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             : #ifndef __PLUMED_tools_HistogramBead_h
      23             : #define __PLUMED_tools_HistogramBead_h
      24             : 
      25             : #include <string>
      26             : #include <vector>
      27             : #include "Exception.h"
      28             : #include "Tools.h"
      29             : 
      30             : namespace PLMD {
      31             : 
      32             : class Keywords;
      33             : class Log;
      34             : 
      35             : /**
      36             : \ingroup TOOLBOX
      37             : 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$
      38             : */
      39             : 
      40             : class HistogramBead {
      41             : private:
      42             :   bool init;
      43             :   double lowb;
      44             :   double highb;
      45             :   double width;
      46             :   double cutoff;
      47             :   enum {gaussian,triangular} type;
      48             :   enum {unset,periodic,notperiodic} periodicity;
      49             :   double min, max, max_minus_min, inv_max_minus_min;
      50             :   double difference( const double& d1, const double& d2 ) const ;
      51             : public:
      52             :   static void registerKeywords( Keywords& keys );
      53             :   static void generateBins( const std::string& params, std::vector<std::string>& bins );
      54             :   HistogramBead();
      55             :   std::string description() const ;
      56             :   bool hasBeenSet() const;
      57             :   void isNotPeriodic();
      58             :   void isPeriodic( const double& mlow, const double& mhigh );
      59             :   void setKernelType( const std::string& ktype );
      60             :   void set(const std::string& params, std::string& errormsg);
      61             :   void set(double l, double h, double w);
      62             :   double calculate(double x, double&df) const;
      63             :   double calculateWithCutoff( double x, double& df ) const;
      64             :   double lboundDerivative( const double& x ) const;
      65             :   double uboundDerivative( const double& x ) const;
      66             :   double getlowb() const ;
      67             :   double getbigb() const ;
      68             :   double getCutoff() const ;
      69             : };
      70             : 
      71             : inline
      72             : bool HistogramBead::hasBeenSet() const {
      73             :   return init;
      74             : }
      75             : 
      76             : inline
      77             : void HistogramBead::isNotPeriodic() {
      78      126782 :   periodicity=notperiodic;
      79          52 : }
      80             : 
      81             : inline
      82      133401 : void HistogramBead::isPeriodic( const double& mlow, const double& mhigh ) {
      83      133401 :   periodicity=periodic; min=mlow; max=mhigh;
      84      133401 :   max_minus_min=max-min;
      85      133401 :   plumed_massert(max_minus_min>0, "your function has a very strange domain?");
      86      133401 :   inv_max_minus_min=1.0/max_minus_min;
      87      133401 : }
      88             : 
      89             : inline
      90             : double HistogramBead::getlowb() const { return lowb; }
      91             : 
      92             : inline
      93             : double HistogramBead::getbigb() const { return highb; }
      94             : 
      95             : inline
      96     1937582 : double HistogramBead::getCutoff() const { return cutoff*width; }
      97             : 
      98             : inline
      99     2352920 : double HistogramBead::difference( const double& d1, const double& d2 ) const {
     100     2352920 :   if(periodicity==notperiodic) {
     101     1285700 :     return d2-d1;
     102     1067220 :   } else if(periodicity==periodic) {
     103             :     // Make sure the point is in the target range
     104     1067220 :     double newx=d1*inv_max_minus_min;
     105     1067220 :     newx=Tools::pbc(newx);
     106     1067220 :     newx*=max_minus_min;
     107     1067220 :     return d2-newx;
     108           0 :   } else plumed_merror("periodicty was not set");
     109             :   return 0;
     110             : }
     111             : 
     112             : }
     113             : 
     114             : #endif