Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2018 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             : #include "core/ActionShortcut.h"
      23             : #include "core/ActionRegister.h"
      24             : 
      25             : //+PLUMEDOC MCOLVAR UWALLS
      26             : /*
      27             : Add lower walls to a vector of quantities
      28             : 
      29             : Deprecated action: use [UPPER_WALLS](UPPER_WALLS.md)
      30             : 
      31             : */
      32             : //+ENDPLUMEDOC
      33             : 
      34             : namespace PLMD {
      35             : namespace multicolvar {
      36             : 
      37             : class UWalls : public ActionShortcut {
      38             : public:
      39             :   static void registerKeywords(Keywords& keys);
      40             :   explicit UWalls(const ActionOptions&);
      41             : };
      42             : 
      43             : PLUMED_REGISTER_ACTION(UWalls,"UWALLS")
      44             : 
      45           7 : void UWalls::registerKeywords(Keywords& keys) {
      46           7 :   ActionShortcut::registerKeywords( keys );
      47          14 :   keys.setDeprecated("UPPER_WALLS");
      48           7 :   keys.add("compulsory","DATA","the values you want to restrain");
      49           7 :   keys.add("compulsory","AT","the radius of the sphere");
      50           7 :   keys.add("compulsory","KAPPA","the force constant for the wall.  The k_i in the expression for a wall.");
      51           7 :   keys.add("compulsory","OFFSET","0.0","the offset for the start of the wall.  The o_i in the expression for a wall.");
      52           7 :   keys.add("compulsory","EXP","2.0","the powers for the walls.  The e_i in the expression for a wall.");
      53           7 :   keys.add("compulsory","EPS","1.0","the values for s_i in the expression for a wall");
      54          14 :   keys.addOutputComponent("bias","default","scalar","the instantaneous value of the bias potential");
      55          14 :   keys.addOutputComponent("force2","default","scalar","the instantaneous value of the squared force due to this bias potential");
      56           7 :   keys.needsAction("UPPER_WALLS");
      57           7 : }
      58             : 
      59           2 : UWalls::UWalls(const ActionOptions& ao):
      60             :   Action(ao),
      61           2 :   ActionShortcut(ao) {
      62             :   std::string data;
      63           2 :   parse("DATA",data);
      64           7 :   readInputLine( getShortcutLabel() + ": UPPER_WALLS ARG=" + data + " " + convertInputLineToString() );
      65           3 : }
      66             : 
      67             : }
      68             : }