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_HERMITE
      32             : /*
      33             : Hermite basis functions.
      34             : 
      35             : \par Examples
      36             : 
      37             : */
      38             : //+ENDPLUMEDOC
      39             : 
      40           6 : class BF_Hermite : public BasisFunctions {
      41             :   double scalingf_;
      42             :   double center_;
      43             :   std::vector<double> normf_;
      44             :   virtual void setupLabels();
      45             : public:
      46             :   static void registerKeywords(Keywords&);
      47             :   explicit BF_Hermite(const ActionOptions&);
      48             :   void getAllValues(const double, double&, bool&, std::vector<double>&, std::vector<double>&) const;
      49             : };
      50             : 
      51             : 
      52        7836 : PLUMED_REGISTER_ACTION(BF_Hermite,"BF_HERMITE")
      53             : 
      54             : 
      55           3 : void BF_Hermite::registerKeywords(Keywords& keys) {
      56           3 :   BasisFunctions::registerKeywords(keys);
      57          12 :   keys.add("optional","SCALING_FACTOR","scaling factor that is used to define the length scale of the basis functions. Depends also on the order employed. By default it is 1.0");
      58          12 :   keys.add("optional","CENTER","the location of the center of the Hermite functions. By default it is 0.0");
      59           6 :   keys.remove("NUMERICAL_INTEGRALS");
      60           3 : }
      61             : 
      62           2 : BF_Hermite::BF_Hermite(const ActionOptions&ao):
      63             :   PLUMED_VES_BASISFUNCTIONS_INIT(ao),
      64             :   scalingf_(1.0),
      65             :   center_(0.0),
      66           2 :   normf_(0)
      67             : {
      68           2 :   setNumberOfBasisFunctions(getOrder()+2);
      69           2 :   setIntrinsicInterval(intervalMin(),intervalMax());
      70           2 :   scalingf_=1.0;
      71           4 :   parse("SCALING_FACTOR",scalingf_);
      72           3 :   if(scalingf_!=1.0) {addKeywordToList("SCALING_FACTOR",scalingf_);}
      73           2 :   center_=0.0;
      74           4 :   parse("CENTER",center_);
      75           3 :   if(center_!=0.0) {addKeywordToList("CENTER",center_);}
      76             :   //
      77             :   // To normalize with 1.0/sqrt(sqrt(pi)*2^n*n!)
      78           2 :   normf_.resize(getOrder()+1);
      79           2 :   normf_[0] = 1.0/(sqrt( sqrt(pi) ));
      80          84 :   for(unsigned int i=1; i<getOrder()+1; i++) {
      81          40 :     double io = static_cast<double>(i);
      82         120 :     normf_[i] = normf_[i-1]*(1.0/sqrt(io*2.0));
      83             :   }
      84             :   //
      85             :   setNonPeriodic();
      86             :   setOrthogonal();
      87             :   setIntervalBounded();
      88           4 :   setType("Hermite");
      89           4 :   setDescription("Hermite functions");
      90           2 :   setupBF();
      91           2 :   checkRead();
      92           2 : }
      93             : 
      94             : 
      95     1273555 : void BF_Hermite::getAllValues(const double arg, double& argT, bool& inside_range, std::vector<double>& values, std::vector<double>& derivs) const {
      96             :   // plumed_assert(values.size()==numberOfBasisFunctions());
      97             :   // plumed_assert(derivs.size()==numberOfBasisFunctions());
      98     1273555 :   inside_range=true;
      99     1273555 :   argT=checkIfArgumentInsideInterval(arg,inside_range);
     100     1273555 :   argT = scalingf_*(argT-center_);
     101             :   //
     102     1273555 :   std::vector<double> valuesH(getOrder()+1);
     103     1273555 :   std::vector<double> derivsH(getOrder()+1);
     104             :   //
     105             :   // calculate the Hermite polynomials
     106     1273555 :   valuesH[0]=1.0;
     107     1273555 :   derivsH[0]=0.0;
     108     1273555 :   valuesH[1]=2.0*argT;
     109     1273555 :   derivsH[1]=2.0;
     110    26744655 :   for(unsigned int i=1; i < getOrder(); i++) {
     111    24197545 :     double io = static_cast<double>(i);
     112    96790180 :     valuesH[i+1]  = 2.0*argT*valuesH[i] - 2.0*io*valuesH[i-1];
     113    96790180 :     derivsH[i+1]  = 2.0*argT*derivsH[i] + 2.0*valuesH[i] - 2.0*io*derivsH[i-1];
     114             :   }
     115             :   // calculate the Hermite functions, the constant has index 0, the index is then shifted
     116             :   // index 1: exp(-x^2/2)*H0(x) = exp(-x^2/2), index 2: exp(-x^2/2)*H1(x), etc.
     117     1273555 :   values[0]=1.0;
     118     1273555 :   derivs[0]=0.0;
     119     1273555 :   double vexp = exp(-0.5*argT*argT);
     120    56036420 :   for(unsigned int i=1; i < getNumberOfBasisFunctions(); i++) {
     121   106978620 :     values[i] = normf_[i-1] * vexp*valuesH[i-1];
     122    80233965 :     derivs[i] = normf_[i-1] * scalingf_*vexp*(-argT*valuesH[i-1]+derivsH[i-1]);
     123             :   }
     124     1275265 :   if(!inside_range) {for(unsigned int i=0; i<derivs.size(); i++) {derivs[i]=0.0;}}
     125     1273555 : }
     126             : 
     127             : 
     128           2 : void BF_Hermite::setupLabels() {
     129           4 :   setLabel(0,"1");
     130          88 :   for(unsigned int i=1; i < getNumberOfBasisFunctions() ; i++) {
     131          42 :     std::string is; Tools::convert(i-1,is);
     132         126 :     setLabel(i,"h"+is+"(s)");
     133             :   }
     134           2 : }
     135             : 
     136             : 
     137             : }
     138        5874 : }