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 "ActionRegister.h"
      23             : #include "Function.h"
      24             : 
      25             : namespace PLMD {
      26             : namespace function {
      27             : 
      28             : //+PLUMEDOC FUNCTION SORT
      29             : /*
      30             : This function can be used to sort colvars according to their magnitudes.
      31             : 
      32             : \par Description of components
      33             : 
      34             : This function sorts its arguments according to their magnitudes. The lowest argument will be
      35             : labelled <em>label</em>.1, the second lowest will be labelled <em>label</em>.2 and so on.
      36             : 
      37             : \par Examples
      38             : 
      39             : The following input tells plumed to print the distance of the closest and of
      40             : the farthest atoms to atom 1, chosen among atoms from 2 to 5
      41             : \plumedfile
      42             : d12:  DISTANCE ATOMS=1,2
      43             : d13:  DISTANCE ATOMS=1,3
      44             : d14:  DISTANCE ATOMS=1,4
      45             : d15:  DISTANCE ATOMS=1,5
      46             : sort: SORT ARG=d12,d13,d14,d15
      47             : PRINT ARG=sort.1,sort.4
      48             : \endplumedfile
      49             : 
      50             : */
      51             : //+ENDPLUMEDOC
      52             : 
      53             : 
      54             : class Sort :
      55             :   public Function
      56             : {
      57             : public:
      58             :   explicit Sort(const ActionOptions&);
      59             :   void calculate() override;
      60             :   static void registerKeywords(Keywords& keys);
      61             : };
      62             : 
      63             : 
      64       10442 : PLUMED_REGISTER_ACTION(Sort,"SORT")
      65             : 
      66          13 : void Sort::registerKeywords(Keywords& keys) {
      67          13 :   Function::registerKeywords(keys);
      68          13 :   keys.use("ARG");
      69          13 :   useCustomisableComponents(keys);
      70          13 : }
      71             : 
      72          12 : Sort::Sort(const ActionOptions&ao):
      73             :   Action(ao),
      74          12 :   Function(ao)
      75             : {
      76          35 :   for(unsigned i=0; i<getNumberOfArguments(); ++i) {
      77             :     std::string s;
      78          24 :     Tools::convert(i+1,s);
      79          24 :     if(getPntrToArgument(i)->isPeriodic())
      80           3 :       error("Cannot sort periodic values (check argument "+s+")");
      81          23 :     addComponentWithDerivatives(s);
      82          23 :     getPntrToComponent(i)->setNotPeriodic();
      83             :   }
      84          11 :   checkRead();
      85             : 
      86          13 : }
      87             : 
      88          11 : void Sort::calculate() {
      89          11 :   std::vector<std::pair<double,int> > vals(getNumberOfArguments());
      90          54 :   for(unsigned i=0; i<getNumberOfArguments(); ++i) {
      91          43 :     vals[i].first=getArgument(i);
      92             : // In this manner I remember from which argument the component depends:
      93          43 :     vals[i].second=i;
      94             :   }
      95             : // STL sort sorts based on first element (value) then second (index)
      96          11 :   std::sort(vals.begin(),vals.end());
      97          54 :   for(int i=0; i<getNumberOfComponents(); ++i) {
      98          43 :     Value* v=getPntrToComponent(i);
      99          43 :     v->set(vals[i].first);
     100          43 :     setDerivative(v,vals[i].second,1.0);
     101             :   }
     102          11 : }
     103             : 
     104             : }
     105             : }
     106             : 
     107             :