Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2017-2023 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 "core/Action.h"
      23             : #include "core/ActionRegister.h"
      24             : #include "core/PlumedMain.h"
      25             : #include <string>
      26             : 
      27             : namespace PLMD {
      28             : namespace isdb {
      29             : 
      30             : //+PLUMEDOC ISDB_GENERIC SELECTOR
      31             : /*
      32             : Defines a variable (of the type double) inside the PLUMED code that can be used and modified by other actions.
      33             : 
      34             : A \ref SELECTOR can be used for example to activate or modify a bias based on its current value.
      35             : 
      36             : \par Examples
      37             : 
      38             : A typical example is the simulated-tempering like approach activated by \ref RESCALE.
      39             : In this example the total potential energy of the system is scaled
      40             : by a parameter defined on a grid of dimension NBIN in the range from 1 to MAX_RESCALE.
      41             : The value of the scaling parameter is determined by the current value of the \ref SELECTOR GAMMA.
      42             : The value of the \ref SELECTOR is updated by a MC protocol inside the \ref RESCALE class.
      43             : A well-tempered metadynamics potential is used to enhance sampling in the \ref SELECTOR space.
      44             : 
      45             : \plumedfile
      46             : ene:  ENERGY
      47             : 
      48             : SELECTOR NAME=GAMMA VALUE=0
      49             : 
      50             : RESCALE ...
      51             : LABEL=res ARG=ene TEMP=300
      52             : SELECTOR=GAMMA MAX_RESCALE=1.2 NBIN=2
      53             : W0=1000 BIASFACTOR=100.0 BSTRIDE=2000 BFILE=bias.dat
      54             : ...
      55             : 
      56             : PRINT FILE=COLVAR ARG=* STRIDE=100
      57             : \endplumedfile
      58             : 
      59             : */
      60             : //+ENDPLUMEDOC
      61             : 
      62             : class Selector:
      63             :   public Action {
      64             : public:
      65             :   static void registerKeywords( Keywords& keys );
      66             :   explicit Selector(const ActionOptions&ao);
      67           0 :   void calculate() override {}
      68           0 :   void apply() override {}
      69             : };
      70             : 
      71             : PLUMED_REGISTER_ACTION(Selector,"SELECTOR")
      72             : 
      73           4 : void Selector::registerKeywords( Keywords& keys ) {
      74           4 :   Action::registerKeywords(keys);
      75           4 :   keys.add("compulsory","NAME","name of the SELECTOR");
      76           4 :   keys.add("compulsory","VALUE","set (initial) value of the SELECTOR");
      77           4 : }
      78             : 
      79           2 : Selector::Selector(const ActionOptions&ao):
      80           2 :   Action(ao) {
      81             :   std::string name;
      82           2 :   parse("NAME", name);
      83             :   double value;
      84           2 :   parse("VALUE", value);
      85           2 :   plumed.passMap[name] = value;
      86           2 : }
      87             : 
      88             : }
      89             : }
      90             :