Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2023 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 "tools/HistogramBead.h"
      23             : #include "VesselRegister.h"
      24             : #include "ShortcutVessel.h"
      25             : 
      26             : namespace PLMD {
      27             : namespace vesselbase {
      28             : 
      29             : class Histogram : public ShortcutVessel {
      30             : public:
      31             :   static void registerKeywords( Keywords& keys );
      32             :   static void reserveKeyword( Keywords& keys );
      33             :   explicit Histogram( const VesselOptions& da );
      34             : };
      35             : 
      36       10430 : PLUMED_REGISTER_VESSEL(Histogram,"HISTOGRAM")
      37             : 
      38          11 : void Histogram::registerKeywords( Keywords& keys ) {
      39          11 :   ShortcutVessel::registerKeywords( keys );
      40          11 :   HistogramBead::registerKeywords( keys );
      41          22 :   keys.add("compulsory","NBINS","The number of equal width bins you want to divide the range into");
      42          22 :   keys.addFlag("NORM",false,"calculate the fraction of values rather than the number");
      43          22 :   keys.add("compulsory","COMPONENT","1","the component of the vector for which to calculate this quantity");
      44          11 : }
      45             : 
      46        3473 : void Histogram::reserveKeyword( Keywords& keys ) {
      47        6946 :   keys.reserve("vessel","HISTOGRAM","calculate how many of the values fall in each of the bins of a histogram. "
      48             :                "This shortcut allows you to calculates NBIN quantities like BETWEEN.");
      49        3473 : }
      50             : 
      51          11 : Histogram::Histogram( const VesselOptions& da ):
      52          11 :   ShortcutVessel(da)
      53             : {
      54          22 :   bool norm; parseFlag("NORM",norm); std::string normstr="";
      55          11 :   if(norm) normstr=" NORM";
      56          11 :   std::string compstr; parse("COMPONENT",compstr);
      57          22 :   normstr+=" COMPONENT=" + compstr;
      58          11 :   std::vector<std::string> bins; HistogramBead::generateBins( getAllInput(), bins );
      59          75 :   for(unsigned i=0; i<bins.size(); ++i) addVessel("BETWEEN",bins[i] + normstr);
      60          22 : }
      61             : 
      62             : }
      63             : }