b.index_;
132 : }
133 :
134 : inline
135 : bool operator>=(const AtomNumber&a,const AtomNumber&b) {
136 : return a.index_>=b.index_;
137 : }
138 :
139 : inline
140 : bool operator==(const AtomNumber&a,const AtomNumber&b) {
141 40334 : return a.index_==b.index_;
142 : }
143 :
144 : inline
145 : bool operator!=(const AtomNumber&a,const AtomNumber&b) {
146 235860561 : return a.index_!=b.index_;
147 : }
148 :
149 : }
150 :
151 : #endif
152 :
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