Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2018 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_crystallization_OrientationSphere_h
      23             : #define __PLUMED_crystallization_OrientationSphere_h
      24             : 
      25             : #include "multicolvar/MultiColvarFunction.h"
      26             : #include "tools/SwitchingFunction.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace crystallization {
      30             : 
      31          10 : class OrientationSphere : public multicolvar::MultiColvarFunction {
      32             : private:
      33             :   double rcut2;
      34             :   SwitchingFunction switchingFunction;
      35             : public:
      36             :   static void registerKeywords( Keywords& keys );
      37             :   explicit OrientationSphere(const ActionOptions&);
      38             :   double compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const ;
      39             :   virtual double computeVectorFunction( const Vector& conn, const std::vector<double>& vec1, const std::vector<double>& vec2,
      40             :                                         Vector& dconn, std::vector<double>& dvec1, std::vector<double>& dvec2 ) const = 0;
      41             :   virtual double calculateCoordinationPrefactor( const double& coord, double& df ) const ;
      42          11 :   bool isPeriodic() { return false; }
      43             : };
      44             : 
      45             : inline
      46        3230 : double OrientationSphere::calculateCoordinationPrefactor( const double& coord, double& df ) const {
      47        3230 :   df=0.0; return 1.0;
      48             : }
      49             : 
      50             : }
      51             : }
      52             : #endif