Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2020 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 "ContourFindingBase.h"
      23             : 
      24             : namespace PLMD {
      25             : namespace contour {
      26             : 
      27          11 : void ContourFindingBase::registerKeywords( Keywords& keys ) {
      28          11 :   gridtools::ActionWithGrid::registerKeywords( keys ); keys.use("ARG");
      29          22 :   keys.add("compulsory","CONTOUR","the value we would like to draw the contour at in the space");
      30          11 :   gridtools::EvaluateGridFunction gg; gg.registerKeywords(keys);
      31          11 : }
      32             : 
      33           4 : ContourFindingBase::ContourFindingBase(const ActionOptions&ao):
      34             :   Action(ao),
      35             :   ActionWithGrid(ao),
      36           4 :   mymin(this)
      37             : {
      38           8 :   parse("CONTOUR",contour); function.read( this );
      39           4 :   log.printf("  calculating dividing surface along which function equals %f \n", contour);
      40           4 : }
      41             : 
      42           3 : void ContourFindingBase::setupOnFirstStep( const bool incalc ) {
      43           3 :   function.setup( this ); setupValuesOnFirstStep();
      44           3 : }
      45             : 
      46             : }
      47             : }