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_LAGUERRE
      32             : /*
      33             : Laguerre basis functions.
      34             : 
      35             : \par Examples
      36             : 
      37             : */
      38             : //+ENDPLUMEDOC
      39             : 
      40           2 : class BF_Laguerre : public BasisFunctions {
      41             :   double scalingf_;
      42             :   virtual void setupLabels();
      43             : public:
      44             :   static void registerKeywords(Keywords&);
      45             :   explicit BF_Laguerre(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_Laguerre,"BF_LAGUERRE")
      51             : 
      52             : 
      53           3 : void BF_Laguerre::registerKeywords(Keywords& keys) {
      54           3 :   BasisFunctions::registerKeywords(keys);
      55          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");
      56           6 :   keys.remove("NUMERICAL_INTEGRALS");
      57           3 : }
      58             : 
      59           2 : BF_Laguerre::BF_Laguerre(const ActionOptions&ao):
      60             :   PLUMED_VES_BASISFUNCTIONS_INIT(ao),
      61           2 :   scalingf_(1.0)
      62             : {
      63           2 :   setNumberOfBasisFunctions(getOrder()+2);
      64           2 :   setIntrinsicInterval(intervalMin(),intervalMax());
      65           2 :   scalingf_ = 1.0;
      66           4 :   parse("SCALING_FACTOR",scalingf_);
      67           3 :   if(scalingf_!=1.0) {addKeywordToList("SCALING_FACTOR",scalingf_);}
      68             :   setNonPeriodic();
      69             :   setOrthogonal();
      70             :   setIntervalBounded();
      71           4 :   setType("Laguerre");
      72           4 :   setDescription("Laguerre functions");
      73           2 :   setupBF();
      74           2 :   checkRead();
      75           2 : }
      76             : 
      77             : 
      78     1273555 : void BF_Laguerre::getAllValues(const double arg, double& argT, bool& inside_range, std::vector<double>& values, std::vector<double>& derivs) const {
      79             :   // plumed_assert(values.size()==numberOfBasisFunctions());
      80             :   // plumed_assert(derivs.size()==numberOfBasisFunctions());
      81     1273555 :   inside_range=true;
      82     1273555 :   argT=checkIfArgumentInsideInterval(arg,inside_range);
      83     2547110 :   argT = scalingf_*(argT-intervalMin());
      84             :   //
      85     1273555 :   std::vector<double> valuesL(getOrder()+1);
      86     1273555 :   std::vector<double> derivsL(getOrder()+1);
      87             :   //
      88             :   // calculate the Laguerre polynomials
      89     1273555 :   valuesL[0]=1.0;
      90     1273555 :   derivsL[0]=0.0;
      91     1273555 :   valuesL[1]=1.0-argT;
      92     1273555 :   derivsL[1]=-1.0;
      93    26744655 :   for(unsigned int i=1; i < getOrder(); i++) {
      94    24197545 :     double io = static_cast<double>(i);
      95    96790180 :     valuesL[i+1]  = ((2.0*io+1.0-argT)/(io+1.0))*valuesL[i] - (io/(io+1.0))*valuesL[i-1];
      96    96790180 :     derivsL[i+1]  = ((2.0*io+1.0-argT)/(io+1.0))*derivsL[i] - (1.0/(io+1.0))*valuesL[i] - (io/(io+1.0))*derivsL[i-1];
      97             :   }
      98             :   // calculate the Laguerre functions, the constant has index 0, the index is then shifted
      99             :   // index 1: exp(-x/2)*L0(x) = exp(-x/2), index 2: exp(-x/2)*L1(x), etc.
     100     1273555 :   values[0]=1.0;
     101     1273555 :   derivs[0]=0.0;
     102     1273555 :   double vexp = exp(-0.5*argT);
     103    56036420 :   for(unsigned int i=1; i < getNumberOfBasisFunctions(); i++) {
     104    80233965 :     values[i] = vexp*valuesL[i-1];
     105    80233965 :     derivs[i] = scalingf_*vexp*(-0.5*valuesL[i-1]+derivsL[i-1]);
     106             :   }
     107     1276165 :   if(!inside_range) {for(unsigned int i=0; i<derivs.size(); i++) {derivs[i]=0.0;}}
     108     1273555 : }
     109             : 
     110             : 
     111           2 : void BF_Laguerre::setupLabels() {
     112           4 :   setLabel(0,"1");
     113          88 :   for(unsigned int i=1; i < getNumberOfBasisFunctions() ; i++) {
     114          42 :     std::string is; Tools::convert(i-1,is);
     115         126 :     setLabel(i,"l"+is+"(s)");
     116             :   }
     117           2 : }
     118             : 
     119             : 
     120             : }
     121        5874 : }