Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 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    11856471 : AtomNumber::AtomNumber() {
      75    11856423 :   index_=0;
      76             : }
      77             : 
      78             : inline
      79             : AtomNumber::AtomNumber(unsigned i) {
      80             :   index_=i;
      81             : }
      82             : 
      83             : inline
      84             : unsigned AtomNumber::serial()const {
      85     1164307 :   return index_+1;
      86             : }
      87             : 
      88             : inline
      89             : unsigned AtomNumber::index()const {
      90    32410454 :   return index_;
      91             : }
      92             : 
      93             : inline
      94     1539714 : AtomNumber & AtomNumber::setSerial(unsigned i) {
      95     1539714 :   plumed_massert(i>0,"serial of an atom cannot be zero");
      96     1539714 :   plumed_massert(i<std::numeric_limits<unsigned>::max()/2,"serial cannot be negative");
      97     1539714 :   index_=i-1;
      98     1539714 :   return *this;
      99             : }
     100             : 
     101             : inline
     102             : AtomNumber & AtomNumber::setIndex(unsigned i) {
     103          56 :   index_=i;
     104             :   return *this;
     105             : }
     106             : 
     107             : inline
     108         696 : AtomNumber AtomNumber::serial(unsigned i) {
     109         696 :   plumed_massert(i>0,"serial of an atom cannot be zero");
     110         696 :   plumed_massert(i<std::numeric_limits<unsigned>::max()/2,"serial cannot be negative");
     111         696 :   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   378505175 :   return a.index_<b.index_;
     122             : }
     123             : 
     124             : inline
     125             : bool operator>(const AtomNumber&a,const AtomNumber&b) {
     126     7707563 :   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   170528211 :   return a.index_==b.index_;
     142             : }
     143             : 
     144             : inline
     145             : bool operator!=(const AtomNumber&a,const AtomNumber&b) {
     146             :   return a.index_!=b.index_;
     147             : }
     148             : 
     149             : }
     150             : 
     151             : #endif
     152             :