Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2023 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             : 
      23             : #include "VesselRegister.h"
      24             : #include "FunctionVessel.h"
      25             : #include "tools/SwitchingFunction.h"
      26             : #include "ActionWithVessel.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace vesselbase {
      30             : 
      31             : class MoreThan : public FunctionVessel {
      32             : private:
      33             :   SwitchingFunction sf;
      34             : public:
      35             :   static void registerKeywords( Keywords& keys );
      36             :   static void reserveKeyword( Keywords& keys );
      37             :   explicit MoreThan( const VesselOptions& da );
      38             :   std::string value_descriptor() override;
      39             :   double calcTransform( const double& val, double& dv ) const override;
      40             : };
      41             : 
      42       10450 : PLUMED_REGISTER_VESSEL(MoreThan,"MORE_THAN")
      43             : 
      44          31 : void MoreThan::registerKeywords( Keywords& keys ) {
      45          31 :   FunctionVessel::registerKeywords( keys );
      46          31 :   SwitchingFunction::registerKeywords( keys );
      47          31 : }
      48             : 
      49        3473 : void MoreThan::reserveKeyword( Keywords& keys ) {
      50        6946 :   keys.reserve("vessel","MORE_THAN","calculate the number of variables more than a certain target value. "
      51             :                "This quantity is calculated using \\f$\\sum_i 1.0 - \\sigma(s_i)\\f$, where \\f$\\sigma(s)\\f$ "
      52             :                "is a \\ref switchingfunction.");
      53        6946 :   keys.addOutputComponent("morethan","MORE_THAN","the number of values more than a target value. This is calculated using one of the "
      54             :                           "formula described in the description of the keyword so as to make it continuous. "
      55             :                           "You can calculate this quantity multiple times using different parameters.");
      56        3473 : }
      57             : 
      58          31 : MoreThan::MoreThan( const VesselOptions& da ) :
      59          31 :   FunctionVessel(da)
      60             : {
      61          31 :   usetol=true;
      62          31 :   if( getAction()->isPeriodic() ) error("more than is not a meaningful option for periodic variables");
      63          62 :   std::string errormsg; sf.set( getAllInput(), errormsg );
      64          31 :   if( errormsg.size()!=0 ) error( errormsg );
      65          31 : }
      66             : 
      67          31 : std::string MoreThan::value_descriptor() {
      68          62 :   return "the number of values more than " + sf.description();
      69             : }
      70             : 
      71       18916 : double MoreThan::calcTransform( const double& val, double& dv ) const {
      72       18916 :   double f = 1.0 - sf.calculate(val, dv); dv*=-val; return f;
      73             : }
      74             : 
      75             : }
      76             : }