Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 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 "Sum.h"
      23             : #include "FunctionShortcut.h"
      24             : #include "FunctionOfScalar.h"
      25             : #include "FunctionOfVector.h"
      26             : #include "FunctionOfMatrix.h"
      27             : #include "core/ActionRegister.h"
      28             : 
      29             : //+PLUMEDOC COLVAR SUM
      30             : /*
      31             : Calculate the sum of the arguments
      32             : 
      33             : \par Examples
      34             : 
      35             : */
      36             : //+ENDPLUMEDOC
      37             : 
      38             : //+PLUMEDOC COLVAR SUM_VECTOR
      39             : /*
      40             : Calculate the sum of the elements in a vector
      41             : 
      42             : \par Examples
      43             : 
      44             : */
      45             : //+ENDPLUMEDOC
      46             : 
      47             : //+PLUMEDOC COLVAR SUM_SCALAR
      48             : /*
      49             : Calculate the SUM of the set of input scalars
      50             : 
      51             : \par Examples
      52             : 
      53             : */
      54             : //+ENDPLUMEDOC
      55             : 
      56             : //+PLUMEDOC COLVAR MEAN
      57             : /*
      58             : Calculate the arithmetic mean of the elements in a vector
      59             : 
      60             : \par Examples
      61             : 
      62             : */
      63             : //+ENDPLUMEDOC
      64             : 
      65             : //+PLUMEDOC COLVAR MEAN_SCALAR
      66             : /*
      67             : Calculate the arithmetic mean of the set of input scalars
      68             : 
      69             : \par Examples
      70             : 
      71             : */
      72             : //+ENDPLUMEDOC
      73             : 
      74             : //+PLUMEDOC COLVAR MEAN_VECTOR
      75             : /*
      76             : Calculate the arithmetic mean of the elements in a vector
      77             : 
      78             : \par Examples
      79             : 
      80             : */
      81             : //+ENDPLUMEDOC
      82             : 
      83             : //+PLUMEDOC COLVAR SUM_MATRIX
      84             : /*
      85             : Sum all the elements in a matrix
      86             : 
      87             : \par Examples
      88             : 
      89             : */
      90             : //+ENDPLUMEDOC
      91             : 
      92             : 
      93             : namespace PLMD {
      94             : namespace function {
      95             : 
      96             : typedef FunctionShortcut<Sum> SumShortcut;
      97             : PLUMED_REGISTER_ACTION(SumShortcut,"SUM")
      98             : PLUMED_REGISTER_ACTION(SumShortcut,"MEAN")
      99             : typedef FunctionOfScalar<Sum> ScalarSum;
     100             : PLUMED_REGISTER_ACTION(ScalarSum,"SUM_SCALAR")
     101             : PLUMED_REGISTER_ACTION(ScalarSum,"MEAN_SCALAR")
     102             : typedef FunctionOfVector<Sum> VectorSum;
     103             : PLUMED_REGISTER_ACTION(VectorSum,"SUM_VECTOR")
     104             : PLUMED_REGISTER_ACTION(VectorSum,"MEAN_VECTOR")
     105             : typedef FunctionOfMatrix<Sum> MatrixSum;
     106             : PLUMED_REGISTER_ACTION(MatrixSum,"SUM_MATRIX")
     107             : 
     108        3294 : void Sum::registerKeywords( Keywords& keys ) {
     109        9882 :   keys.use("PERIODIC"); keys.setValueDescription("scalar","the sum");
     110        3294 : }
     111             : 
     112         908 : void Sum::read( ActionWithArguments* action ) {
     113         908 :   if( action->getNumberOfArguments()!=1 ) action->error("should only be one argument to sum actions");
     114         908 : }
     115             : 
     116         998 : void Sum::setPrefactor( ActionWithArguments* action, const double pref ) {
     117         998 :   if(action->getName().find("MEAN")!=std::string::npos) prefactor = pref / (action->getPntrToArgument(0))->getNumberOfValues();
     118         821 :   else prefactor = pref;
     119         998 : }
     120             : 
     121       25622 : bool Sum::zeroRank() const {
     122       25622 :   return true;
     123             : }
     124             : 
     125     1901194 : void Sum::calc( const ActionWithArguments* action, const std::vector<double>& args, std::vector<double>& vals, Matrix<double>& derivatives ) const {
     126     1901194 :   vals[0]=prefactor*args[0]; derivatives(0,0)=prefactor;
     127     1901194 : }
     128             : 
     129             : }
     130             : }