Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2023 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_analysis_DataCollectionObject_h
      23             : #define __PLUMED_analysis_DataCollectionObject_h
      24             : 
      25             : #include <map>
      26             : #include <vector>
      27             : #include "tools/Vector.h"
      28             : #include "tools/AtomNumber.h"
      29             : 
      30             : namespace PLMD {
      31             : 
      32             : class PDB;
      33             : 
      34             : namespace analysis {
      35             : 
      36             : class DataCollectionObject {
      37             :   friend class ReadAnalysisFrames;
      38             : private:
      39             : /// The label of the action in which the data is stored
      40             :   std::string myaction;
      41             : /// The list of atom numbers that are stored in the object
      42             :   std::vector<AtomNumber> indices;
      43             : /// The list of atomic positions
      44             :   std::vector<Vector> positions;
      45             : /// The map containing the arguments that we are storing
      46             :   std::map<std::string,double> args;
      47             : public:
      48             : /// Set the names and atom numbers
      49             :   void setAtomNumbersAndArgumentNames( const std::string& action_label, const std::vector<AtomNumber>& ind, const std::vector<std::string>& arg_names );
      50             : /// Set the positions of all the atoms
      51             :   void setAtomPositions( const std::vector<Vector>& pos );
      52             : /// Set the value of one of the arguments
      53             :   void setArgument( const std::string& name, const double& value );
      54             : /// Return one of the atomic positions
      55             :   Vector getAtomPosition( const AtomNumber& ind ) const ;
      56             : /// Get the value of one of the arguments
      57             :   double getArgumentValue( const std::string& name ) const ;
      58             : /// Transfer the data inside the object to a PDB object
      59             :   bool transferDataToPDB( PDB& mypdb );
      60             : };
      61             : 
      62             : inline
      63             : Vector DataCollectionObject::getAtomPosition( const AtomNumber& ind ) const {
      64             :   return positions[ind.index()];
      65             : }
      66             : 
      67             : inline
      68        6517 : double DataCollectionObject::getArgumentValue( const std::string& name ) const {
      69             :   std::map<std::string,double>::const_iterator it = args.find(name);
      70        6517 :   if( it != args.end() ) return it->second;
      71        2106 :   std::size_t dot=name.find_first_of('.'); std::string a=name.substr(0,dot);
      72        4212 :   if( a==myaction ) return args.find( name.substr(dot+1) )->second;
      73           0 :   else plumed_merror("could not find required data in collection object");
      74             : }
      75             : 
      76             : }
      77             : }
      78             : 
      79             : #endif