Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2012-2023 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_ActionVolume_h
      23             : #define __PLUMED_multicolvar_ActionVolume_h
      24             : 
      25             : #include "tools/HistogramBead.h"
      26             : #include "VolumeGradientBase.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 defining a particular region of the simulation
      34             : box. You can use this to calculate the number of atoms inside that part or the average value of a quantity like the
      35             : coordination number inside that part of the cell.
      36             : */
      37             : 
      38             : class ActionVolume : public VolumeGradientBase {
      39             : private:
      40             : /// Number of quantities in use in this colvar
      41             :   unsigned nquantities;
      42             : /// The value of sigma
      43             :   double sigma;
      44             : /// Are we interested in the area outside the colvar
      45             :   bool not_in;
      46             : /// The kernel type for this histogram
      47             :   std::string kerneltype;
      48             : protected:
      49             :   double getSigma() const ;
      50             :   std::string getKernelType() const ;
      51             : public:
      52             :   static void registerKeywords( Keywords& keys );
      53             :   explicit ActionVolume(const ActionOptions&);
      54             : /// Get the number of quantities that are calculated each time
      55             :   unsigned getNumberOfQuantities() const override;
      56             : /// Calculate whats in the volume
      57             :   void calculateAllVolumes( const unsigned& curr, MultiValue& outvals ) const override;
      58             : /// This calculates whether or not a particular is inside the box of interest
      59             : /// this is used for neighbour list with volumes
      60             :   bool inVolumeOfInterest( const unsigned& curr ) const ;
      61             :   virtual double calculateNumberInside( const Vector& cpos, Vector& derivatives, Tensor& vir, std::vector<Vector>& refders ) const=0;
      62             :   unsigned getCentralAtomElementIndex();
      63             : };
      64             : 
      65             : inline
      66       71213 : unsigned ActionVolume::getNumberOfQuantities() const {
      67       71213 :   return nquantities;
      68             : }
      69             : 
      70             : inline
      71             : double ActionVolume::getSigma() const {
      72       98014 :   return sigma;
      73             : }
      74             : 
      75             : inline
      76             : std::string ActionVolume::getKernelType() const {
      77       58014 :   return kerneltype;
      78             : }
      79             : 
      80             : inline
      81             : unsigned ActionVolume::getCentralAtomElementIndex() {
      82             :   return 1;
      83             : }
      84             : 
      85             : }
      86             : }
      87             : #endif