HistogramBead.h

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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/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#ifndef __PLUMED_tools_HistogramBead_h
#define __PLUMED_tools_HistogramBead_h

#include <cmath>
#include <string>
#include <vector>
#include "Exception.h"
#include "Tools.h"

namespace PLMD {

class Keywords;
class Log;

/**
\ingroup TOOLBOX
A class for calculating whether or not values are within a given range using : \f$ \sum_i \int_a^b G( s_i, \sigma*(b-a) ) \f$    
*/      

class HistogramBead{
private:        
        bool init;
        double lowb;
        double highb;
        double width;
        enum {gaussian,triangular} type;
        enum {unset,periodic,notperiodic} periodicity;
        double min, max, max_minus_min, inv_max_minus_min;
        double difference( const double& d1, const double& d2 ) const ;
public:
        static void registerKeywords( Keywords& keys );
        static void generateBins( const std::string& params, const std::string& dd, std::vector<std::string>& bins );  
        HistogramBead();
        std::string description() const ;
        bool hasBeenSet() const;
        void isNotPeriodic();
        void isPeriodic( const double& mlow, const double& mhigh );
        void setKernelType( const std::string& ktype );
        void set(const std::string& params, const std::string& dd, std::string& errormsg);
        void set(double l, double h, double w);
        double calculate(double x, double&df) const;
        double getlowb() const ;
        double getbigb() const ;
};      

inline
bool HistogramBead::hasBeenSet() const {
  return init;
}

inline
void HistogramBead::isNotPeriodic(){
  periodicity=notperiodic;
}

inline
void HistogramBead::isPeriodic( const double& mlow, const double& mhigh ){
  periodicity=periodic; min=mlow; max=mhigh;
  max_minus_min=max-min;
  plumed_massert(max_minus_min>0, "your function has a very strange domain?");
  inv_max_minus_min=1.0/max_minus_min;
}

inline
double HistogramBead::getlowb() const { return lowb; }
        
inline
double HistogramBead::getbigb() const { return highb; }

inline
double HistogramBead::difference( const double& d1, const double& d2 ) const {
  if(periodicity==notperiodic){
    return d2-d1;
  } else if(periodicity==periodic){
    // Make sure the point is in the target range
    double newx=d1*inv_max_minus_min;
    newx=Tools::pbc(newx);
    newx*=max_minus_min;
    return d2-newx;
  } else plumed_merror("periodicty was not set");
  return 0;
}

}

#endif