1 /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 2 Copyright (c) 2016-2021 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_CubicHarmonicBase_h 23 #define __PLUMED_crystallization_CubicHarmonicBase_h 24 25 #include "multicolvar/MultiColvarBase.h" 26 #include "multicolvar/AtomValuePack.h" 27 #include "tools/SwitchingFunction.h" 28 29 namespace PLMD { 30 namespace crystallization { 31 32 class CubicHarmonicBase : public multicolvar::MultiColvarBase { 33 private: 34 // double nl_cut; 35 double rcut2; 36 double rotationmatrix[3][3]; 37 bool unormalized; 38 SwitchingFunction switchingFunction; 39 public: 40 static void registerKeywords( Keywords& keys ); 41 explicit CubicHarmonicBase(const ActionOptions&); 42 // active methods: 43 double compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const ; 44 virtual double calculateCubicHarmonic( const Vector& distance, const double& d2, Vector& myder ) const = 0; 45 /// Returns the number of coordinates of the field isPeriodic()46 bool isPeriodic() { return false; } 47 }; 48 49 } 50 } 51 #endif 52