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             : This action sorts the input arguments according to their magnitudes. It will output the same number of values as it has arguments.
      36             : The lowest argument input will be output as a value labelled _label_.1, the second lowest input argument will be output as a value labelled _label_.2 and so on.
      37             : Thus, for example, the following input can be used to print the distance of the closest and of the farthest atoms to atom 1, chosen among atoms from 2 to 5
      38             : 
      39             : ```plumed
      40             : d12:  DISTANCE ATOMS=1,2
      41             : d13:  DISTANCE ATOMS=1,3
      42             : d14:  DISTANCE ATOMS=1,4
      43             : d15:  DISTANCE ATOMS=1,5
      44             : sort: SORT ARG=d12,d13,d14,d15
      45             : PRINT ARG=sort.1,sort.4
      46             : ```
      47             : 
      48             : Notice that you can also achieve the same result using the following input:
      49             : 
      50             : ```plumed
      51             : d: DISTANCE ATOMS1=1,2 ATOMS2=1,3 ATOMS3=1,4 ATOMS4=1,5
      52             : sort: SORT ARG=d
      53             : PRINT ARG=sort.1,sort.4
      54             : ```
      55             : 
      56             : In this second case the four distances are passed to the SORT action as a vector.  The SORT action then outputs 4 components - the same number of components as there
      57             : are elements in the input vector - that contain the elements of the input vector in order of increasing magnitude.
      58             : 
      59             : These examples are representative the only two ways you can use this action.  In input it can accept either a list of scalars or a single vector.
      60             : It does not accept matrices or a list of vectors in input.
      61             : 
      62             : */
      63             : //+ENDPLUMEDOC
      64             : 
      65             : //+PLUMEDOC FUNCTION SORT_SCALAR
      66             : /*
      67             : Sort the input scalars in a vector according to their magnitudes
      68             : 
      69             : \par Examples
      70             : 
      71             : */
      72             : //+ENDPLUMEDOC
      73             : 
      74             : //+PLUMEDOC FUNCTION SORT_VECTOR
      75             : /*
      76             : Sort the elements in a vector according to their magnitudes
      77             : 
      78             : \par Examples
      79             : 
      80             : */
      81             : //+ENDPLUMEDOC
      82             : 
      83          99 : class Sort : public FunctionTemplateBase {
      84             : private:
      85             :   bool scalar_out;
      86             :   unsigned nargs;
      87             : public:
      88             :   void registerKeywords(Keywords& keys) override ;
      89             :   void read( ActionWithArguments* action ) override;
      90           0 :   bool zeroRank() const override {
      91           0 :     return true;
      92             :   }
      93           0 :   bool doWithTasks() const override {
      94          38 :     return !scalar_out;
      95             :   }
      96             :   std::vector<std::string> getComponentsPerLabel() const override ;
      97             :   void setPeriodicityForOutputs( ActionWithValue* action ) override;
      98             :   void calc( const ActionWithArguments* action, const std::vector<double>& args, std::vector<double>& vals, Matrix<double>& derivatives ) const override;
      99             : };
     100             : 
     101             : typedef FunctionShortcut<Sort> SortShortcut;
     102             : PLUMED_REGISTER_ACTION(SortShortcut,"SORT")
     103             : typedef FunctionOfScalar<Sort> ScalarSort;
     104             : PLUMED_REGISTER_ACTION(ScalarSort,"SORT_SCALAR")
     105             : typedef FunctionOfVector<Sort> VectorSort;
     106             : PLUMED_REGISTER_ACTION(VectorSort,"SORT_VECTOR")
     107             : 
     108          65 : void Sort::registerKeywords(Keywords& keys) {
     109         130 :   keys.setValueDescription("vector","sorted");
     110          65 :   keys.setComponentsIntroduction("The names of the components in this action will be customized in accordance with the contents of the input file. "
     111             :                                  "The largest value is called label.1th, the second largest label.2th, the third label.3th and so on");
     112          65 : }
     113             : 
     114             : 
     115          17 : void Sort::read( ActionWithArguments* action ) {
     116          17 :   scalar_out = action->getNumberOfArguments()==1;
     117          17 :   nargs = action->getNumberOfArguments();
     118          17 :   if( scalar_out ) {
     119          11 :     nargs = action->getPntrToArgument(0)->getNumberOfValues();
     120             :   }
     121             : 
     122          48 :   for(unsigned i=0; i<action->getNumberOfArguments(); ++i) {
     123          32 :     if((action->getPntrToArgument(i))->isPeriodic()) {
     124           2 :       action->error("Cannot sort periodic values (check argument "+ (action->getPntrToArgument(i))->getName() +")");
     125             :     }
     126             :   }
     127          16 : }
     128             : 
     129          16 : std::vector<std::string> Sort::getComponentsPerLabel() const {
     130             :   std::vector<std::string> comp;
     131             :   std::string num;
     132          61 :   for(unsigned i=0; i<nargs; ++i) {
     133          45 :     Tools::convert(i+1,num);
     134          45 :     comp.push_back( num );
     135             :   }
     136          16 :   return comp;
     137           0 : }
     138             : 
     139          16 : void Sort::setPeriodicityForOutputs( ActionWithValue* action ) {
     140          61 :   for(unsigned i=0; i<nargs; ++i) {
     141             :     std::string num;
     142          45 :     Tools::convert(i+1,num);
     143          45 :     action->componentIsNotPeriodic( num );
     144             :   }
     145          16 : }
     146             : 
     147          45 : void Sort::calc( const ActionWithArguments* action, const std::vector<double>& args, std::vector<double>& vals, Matrix<double>& derivatives ) const {
     148          45 :   std::vector<std::pair<double,int> > data(args.size());
     149         326 :   for(unsigned i=0; i<args.size(); ++i) {
     150         281 :     data[i].first=args[i];
     151             : // In this manner I remember from which argument the component depends:
     152         281 :     data[i].second=i;
     153             :   }
     154             : // STL sort sorts based on first element (value) then second (index)
     155          45 :   std::sort(data.begin(),data.end());
     156             :   derivatives = 0;
     157         326 :   for(int i=0; i<vals.size(); ++i) {
     158         281 :     vals[i] = data[i].first;
     159         281 :     derivatives(i, data[i].second ) = 1;
     160             :   }
     161          45 : }
     162             : 
     163             : }
     164             : }
     165             : 
     166             :