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_FULL_INFINITE
      32             : /*
      33             : Rational Chebyshev basis functions on a full-infinite interval
      34             : 
      35             : \par Examples
      36             : 
      37             : */
      38             : //+ENDPLUMEDOC
      39             : 
      40             : 
      41           2 : class BF_RationalChebyshevFullInf : public BasisFunctions {
      42             :   double mapf_;
      43             :   double center_;
      44             : public:
      45             :   static void registerKeywords(Keywords&);
      46             :   explicit BF_RationalChebyshevFullInf(const ActionOptions&);
      47             :   void getAllValues(const double, double&, bool&, std::vector<double>&, std::vector<double>&) const;
      48             : };
      49             : 
      50             : 
      51        7836 : PLUMED_REGISTER_ACTION(BF_RationalChebyshevFullInf,"BF_CHEBYSHEV_RATIONAL_FULL_INFINITE")
      52             : 
      53             : 
      54           3 : void BF_RationalChebyshevFullInf::registerKeywords(Keywords& keys) {
      55           3 :   BasisFunctions::registerKeywords(keys);
      56          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).");
      57          12 :   keys.add("optional","CENTER","the location of the center of the Hermite functions. By default it is 0.0");
      58           3 : }
      59             : 
      60           2 : BF_RationalChebyshevFullInf::BF_RationalChebyshevFullInf(const ActionOptions&ao):
      61             :   PLUMED_VES_BASISFUNCTIONS_INIT(ao),
      62             :   mapf_(0.0),
      63           2 :   center_(0.0)
      64             : {
      65           2 :   setNumberOfBasisFunctions(getOrder()+1);
      66           2 :   setIntrinsicInterval(intervalMin(),intervalMax());
      67             :   //
      68           6 :   parse("MAP_PARAMETER",mapf_); addKeywordToList("MAP_PARAMETER",mapf_);
      69           2 :   if(mapf_ <= 0.0) {plumed_merror("MAP_PARAMETER should be larger than 0");}
      70           2 :   center_=0.0;
      71           4 :   parse("CENTER",center_);
      72           3 :   if(center_!=0.0) {addKeywordToList("CENTER",center_);}
      73             :   //
      74             :   setNonPeriodic();
      75             :   setOrthogonal();
      76             :   setIntervalBounded();
      77           4 :   setType("rational-chebyshev-full-inf");
      78           4 :   setDescription("Rational Chebyshev basis functions on an infinite interval");
      79           4 :   setLabelPrefix("TB");
      80           2 :   setupBF();
      81           2 :   checkRead();
      82           2 : }
      83             : 
      84             : 
      85     1163335 : void BF_RationalChebyshevFullInf::getAllValues(const double arg, double& argT, bool& inside_range, std::vector<double>& values, std::vector<double>& derivs) const {
      86             :   // plumed_assert(values.size()==numberOfBasisFunctions());
      87             :   // plumed_assert(derivs.size()==numberOfBasisFunctions());
      88     1163335 :   inside_range=true;
      89     1163335 :   argT=checkIfArgumentInsideInterval(arg,inside_range);
      90     1163335 :   argT -= center_;
      91     1163335 :   double sqtmp = sqrt(mapf_*mapf_+argT*argT);
      92     1163335 :   double derivf = (mapf_*mapf_)/pow(sqtmp,3);
      93     1163335 :   argT = argT/sqtmp;
      94             :   //
      95     1163335 :   std::vector<double> derivsT(derivs.size());
      96             :   //
      97     1163335 :   values[0]=1.0;
      98     1163335 :   derivsT[0]=0.0;
      99     1163335 :   derivs[0]=0.0;
     100     1163335 :   values[1]=argT;
     101     1163335 :   derivsT[1]=1.0;
     102     1163335 :   derivs[1]=derivf;
     103    24430035 :   for(unsigned int i=1; i < getOrder(); i++) {
     104    88413460 :     values[i+1]  = 2.0*argT*values[i]-values[i-1];
     105    66310095 :     derivsT[i+1] = 2.0*values[i]+2.0*argT*derivsT[i]-derivsT[i-1];
     106    22103365 :     derivs[i+1]  = derivf*derivsT[i+1];
     107             :   }
     108     1166259 :   if(!inside_range) {for(unsigned int i=0; i<derivs.size(); i++) {derivs[i]=0.0;}}
     109     1163335 : }
     110             : 
     111             : 
     112             : 
     113             : 
     114             : }
     115        5874 : }