Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2014-2023 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_multicolvar_MultiColvarFilter_h
      23             : #define __PLUMED_multicolvar_MultiColvarFilter_h
      24             : 
      25             : #include "tools/HistogramBead.h"
      26             : #include "BridgedMultiColvarFunction.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace multicolvar {
      30             : 
      31             : /**
      32             : \ingroup INHERIT
      33             : This is the abstract base class to use for implementing a new way of filtering collective variable values
      34             : to see whether or not they are within a certain range
      35             : */
      36             : 
      37             : class MultiColvarFilter : public BridgedMultiColvarFunction {
      38             : private:
      39             : /// Are we doing a filtering of the coordinates or a transoformation
      40             :   bool filter;
      41             : public:
      42             :   static void registerKeywords( Keywords& keys );
      43             :   explicit MultiColvarFilter(const ActionOptions&);
      44             : /// Do everything required to setup the derivatives
      45             :   void doJobsRequiredBeforeTaskList() override;
      46             : /// Get the number of quantities in the colvar
      47             :   unsigned getNumberOfQuantities() const override;
      48             : /// Actually do what we are asked
      49             :   void completeTask( const unsigned& curr, MultiValue& invals, MultiValue& outvals ) const override;
      50             : /// Do the filtering
      51             :   virtual double applyFilter( const double& val, double& df ) const=0;
      52             : /// Just checks there are no bridging forces
      53             :   void addBridgeForces( const std::vector<double>& bb );
      54             : };
      55             : 
      56             : inline
      57       28192 : unsigned MultiColvarFilter::getNumberOfQuantities() const {
      58       28192 :   return getPntrToMultiColvar()->getNumberOfQuantities();
      59             : }
      60             : 
      61             : }
      62             : }
      63             : #endif