Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 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 "Function.h"
      23             : #include "tools/OpenMP.h"
      24             : #include "tools/Communicator.h"
      25             : 
      26             : namespace PLMD {
      27             : namespace function {
      28             : 
      29        5109 : void Function::registerKeywords(Keywords& keys) {
      30        5109 :   Action::registerKeywords(keys);
      31        5109 :   ActionWithValue::registerKeywords(keys);
      32        5109 :   ActionWithArguments::registerKeywords(keys);
      33       10218 :   keys.addInputKeyword("compulsory","ARG","scalar","the labels of the values from which the function is calculated");
      34        5109 :   keys.reserve("compulsory","PERIODIC","if the output of your function is periodic then you should specify the periodicity of the function.  If the output is not periodic you must state this using PERIODIC=NO");
      35        5109 : }
      36             : 
      37        2895 : Function::Function(const ActionOptions&ao):
      38             :   Action(ao),
      39             :   ActionWithValue(ao),
      40        2895 :   ActionWithArguments(ao) {
      41        2895 : }
      42             : 
      43        2383 : void Function::addValueWithDerivatives(const std::vector<std::size_t>& /* shape */) {
      44             : //the shape argument is ignored (shall I put here a warning?)
      45        2383 :   plumed_massert( getNumberOfArguments()!=0, "for functions you must requestArguments before adding values");
      46        2383 :   ActionWithValue::addValueWithDerivatives();
      47        2383 :   getPntrToValue()->resizeDerivatives(getNumberOfDerivatives());
      48        2383 : }
      49             : 
      50        3685 : void Function::addComponentWithDerivatives( const std::string& compName, const std::vector<std::size_t>& /* shape */) {
      51             : //the shape argument is ignored (shall I put here a warning?)
      52        3685 :   plumed_massert( getNumberOfArguments()!=0, "for functions you must requestArguments before adding values");
      53        3685 :   ActionWithValue::addComponentWithDerivatives(compName);
      54        3685 :   getPntrToComponent(compName)->resizeDerivatives(getNumberOfDerivatives());
      55        3685 : }
      56             : 
      57      287289 : void Function::apply() {
      58      287289 :   if( !checkForForces() ) {
      59      210123 :     return;
      60             :   }
      61       77166 :   unsigned ind=0;
      62       77166 :   addForcesOnArguments( 0, getForcesToApply(), ind );
      63             : }
      64             : 
      65             : }
      66             : }