Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2018 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_gridtools_ContourFindingBase_h
      23             : #define __PLUMED_gridtools_ContourFindingBase_h
      24             : 
      25             : #include "ActionWithInputGrid.h"
      26             : #include "tools/RootFindingBase.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace gridtools {
      30             : 
      31           3 : class ContourFindingBase : public ActionWithInputGrid {
      32             : private:
      33             : /// Stuff for output
      34             :   OFile of;
      35             :   double lenunit;
      36             :   std::string fmt_xyz;
      37             : /// This is the object that does the root finding
      38             :   RootFindingBase<ContourFindingBase> mymin;
      39             : /// The data is stored in a grid
      40             :   vesselbase::StoreDataVessel* mydata;
      41             : protected:
      42             : /// Where you would like to find the contour
      43             :   double contour;
      44             : /// Find a contour along line specified by direction
      45             :   void findContour( const std::vector<double>& direction, std::vector<double>& point ) const ;
      46             : public:
      47             :   static void registerKeywords( Keywords& keys );
      48             :   explicit ContourFindingBase(const ActionOptions&ao);
      49             : /// Get the contour value
      50             :   double getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const ;
      51             : /// Overwrite not needed stuff
      52          17 :   unsigned getNumberOfDerivatives() { return 0; }
      53             : /// This is not periodic
      54           0 :   bool isPeriodic() { return false; }
      55             : /// Number of quantities is the number of points in each point on the grid
      56          12 :   virtual unsigned getNumberOfQuantities() const { return 1 + ingrid->getDimension(); }
      57             : /// This does output if needs be
      58             :   void finishAveraging();
      59             : };
      60             : 
      61             : inline
      62        1046 : void ContourFindingBase::findContour( const std::vector<double>& direction, std::vector<double>& point ) const {
      63        1046 :   mymin.linesearch( direction, point, &ContourFindingBase::getDifferenceFromContour );
      64        1046 : }
      65             : 
      66             : inline
      67        7309 : double ContourFindingBase::getDifferenceFromContour( const std::vector<double>& x, std::vector<double>& der ) const {
      68        7309 :   return getFunctionValueAndDerivatives( x, der ) - contour;
      69             : }
      70             : 
      71             : }
      72             : }
      73             : #endif