Fake.cpp

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/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
   Copyright (c) 2013 The plumed team
   (see the PEOPLE file at the root of the distribution for a list of names)

   See http://www.plumed-code.org for more information.

   This file is part of plumed, version 2.0.

   plumed is free software: you can redistribute it and/or modify
   it under the terms of the GNU Lesser General Public License as published by
   the Free Software Foundation, either version 3 of the License, or
   (at your option) any later version.

   plumed is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
   GNU Lesser General Public License for more details.

   You should have received a copy of the GNU Lesser General Public License
   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#include "Colvar.h"
#include "ActionRegister.h"

#include <string>
#include <cmath>
#include <cassert>
#include <iostream>

using namespace std;

namespace PLMD{
namespace colvar{

//+PLUMEDOC COLVAR FAKE 
/*
This is a fake colvar container used by cltools or various other actions
and just support input and period definition

\par Examples

\verbatim
FAKE ATOMS=1 PERIODIC=-3.14,3.14   LABEL=d2
\endverbatim
(See also \ref PRINT).

*/
//+ENDPLUMEDOC
   
class ColvarFake : public Colvar {

public:
  static void registerKeywords( Keywords& keys );
  ColvarFake(const ActionOptions&);
// active methods:
  virtual void calculate();
};

PLUMED_REGISTER_ACTION(ColvarFake,"FAKE")

void ColvarFake::registerKeywords( Keywords& keys ){
  Colvar::registerKeywords( keys );
  keys.add("atoms","ATOMS","the fake atom index, a number is enough");
  keys.reserve("compulsory","PERIODIC","if the output of your function is periodic then you should specify the periodicity of the function.  If the output is not periodic you must state this using PERIODIC=NO,NO (one for the lower and the other for the upper boundary). For multicomponents then it is PERIODIC=mincomp1,maxcomp1,mincomp2,maxcomp2  etc ");
  keys.use("PERIODIC");
  keys.add("optional","COMPONENTS","additional componnets that this variable is supposed to have. Periodicity is ruled by PERIODIC keyword ");
}

ColvarFake::ColvarFake(const ActionOptions&ao):
PLUMED_COLVAR_INIT(ao)
{
  vector<AtomNumber> atoms;
  parseAtomList("ATOMS",atoms);

  vector<string> comps; 
  // multiple components for this variable 
  parseVector("COMPONENTS",comps);
  if(comps.size()!=0){
        for(unsigned i=0;i<comps.size();i++){
                addComponentWithDerivatives(comps[i]);
        }
        // periodicity
  }else{
  // only one component for this variable 
        addValueWithDerivatives(); 
  }
  std::vector<std::string> period;
  parseVector("PERIODIC",period);
  if(period.size()!=0){
          plumed_massert(getNumberOfComponents()*2==period.size(),"the periodicty should coincide with the number of components");
          if(comps.size()!=0){
                  for(unsigned i=0;i<getNumberOfComponents();i++){
                          string pp=comps[i];
                          if(period[i*2]!="none" && period[i*2+1]!="none" ){
                                  componentIsPeriodic(pp,period[i*2],period[i*2+1]);
                          }else{
                                  componentIsNotPeriodic(pp);
                          }
                  }
          }else{
                  if(period[0]!="none" && period[1]!="none" ){
                          setPeriodic(period[0],period[1]);
                  }else{
                          setNotPeriodic();
                  }
          }
  }else{
          if(comps.size()!=0){
                  for(unsigned i=0;i<getNumberOfComponents();i++){
                          componentIsNotPeriodic(getPntrToComponent(i)->getName());
                  }
          } else {
                  setNotPeriodic();
          }
  }
   checkRead();
   requestAtoms(atoms);

}


// calculator
void ColvarFake::calculate(){
    plumed_merror("you should never have got here");
}

}
}