Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2021-2023 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_Tree_h
      23             : #define __PLUMED_tools_Tree_h
      24             : 
      25             : #include <vector>
      26             : #include "Vector.h"
      27             : #include "core/GenericMolInfo.h"
      28             : #include "AtomNumber.h"
      29             : 
      30             : namespace PLMD {
      31             : 
      32             : 
      33             : /// \ingroup TOOLBOX
      34           2 : class Tree {
      35             : 
      36             : private:
      37             :   GenericMolInfo* moldat_;
      38             :   std::vector<AtomNumber> root_;
      39             : 
      40             : public:
      41             : /// constructor
      42             :   explicit Tree(GenericMolInfo* moldat);
      43             : /// build a tree
      44             :   std::vector<AtomNumber> getTree(std::vector<AtomNumber> atoms);
      45             : /// get root
      46             :   std::vector<AtomNumber> getRoot() const;
      47             : };
      48             : 
      49             : }
      50             : 
      51             : #endif