Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2017 The VES code team
       3             :    (see the PEOPLE-VES file at the root of this folder for a list of names)
       4             : 
       5             :    See http://www.ves-code.org for more information.
       6             : 
       7             :    This file is part of VES code module.
       8             : 
       9             :    The VES code module 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             :    The VES code module 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 the VES code module.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : 
      23             : #include "BasisFunctions.h"
      24             : 
      25             : #include "core/ActionRegister.h"
      26             : 
      27             : 
      28             : namespace PLMD {
      29             : namespace ves {
      30             : 
      31             : //+PLUMEDOC VES_BASISF BF_CHEBYSHEV_RATIONAL_SEMI_INFINITE
      32             : /*
      33             : Rational Chebyshev basis functions on a semi-infinite interval
      34             : 
      35             : \par Examples
      36             : 
      37             : */
      38             : //+ENDPLUMEDOC
      39             : 
      40             : 
      41           2 : class BF_RationalChebyshevSemiInf : public BasisFunctions {
      42             :   double mapf_;
      43             : public:
      44             :   static void registerKeywords(Keywords&);
      45             :   explicit BF_RationalChebyshevSemiInf(const ActionOptions&);
      46             :   void getAllValues(const double, double&, bool&, std::vector<double>&, std::vector<double>&) const;
      47             : };
      48             : 
      49             : 
      50        7836 : PLUMED_REGISTER_ACTION(BF_RationalChebyshevSemiInf,"BF_CHEBYSHEV_RATIONAL_SEMI_INFINITE")
      51             : 
      52             : 
      53           3 : void BF_RationalChebyshevSemiInf::registerKeywords(Keywords& keys) {
      54           3 :   BasisFunctions::registerKeywords(keys);
      55          12 :   keys.add("compulsory","MAP_PARAMETER","Constant map parameter that defines the interval on which is the bias is active (should match the width of the function to be expanded).");
      56           3 : }
      57             : 
      58           2 : BF_RationalChebyshevSemiInf::BF_RationalChebyshevSemiInf(const ActionOptions&ao):
      59             :   PLUMED_VES_BASISFUNCTIONS_INIT(ao),
      60           2 :   mapf_(0.0)
      61             : {
      62           2 :   setNumberOfBasisFunctions(getOrder()+1);
      63           2 :   setIntrinsicInterval(intervalMin(),intervalMax());
      64             :   //
      65           6 :   parse("MAP_PARAMETER",mapf_); addKeywordToList("MAP_PARAMETER",mapf_);
      66           2 :   if(mapf_ <= 0.0) {plumed_merror("MAP_PARAMETER should be larger than 0");}
      67             :   //
      68             :   setNonPeriodic();
      69             :   setOrthogonal();
      70             :   setIntervalBounded();
      71           4 :   setType("rational-chebyshev-semi-inf");
      72           4 :   setDescription("Rational Chebyshev basis functions on a semi-infinite interval");
      73           4 :   setLabelPrefix("TL");
      74           2 :   setupBF();
      75           2 :   checkRead();
      76           2 : }
      77             : 
      78             : 
      79     1163335 : void BF_RationalChebyshevSemiInf::getAllValues(const double arg, double& argT, bool& inside_range, std::vector<double>& values, std::vector<double>& derivs) const {
      80             :   // plumed_assert(values.size()==numberOfBasisFunctions());
      81             :   // plumed_assert(derivs.size()==numberOfBasisFunctions());
      82     1163335 :   inside_range=true;
      83     1163335 :   argT=checkIfArgumentInsideInterval(arg,inside_range);
      84     1163335 :   argT -= intervalMin();
      85     1163335 :   double derivf = (2.0*mapf_)/((argT+mapf_)*(argT+mapf_));
      86     1163335 :   argT = (argT-mapf_)/(argT+mapf_);
      87             :   //
      88     1163335 :   std::vector<double> derivsT(derivs.size());
      89             :   //
      90     1163335 :   values[0]=1.0;
      91     1163335 :   derivsT[0]=0.0;
      92     1163335 :   derivs[0]=0.0;
      93     1163335 :   values[1]=argT;
      94     1163335 :   derivsT[1]=1.0;
      95     1163335 :   derivs[1]=derivf;
      96    24430035 :   for(unsigned int i=1; i < getOrder(); i++) {
      97    88413460 :     values[i+1]  = 2.0*argT*values[i]-values[i-1];
      98    66310095 :     derivsT[i+1] = 2.0*values[i]+2.0*argT*derivsT[i]-derivsT[i-1];
      99    22103365 :     derivs[i+1]  = derivf*derivsT[i+1];
     100             :   }
     101     1165829 :   if(!inside_range) {for(unsigned int i=0; i<derivs.size(); i++) {derivs[i]=0.0;}}
     102     1163335 : }
     103             : 
     104             : 
     105             : 
     106             : 
     107             : }
     108        5874 : }