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_crystallization_Gradient_h
      23             : #define __PLUMED_crystallization_Gradient_h
      24             : 
      25             : #include "multicolvar/VolumeGradientBase.h"
      26             : 
      27             : namespace PLMD {
      28             : namespace crystallization {
      29             : 
      30             : class Gradient : public multicolvar::VolumeGradientBase {
      31             :   friend class GradientVessel;
      32             : private:
      33             : /// The value of sigma
      34             :   double sigma;
      35             : /// Number of quantities in use in this colvar
      36             :   unsigned vend, nquantities;
      37             : /// Number of bins in each direction
      38             :   std::vector<unsigned> nbins;
      39             : /// The type of kernel for the histogram
      40             :   std::string kerneltype;
      41             : public:
      42             :   static void registerKeywords( Keywords& keys );
      43             :   explicit Gradient(const ActionOptions&);
      44             : /// Get the number of quantities that are calculated each time
      45             :   virtual unsigned getNumberOfQuantities() const ;
      46             : /// Check on pbc - is it orthorhombic
      47             :   void setupRegions();
      48             : /// Calculate whats in the volume
      49             :   void calculateAllVolumes( const unsigned& curr, MultiValue& outvals ) const ;
      50             : };
      51             : 
      52             : inline
      53       12064 : unsigned Gradient::getNumberOfQuantities() const {
      54       12064 :   return nquantities;
      55             : }
      56             : 
      57             : }
      58             : }
      59             : #endif