Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2023 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 gridtools {
      26             : 
      27           6 : void ContourFindingBase::registerKeywords( Keywords& keys ) {
      28           6 :   ActionWithInputGrid::registerKeywords( keys );
      29          12 :   keys.add("compulsory","CONTOUR","the value we would like to draw the contour at in the space");
      30          12 :   keys.remove("KERNEL"); keys.remove("BANDWIDTH");
      31           6 : }
      32             : 
      33           3 : ContourFindingBase::ContourFindingBase(const ActionOptions&ao):
      34             :   Action(ao),
      35             :   ActionWithInputGrid(ao),
      36           3 :   mymin(this)
      37             : {
      38           3 :   if( ingrid->noDerivatives() ) error("cannot find contours if input grid has no derivatives");
      39           3 :   parse("CONTOUR",contour);
      40           3 :   log.printf("  calculating dividing surface along which function equals %f \n", contour);
      41           3 : }
      42             : 
      43             : }
      44             : }