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 "core/ActionRegister.h"
      23             : #include "core/ActionShortcut.h"
      24             : 
      25             : //+PLUMEDOC ANALYSIS KL_ENTROPY
      26             : /*
      27             : Calculate the KL entropy of a distribution
      28             : 
      29             : \par Examples
      30             : 
      31             : 
      32             : */
      33             : //+ENDPLUMEDOC
      34             : 
      35             : namespace PLMD {
      36             : namespace gridtools {
      37             : 
      38             : class KLEntropy : public ActionShortcut {
      39             : public:
      40             :   static void registerKeywords( Keywords& keys );
      41             :   explicit KLEntropy(const ActionOptions&ao);
      42             : };
      43             : 
      44             : PLUMED_REGISTER_ACTION(KLEntropy,"KL_ENTROPY")
      45             : 
      46           7 : void KLEntropy::registerKeywords( Keywords& keys ) {
      47           7 :   ActionShortcut::registerKeywords(keys);
      48          14 :   keys.add("compulsory","ARG","the grid that you wish to use in the KL entropy calculation");
      49          14 :   keys.add("compulsory","REFERENCE","a file containing the reference density in grid format");
      50          14 :   keys.add("compulsory","VALUE","the name of the value that should be read from the grid");
      51          14 :   keys.setValueDescription("scalar","the value of the KL-Entropy");
      52          21 :   keys.needsAction("REFERENCE_GRID"); keys.needsAction("CUSTOM"); keys.needsAction("INTEGRATE_GRID");
      53           7 : }
      54             : 
      55           5 : KLEntropy::KLEntropy( const ActionOptions& ao):
      56             :   Action(ao),
      57           5 :   ActionShortcut(ao)
      58             : {
      59             :   // Reference grid object
      60          15 :   std::string ref_str, val_str, input_g; parse("VALUE",val_str); parse("REFERENCE",ref_str); parse("ARG",input_g);
      61          10 :   readInputLine( getShortcutLabel() + "_ref: REFERENCE_GRID VALUE=" + val_str + " FILE=" + ref_str );
      62             :   // Compute KL divergence
      63           5 :   if( input_g=="") plumed_merror("could not find ARG keyword in input to KL_ENTROPY");
      64          10 :   readInputLine( getShortcutLabel()  + "_kl: CUSTOM ARG=" + input_g + "," + getShortcutLabel() + "_ref FUNC=y*log(y/(0.5*(x+y))) PERIODIC=NO");
      65             :   // Compute integral
      66          10 :   readInputLine( getShortcutLabel() + ": INTEGRATE_GRID ARG=" + getShortcutLabel() + "_kl PERIODIC=NO");
      67           5 : }
      68             : 
      69             : }
      70             : }