Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2012-2023 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 "FunctionShortcut.h"
      23             : #include "FunctionOfScalar.h"
      24             : #include "FunctionOfVector.h"
      25             : #include "core/ActionRegister.h"
      26             : #include "FunctionTemplateBase.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace function {
      30             : 
      31             : //+PLUMEDOC FUNCTION SORT
      32             : /*
      33             : This function can be used to sort colvars according to their magnitudes.
      34             : 
      35             : \par Description of components
      36             : 
      37             : This function sorts its arguments according to their magnitudes. The lowest argument will be
      38             : labelled <em>label</em>.1, the second lowest will be labelled <em>label</em>.2 and so on.
      39             : 
      40             : \par Examples
      41             : 
      42             : The following input tells plumed to print the distance of the closest and of
      43             : the farthest atoms to atom 1, chosen among atoms from 2 to 5
      44             : \plumedfile
      45             : d12:  DISTANCE ATOMS=1,2
      46             : d13:  DISTANCE ATOMS=1,3
      47             : d14:  DISTANCE ATOMS=1,4
      48             : d15:  DISTANCE ATOMS=1,5
      49             : sort: SORT ARG=d12,d13,d14,d15
      50             : PRINT ARG=sort.1,sort.4
      51             : \endplumedfile
      52             : 
      53             : */
      54             : //+ENDPLUMEDOC
      55             : 
      56             : //+PLUMEDOC FUNCTION SORT_SCALAR
      57             : /*
      58             : Sort the input scalars in a vector according to their magnitudes
      59             : 
      60             : \par Examples
      61             : 
      62             : */
      63             : //+ENDPLUMEDOC
      64             : 
      65             : //+PLUMEDOC FUNCTION SORT_VECTOR
      66             : /*
      67             : Sort the elements in a vector according to their magnitudes
      68             : 
      69             : \par Examples
      70             : 
      71             : */
      72             : //+ENDPLUMEDOC
      73             : 
      74          99 : class Sort : public FunctionTemplateBase {
      75             : private:
      76             :   bool scalar_out;
      77             :   unsigned nargs;
      78             : public:
      79             :   void registerKeywords(Keywords& keys) override ;
      80             :   void read( ActionWithArguments* action ) override;
      81           0 :   bool zeroRank() const override { return true; }
      82          38 :   bool doWithTasks() const override { return !scalar_out; }
      83             :   std::vector<std::string> getComponentsPerLabel() const override ;
      84             :   void setPeriodicityForOutputs( ActionWithValue* action ) override;
      85             :   void calc( const ActionWithArguments* action, const std::vector<double>& args, std::vector<double>& vals, Matrix<double>& derivatives ) const override;
      86             : };
      87             : 
      88             : typedef FunctionShortcut<Sort> SortShortcut;
      89             : PLUMED_REGISTER_ACTION(SortShortcut,"SORT")
      90             : typedef FunctionOfScalar<Sort> ScalarSort;
      91             : PLUMED_REGISTER_ACTION(ScalarSort,"SORT_SCALAR")
      92             : typedef FunctionOfVector<Sort> VectorSort;
      93             : PLUMED_REGISTER_ACTION(VectorSort,"SORT_VECTOR")
      94             : 
      95          65 : void Sort::registerKeywords(Keywords& keys) {
      96         130 :   keys.setValueDescription("vector","sorted");
      97          65 :   keys.setComponentsIntroduction("The names of the components in this action will be customized in accordance with the contents of the input file. "
      98             :                                  "The largest value is called label.1th, the second largest label.2th, the third label.3th and so on");
      99          65 : }
     100             : 
     101             : 
     102          17 : void Sort::read( ActionWithArguments* action ) {
     103          17 :   scalar_out = action->getNumberOfArguments()==1; nargs = action->getNumberOfArguments(); if( scalar_out ) nargs = action->getPntrToArgument(0)->getNumberOfValues();
     104             : 
     105          48 :   for(unsigned i=0; i<action->getNumberOfArguments(); ++i) {
     106          33 :     if((action->getPntrToArgument(i))->isPeriodic()) action->error("Cannot sort periodic values (check argument "+ (action->getPntrToArgument(i))->getName() +")");
     107             :   }
     108          16 : }
     109             : 
     110          16 : std::vector<std::string> Sort::getComponentsPerLabel() const {
     111             :   std::vector<std::string> comp; std::string num;
     112          61 :   for(unsigned i=0; i<nargs; ++i) {
     113          45 :     Tools::convert(i+1,num); comp.push_back( num );
     114             :   }
     115          16 :   return comp;
     116           0 : }
     117             : 
     118          16 : void Sort::setPeriodicityForOutputs( ActionWithValue* action ) {
     119          61 :   for(unsigned i=0; i<nargs; ++i) { std::string num; Tools::convert(i+1,num); action->componentIsNotPeriodic( num ); }
     120          16 : }
     121             : 
     122          45 : void Sort::calc( const ActionWithArguments* action, const std::vector<double>& args, std::vector<double>& vals, Matrix<double>& derivatives ) const {
     123          45 :   std::vector<std::pair<double,int> > data(args.size());
     124         326 :   for(unsigned i=0; i<args.size(); ++i) {
     125         281 :     data[i].first=args[i];
     126             : // In this manner I remember from which argument the component depends:
     127         281 :     data[i].second=i;
     128             :   }
     129             : // STL sort sorts based on first element (value) then second (index)
     130          45 :   std::sort(data.begin(),data.end()); derivatives = 0;
     131         326 :   for(int i=0; i<vals.size(); ++i) { vals[i] = data[i].first; derivatives(i, data[i].second ) = 1; }
     132          45 : }
     133             : 
     134             : }
     135             : }
     136             : 
     137             :