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             : #include "DataCollectionObject.h"
      23             : #include "tools/PDB.h"
      24             : 
      25             : namespace PLMD {
      26             : namespace analysis {
      27             : 
      28        7556 : void DataCollectionObject::setAtomNumbersAndArgumentNames( const std::string& action_label, const std::vector<AtomNumber>& ind, const std::vector<std::string>& arg_names ) {
      29        7556 :   myaction=action_label; indices.resize( ind.size() ); positions.resize( indices.size() );
      30       21193 :   for(unsigned i=0; i<ind.size(); ++i) indices[i]=ind[i];
      31       16583 :   for(unsigned i=0; i<arg_names.size(); ++i) args.insert( std::pair<std::string,double>( arg_names[i], 0.0 ) );
      32        7556 : }
      33             : 
      34        7556 : void DataCollectionObject::setAtomPositions( const std::vector<Vector>& pos ) {
      35             :   plumed_dbg_assert( pos.size()==positions.size() && pos.size()==indices.size() );
      36       21193 :   for(unsigned i=0; i<positions.size(); ++i) positions[i]=pos[i];
      37        7556 : }
      38             : 
      39       16321 : void DataCollectionObject::setArgument( const std::string& name, const double& value ) {
      40             :   std::map<std::string,double>::iterator it = args.find(name);
      41       16321 :   if( it!=args.end() ) it->second = value;
      42        6694 :   else args.insert( std::pair<std::string,double>( name, value ) );
      43       16321 : }
      44             : 
      45      522438 : bool DataCollectionObject::transferDataToPDB( PDB& mypdb ) {
      46             :   // Check if PDB contains argument names
      47      522438 :   std::vector<std::string> pdb_args( mypdb.getArgumentNames() );
      48             :   // Now set the argument values
      49             :   std::map<std::string,double>::iterator it;
      50     2024164 :   for(unsigned i=0; i<pdb_args.size(); ++i) {
      51             :     it=args.find( pdb_args[i] );
      52     1501726 :     if( it==args.end() ) return false;
      53     1501726 :     mypdb.setArgumentValue( pdb_args[i], it->second );
      54             :   }
      55             :   // Now set the atomic positions
      56      522438 :   std::vector<AtomNumber> pdb_pos( mypdb.getAtomNumbers() );
      57      522438 :   if( pdb_pos.size()==positions.size() ) mypdb.setAtomPositions( positions );
      58       29720 :   else if( pdb_pos.size()>0 ) plumed_merror("This feature is currently not ready");
      59             :   return true;
      60      522438 : }
      61             : 
      62             : }
      63             : }