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_CUBIC_B_SPLINES
      32             : /*
      33             : Cubic B spline basis functions
      34             : 
      35             : \par Examples
      36             : 
      37             : \par Test
      38             : 
      39             : */
      40             : //+ENDPLUMEDOC
      41             : 
      42           2 : class BF_CubicBspline : public BasisFunctions {
      43             :   double spacing_;
      44             :   double inv_spacing_;
      45             :   double inv_normfactor_;
      46             :   double spline(const double, double&) const;
      47             : public:
      48             :   static void registerKeywords( Keywords&);
      49             :   explicit BF_CubicBspline(const ActionOptions&);
      50             :   void getAllValues(const double, double&, bool&, std::vector<double>&, std::vector<double>&) const;
      51             : };
      52             : 
      53             : 
      54        7836 : PLUMED_REGISTER_ACTION(BF_CubicBspline,"BF_CUBIC_B_SPLINES")
      55             : 
      56             : // See DOI 10.1007/s10614-007-9092-4 for more information;
      57             : 
      58             : 
      59           3 : void BF_CubicBspline::registerKeywords(Keywords& keys) {
      60           3 :   BasisFunctions::registerKeywords(keys);
      61          12 :   keys.add("optional","NORMALIZATION","the normalization factor that is used to normalize the basis functions by dividing the values. By default it is 2.");
      62           6 :   keys.remove("NUMERICAL_INTEGRALS");
      63           3 : }
      64             : 
      65           2 : BF_CubicBspline::BF_CubicBspline(const ActionOptions&ao):
      66           2 :   PLUMED_VES_BASISFUNCTIONS_INIT(ao)
      67             : {
      68           2 :   setNumberOfBasisFunctions((getOrder()+3)+1);
      69           2 :   setIntrinsicInterval(intervalMin(),intervalMax());
      70           4 :   spacing_=(intervalMax()-intervalMin())/static_cast<double>(getOrder());
      71           2 :   inv_spacing_ = 1.0/spacing_;
      72           2 :   double normfactor_=2.0;
      73           4 :   parse("NORMALIZATION",normfactor_);
      74           2 :   if(normfactor_!=2.0) {addKeywordToList("NORMALIZATION",normfactor_);}
      75           2 :   inv_normfactor_=1.0/normfactor_;
      76             :   setNonPeriodic();
      77             :   setNonOrthogonal();
      78             :   setIntervalBounded();
      79           4 :   setType("splines_2nd-order");
      80           4 :   setDescription("Cubic B-splines (2nd order splines)");
      81           4 :   setLabelPrefix("S");
      82           2 :   setupBF();
      83           2 :   log.printf("   normalization factor: %f\n",normfactor_);
      84           2 :   checkRead();
      85           2 : }
      86             : 
      87             : 
      88     1209031 : void BF_CubicBspline::getAllValues(const double arg, double& argT, bool& inside_range, std::vector<double>& values, std::vector<double>& derivs) const {
      89             :   // plumed_assert(values.size()==numberOfBasisFunctions());
      90             :   // plumed_assert(derivs.size()==numberOfBasisFunctions());
      91     1209031 :   inside_range=true;
      92     1209031 :   argT=checkIfArgumentInsideInterval(arg,inside_range);
      93             :   //
      94     1209031 :   values[0]=1.0;
      95     1209031 :   derivs[0]=0.0;
      96             :   //
      97    58033488 :   for(unsigned int i=1; i < getNumberOfBasisFunctions(); i++) {
      98    55615426 :     double argx = ((argT-intervalMin())*inv_spacing_) - (static_cast<double>(i)-2.0);
      99    55615426 :     values[i]  = spline(argx, derivs[i]);
     100    27807713 :     derivs[i]*=inv_spacing_;
     101             :   }
     102     1212951 :   if(!inside_range) {for(unsigned int i=0; i<derivs.size(); i++) {derivs[i]=0.0;}}
     103     1209031 : }
     104             : 
     105             : 
     106    27807713 : double BF_CubicBspline::spline(const double arg, double& deriv) const {
     107             :   double value=0.0;
     108             :   double x=arg;
     109             :   // derivative of abs(x);
     110             :   double dx = 1.0;
     111    27807713 :   if(x < 0) {
     112    13902443 :     x=-x;
     113             :     dx = -1.0;
     114             :   }
     115             :   //
     116    27807713 :   if(x > 2) {
     117             :     value=0.0;
     118    22971416 :     deriv=0.0;
     119             :   }
     120     4836297 :   else if(x >= 1) {
     121     2420913 :     value = ((2.0-x)*(2.0-x)*(2.0-x));
     122     2420913 :     deriv = dx*(-3.0*(2.0-x)*(2.0-x));
     123             :     // value=((2.0-x)*(2.0-x)*(2.0-x))/6.0;
     124             :     // deriv=-x*x*(2.0-x)*(2.0-x);
     125             :   }
     126             :   else {
     127     2415384 :     value = 4.0-6.0*x*x+3.0*x*x*x;
     128     2415384 :     deriv = dx*(-12.0*x+9.0*x*x);
     129             :     // value=x*x*x*0.5-x*x+2.0/3.0;
     130             :     // deriv=(3.0/2.0)*x*x-2.0*x;
     131             :   }
     132    27807713 :   value *= inv_normfactor_;
     133    27807713 :   deriv *= inv_normfactor_;
     134    27807713 :   return value;
     135             : }
     136             : 
     137             : 
     138             : }
     139        5874 : }