Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2019 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_Steinhardt_h
      23             : #define __PLUMED_crystallization_Steinhardt_h
      24             : 
      25             : #include <complex>
      26             : #include "tools/SwitchingFunction.h"
      27             : #include "VectorMultiColvar.h"
      28             : 
      29             : namespace PLMD {
      30             : namespace crystallization {
      31             : 
      32          36 : class Steinhardt : public VectorMultiColvar {
      33             : private:
      34             :   unsigned tmom;
      35             :   double rcut,rcut2;
      36             :   SwitchingFunction switchingFunction;
      37             : protected:
      38             :   std::vector<double> coeff_poly;
      39             :   std::vector<double> normaliz;
      40             :   void setAngularMomentum( const unsigned& ang );
      41             : public:
      42             :   static void registerKeywords( Keywords& keys );
      43             :   explicit Steinhardt( const ActionOptions& ao );
      44             :   void calculateVector( multicolvar::AtomValuePack& myatoms ) const ;
      45             :   double deriv_poly( const unsigned&, const double&, double& ) const ;
      46             : };
      47             : 
      48             : }
      49             : }
      50             : #endif