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_contour_ContourFindingObject_h
      23             : #define __PLUMED_contour_ContourFindingObject_h
      24             : 
      25             : #include "function/FunctionSetup.h"
      26             : #include "tools/RootFindingBase.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace contour {
      30             : 
      31             : template <class T>
      32           0 : class ContourFindingObject {
      33             : public:
      34             : /// This is the object that does the root finding
      35             :   RootFindingBase<ContourFindingObject<T>> mymin;
      36             : /// This holds the input grid
      37             :   // gridtools::EvaluateGridFunction
      38             :   T function;
      39             : /// Where you would like to find the contour
      40             :   double contour;
      41             : /// Get rid of constructor in future
      42           8 :   explicit ContourFindingObject() : mymin(this), contour(0.0) {}
      43             : /// Register keywords
      44             :   static void registerKeywords( Keywords& keys );
      45             : /// Get the contour value -- this will become static in future
      46             :   double getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const ;
      47             : /// Read in the contour object
      48             :   static void read( ContourFindingObject& func, ActionWithArguments* action, function::FunctionOptions& options );
      49             : /// Find the contour
      50             :   static void findContour( const ContourFindingObject& myobj, const std::vector<double>& direction, std::vector<double>& point );
      51             : };
      52             : 
      53             : template <class T>
      54          11 : void ContourFindingObject<T>::registerKeywords( Keywords& keys ) {
      55          11 :   keys.add("compulsory","CONTOUR","the value we would like to draw the contour at in the space");
      56          11 :   T::registerKeywords(keys);
      57          11 :   keys.remove("ZERO_OUTSIDE_GRID_RANGE");
      58          11 : }
      59             : 
      60             : template <class T>
      61           4 : void ContourFindingObject<T>::read( ContourFindingObject& func, ActionWithArguments* action, function::FunctionOptions& options ) {
      62           4 :   action->parse("CONTOUR",func.contour);
      63           4 :   T::read( func.function, action, options );
      64           4 : }
      65             : 
      66             : template <class T>
      67        1896 : void ContourFindingObject<T>::findContour( const ContourFindingObject& myobj, const std::vector<double>& direction, std::vector<double>& point ) {
      68        1896 :   myobj.mymin.linesearch( direction, point, &ContourFindingObject<T>::getDifferenceFromContour );
      69        1896 : }
      70             : 
      71             : template <class T>
      72       13485 : double ContourFindingObject<T>::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const {
      73       13485 :   std::vector<double> vals(1);
      74             :   auto funcout = function::FunctionOutput::create( 1,
      75             :                  vals.data(),
      76             :                  x.size(),
      77             :                  der.data() );
      78       13485 :   T::calc( function,
      79             :            false,
      80             :            View<const double>(x.data(),x.size()),
      81             :            funcout );
      82       13485 :   return vals[0] - contour;
      83             : }
      84             : 
      85             : }
      86             : }
      87             : #endif