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             : public:
      57             :   explicit Sort(const ActionOptions&);
      58             :   void calculate() override;
      59             :   static void registerKeywords(Keywords& keys);
      60             : };
      61             : 
      62             : 
      63       13808 : PLUMED_REGISTER_ACTION(Sort,"SORT")
      64             : 
      65          16 : void Sort::registerKeywords(Keywords& keys) {
      66          16 :   Function::registerKeywords(keys);
      67          16 :   keys.use("ARG");
      68          16 :   useCustomisableComponents(keys);
      69          16 : }
      70             : 
      71          12 : Sort::Sort(const ActionOptions&ao):
      72             :   Action(ao),
      73          12 :   Function(ao) {
      74          35 :   for(unsigned i=0; i<getNumberOfArguments(); ++i) {
      75             :     std::string s;
      76          24 :     Tools::convert(i+1,s);
      77          24 :     if(getPntrToArgument(i)->isPeriodic()) {
      78           3 :       error("Cannot sort periodic values (check argument "+s+")");
      79             :     }
      80          23 :     addComponentWithDerivatives(s);
      81          23 :     getPntrToComponent(i)->setNotPeriodic();
      82             :   }
      83          11 :   checkRead();
      84             : 
      85          13 : }
      86             : 
      87          11 : void Sort::calculate() {
      88          11 :   std::vector<std::pair<double,int> > vals(getNumberOfArguments());
      89          54 :   for(unsigned i=0; i<getNumberOfArguments(); ++i) {
      90          43 :     vals[i].first=getArgument(i);
      91             : // In this manner I remember from which argument the component depends:
      92          43 :     vals[i].second=i;
      93             :   }
      94             : // STL sort sorts based on first element (value) then second (index)
      95          11 :   std::sort(vals.begin(),vals.end());
      96          54 :   for(int i=0; i<getNumberOfComponents(); ++i) {
      97          43 :     Value* v=getPntrToComponent(i);
      98          43 :     v->set(vals[i].first);
      99          43 :     setDerivative(v,vals[i].second,1.0);
     100             :   }
     101          11 : }
     102             : 
     103             : }
     104             : }
     105             : 
     106             :