Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2019 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_mapping_TrigonometricPathVessel_h
      23             : #define __PLUMED_mapping_TrigonometricPathVessel_h
      24             : 
      25             : #include "vesselbase/StoreDataVessel.h"
      26             : #include "reference/ReferenceValuePack.h"
      27             : #include "reference/Direction.h"
      28             : #include "core/Value.h"
      29             : #include "Mapping.h"
      30             : 
      31             : namespace PLMD {
      32             : namespace mapping {
      33             : 
      34          12 : class TrigonometricPathVessel : public vesselbase::StoreDataVessel {
      35             :   friend class AdaptivePath;
      36             : private:
      37             :   Value* sp;
      38             :   Value* zp;
      39             :   Mapping* mymap;
      40             :   double dx;
      41             :   std::vector<double> cargs;
      42             :   unsigned iclose1, iclose2;
      43             :   Direction projdir;
      44             :   std::vector<double> mypack1_stashd_args;
      45             :   std::vector<Vector> mypack1_stashd_atoms;
      46             :   MultiValue mydpack1, mydpack2, mydpack3;
      47             :   ReferenceValuePack mypack1, mypack2, mypack3;
      48             : public:
      49             :   static void registerKeywords( Keywords& keys );
      50             :   static void reserveKeyword( Keywords& keys );
      51             :   explicit TrigonometricPathVessel( const vesselbase::VesselOptions& da );
      52             :   std::string description();
      53             :   void resize();
      54             :   void finish( const std::vector<double>& buffer );
      55             :   bool applyForce(std::vector<double>&);
      56             : };
      57             : 
      58             : }
      59             : }
      60             : #endif