Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2017-2023 The plumed team
       3             :    (see the PEOPLE file at the root of the distribution for a list of names)
       4             : 
       5             :    See http://www.plumed.org for more information.
       6             : 
       7             :    This file is part of plumed, version 2.
       8             : 
       9             :    plumed 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             :    plumed 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 plumed.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #include "MultiColvarBase.h"
      23             : #include "AtomValuePack.h"
      24             : #include "core/ActionRegister.h"
      25             : 
      26             : #include <string>
      27             : #include <cmath>
      28             : 
      29             : //+PLUMEDOC MCOLVARF MCOLV_COMBINE
      30             : /*
      31             : Calculate linear combinations of multiple multicolvars
      32             : 
      33             : \par Examples
      34             : 
      35             : */
      36             : //+ENDPLUMEDOC
      37             : 
      38             : namespace PLMD {
      39             : namespace multicolvar {
      40             : 
      41             : class MultiColvarCombine : public MultiColvarBase {
      42             : private:
      43             :   std::vector<double> coeff;
      44             : public:
      45             :   static void registerKeywords( Keywords& keys );
      46             :   explicit MultiColvarCombine(const ActionOptions&);
      47             : /// Actually do the calculation
      48             :   double compute( const unsigned& tindex, AtomValuePack& myatoms ) const override;
      49             : /// Is the variable periodic
      50           1 :   bool isPeriodic() override { return false; }
      51             : };
      52             : 
      53       10421 : PLUMED_REGISTER_ACTION(MultiColvarCombine,"MCOLV_COMBINE")
      54             : 
      55           2 : void MultiColvarCombine::registerKeywords( Keywords& keys ) {
      56           2 :   MultiColvarBase::registerKeywords( keys );
      57           4 :   keys.add("compulsory","DATA","the multicolvars you are calculating linear combinations for");
      58           4 :   keys.add("compulsory","COEFFICIENTS","1.0","the coefficients to use for the various multicolvars");
      59          10 :   keys.use("MEAN"); keys.use("MORE_THAN"); keys.use("SUM"); keys.use("LESS_THAN"); keys.use("HISTOGRAM");
      60          14 :   keys.use("MIN"); keys.use("MAX"); keys.use("LOWEST"); keys.use("HIGHEST"); keys.use("ALT_MIN"); keys.use("BETWEEN"); keys.use("MOMENTS");
      61           2 : }
      62             : 
      63           1 : MultiColvarCombine::MultiColvarCombine(const ActionOptions& ao):
      64             :   Action(ao),
      65           1 :   MultiColvarBase(ao)
      66             : {
      67           1 :   buildSets();
      68           3 :   for(unsigned i=0; i<getNumberOfBaseMultiColvars(); ++i) {
      69           2 :     if( mybasemulticolvars[i]->weightWithDerivatives() ) error("cannot combine multicolvars with weights");
      70             :   }
      71           1 :   coeff.resize( getNumberOfBaseMultiColvars() );
      72           1 :   parseVector("COEFFICIENTS",coeff);
      73           1 :   log.printf("  coefficients of multicolvars %f", coeff[0] );
      74           2 :   for(unsigned i=1; i<coeff.size(); ++i) log.printf(", %f", coeff[i] );
      75           1 :   log.printf("\n");
      76           1 : }
      77             : 
      78          15 : double MultiColvarCombine::compute( const unsigned& tindex, AtomValuePack& myatoms ) const {
      79          15 :   double dot=0; std::vector<double> tval(2);
      80          45 :   for(unsigned i=0; i<coeff.size(); ++i) {
      81          30 :     getInputData( i, false, myatoms, tval );
      82          30 :     dot += coeff[i]*tval[1];
      83             :   }
      84          15 :   if( !doNotCalculateDerivatives() ) {
      85          15 :     std::vector<double> cc(2);
      86          45 :     for(unsigned i=0; i<coeff.size(); ++i) {
      87          30 :       cc[1]=coeff[i]; MultiValue& myder=getInputDerivatives( i, false, myatoms );
      88          30 :       splitInputDerivatives( 1, 1, 2, i, cc, myder, myatoms );
      89             :     }
      90             :   }
      91          15 :   return dot;
      92             : }
      93             : 
      94             : }
      95             : }