Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2012-2020 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_volumes_ActionVolume_h
      23             : #define __PLUMED_volumes_ActionVolume_h
      24             : 
      25             : #include "tools/HistogramBead.h"
      26             : #include "core/ActionWithVector.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace volumes {
      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 ActionWithVector {
      39             : private:
      40             : /// The value of sigma
      41             :   double sigma;
      42             : /// Are we interested in the area outside the colvar
      43             :   bool not_in;
      44             : /// The kernel type for this histogram
      45             :   std::string kerneltype;
      46             : protected:
      47             :   double getSigma() const ;
      48             :   std::string getKernelType() const ;
      49             :   Vector getPosition( const unsigned& index ) const ;
      50             :   void requestAtoms( const std::vector<AtomNumber> & a );
      51             : public:
      52             :   static void registerKeywords( Keywords& keys );
      53             :   explicit ActionVolume(const ActionOptions&);
      54             :   unsigned getNumberOfDerivatives();
      55             :   void areAllTasksRequired( std::vector<ActionWithVector*>& task_reducing_actions ) override;
      56             :   void getNumberOfTasks( unsigned& ntasks ) override ;
      57             :   int checkTaskStatus( const unsigned& taskno, int& flag ) const override;
      58             :   void calculate();
      59             :   virtual void setupRegions() = 0;
      60             :   bool isInSubChain( unsigned& nder ) override ;
      61             :   void performTask( const unsigned&, MultiValue& ) const ;
      62             :   virtual double calculateNumberInside( const Vector& cpos, Vector& derivatives, Tensor& vir, std::vector<Vector>& refders ) const=0;
      63             : };
      64             : 
      65             : inline
      66        1765 : unsigned ActionVolume::getNumberOfDerivatives() {
      67        1765 :   return 3*getNumberOfAtoms()+9;
      68             : }
      69             : 
      70             : inline
      71             : double ActionVolume::getSigma() const {
      72      194172 :   return sigma;
      73             : }
      74             : 
      75             : inline
      76             : std::string ActionVolume::getKernelType() const {
      77      100400 :   return kerneltype;
      78             : }
      79             : 
      80             : inline
      81      547218 : Vector ActionVolume::getPosition( const unsigned& index ) const {
      82      547218 :   if( getConstPntrToComponent(0)->getRank()==0 ) return ActionAtomistic::getPosition( 1 + index );
      83      534738 :   return ActionAtomistic::getPosition( getConstPntrToComponent(0)->getShape()[0] + index );
      84             : }
      85             : 
      86             : }
      87             : }
      88             : #endif