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             : #include "MultiColvarShortcuts.h"
      25             : 
      26             : //+PLUMEDOC MCOLVAR UWALLS
      27             : /*
      28             : Add lower walls to a vector of quantities
      29             : 
      30             : Depracated action: use UPPER_WALLS
      31             : 
      32             : \par Examples
      33             : 
      34             : 
      35             : */
      36             : //+ENDPLUMEDOC
      37             : 
      38             : namespace PLMD {
      39             : namespace multicolvar {
      40             : 
      41             : class UWalls : public ActionShortcut {
      42             : public:
      43             :   static void registerKeywords(Keywords& keys);
      44             :   explicit UWalls(const ActionOptions&);
      45             : };
      46             : 
      47             : PLUMED_REGISTER_ACTION(UWalls,"UWALLS")
      48             : 
      49           2 : void UWalls::registerKeywords(Keywords& keys) {
      50           2 :   ActionShortcut::registerKeywords( keys );
      51           4 :   keys.add("compulsory","DATA","the values you want to restrain");
      52           4 :   keys.add("compulsory","AT","the radius of the sphere");
      53           4 :   keys.add("compulsory","KAPPA","the force constant for the wall.  The k_i in the expression for a wall.");
      54           4 :   keys.add("compulsory","OFFSET","0.0","the offset for the start of the wall.  The o_i in the expression for a wall.");
      55           4 :   keys.add("compulsory","EXP","2.0","the powers for the walls.  The e_i in the expression for a wall.");
      56           4 :   keys.add("compulsory","EPS","1.0","the values for s_i in the expression for a wall");
      57           4 :   keys.add("atoms","CATOMS","all the angles between the bonds that radiate out from these central atom are computed");
      58           4 :   keys.add("atoms","GROUP","a list of angls between pairs of bonds connecting one of the atoms specified using the CATOM command and two of the atoms specified here are computed");
      59           4 :   keys.add("compulsory","SWITCH","the switching function specifies that only those bonds that have a length that is less than a certain threshold are considered");
      60           4 :   keys.addOutputComponent("bias","default","the instantaneous value of the bias potential");
      61           4 :   keys.addOutputComponent("force2","default","the instantaneous value of the squared force due to this bias potential");
      62           2 :   keys.needsAction("UPPER_WALLS");
      63           2 : }
      64             : 
      65           0 : UWalls::UWalls(const ActionOptions& ao):
      66             :   Action(ao),
      67           0 :   ActionShortcut(ao)
      68             : {
      69           0 :   std::string data; parse("DATA",data);
      70           0 :   readInputLine( getShortcutLabel() + ": UPPER_WALLS ARG=" + data + " " + convertInputLineToString() );
      71           0 : }
      72             : 
      73             : }
      74             : }