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             : #ifndef __PLUMED_function_FunctionOfScalar_h
      23             : #define __PLUMED_function_FunctionOfScalar_h
      24             : 
      25             : #include "Function.h"
      26             : #include "tools/Matrix.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace function {
      30             : 
      31             : /**
      32             : \ingroup INHERIT
      33             : This is the abstract base class to use for implementing new CV function, within it there is
      34             : \ref AddingAFunction "information" as to how to go about implementing a new function.
      35             : */
      36             : 
      37             : template <class T>
      38             : class FunctionOfScalar : public Function {
      39             : private:
      40             : /// The function that is being computed
      41             :   T myfunc;
      42             : /// Are we on the first step
      43             :   bool firststep;
      44             : public:
      45             :   explicit FunctionOfScalar(const ActionOptions&);
      46        2874 :   virtual ~FunctionOfScalar() {}
      47             : /// Get the label to write in the graph
      48           3 :   std::string writeInGraph() const override { return myfunc.getGraphInfo( getName() ); }
      49             :   std::string getOutputComponentDescription( const std::string& cname, const Keywords& keys ) const override ;
      50             :   void calculate() override;
      51             :   static void registerKeywords(Keywords&);
      52             :   void turnOnDerivatives() override;
      53             : };
      54             : 
      55             : template <class T>
      56        2906 : void FunctionOfScalar<T>::registerKeywords(Keywords& keys) {
      57        2906 :   Function::registerKeywords(keys); std::string name = keys.getDisplayName();
      58        2906 :   std::size_t und=name.find("_SCALAR"); keys.setDisplayName( name.substr(0,und) );
      59        5812 :   keys.add("hidden","NO_ACTION_LOG","suppresses printing from action on the log");
      60        2906 :   T tfunc; tfunc.registerKeywords( keys );
      61        5814 :   if( keys.getDisplayName()=="SUM" ) keys.setValueDescription("scalar","the sum of all the input arguments");
      62        5810 :   else if( keys.getDisplayName()=="MEAN" ) keys.setValueDescription("scalar","the mean of all the input arguments");
      63        5808 :   else if( keys.getDisplayName()=="EVALUATE_FUNCTION_FROM_GRID" ) keys.addInputKeyword("compulsory","ARG","scalar/grid","");
      64        5759 : }
      65             : 
      66             : template <class T>
      67        1442 : FunctionOfScalar<T>::FunctionOfScalar(const ActionOptions&ao):
      68             :   Action(ao),
      69             :   Function(ao),
      70        1442 :   firststep(true)
      71             : {
      72        1442 :   myfunc.read( this );
      73             :   // Get the names of the components
      74        1437 :   std::vector<std::string> components( keywords.getOutputComponents() );
      75             :   // Create the values to hold the output
      76        1394 :   std::vector<std::string> str_ind( myfunc.getComponentsPerLabel() );
      77        2874 :   for(unsigned i=0; i<components.size(); ++i) {
      78          13 :     if( str_ind.size()>0 ) {
      79          26 :       std::string compstr = components[i]; if( compstr==".#!value" ) compstr = "";
      80          40 :       for(unsigned j=0; j<str_ind.size(); ++j) addComponentWithDerivatives( compstr + str_ind[j] );
      81        1424 :     } else if( components[i]==".#!value" ) addValueWithDerivatives();
      82           2 :     else if( components[i].find_first_of("_")!=std::string::npos ) {
      83           2 :       if( getNumberOfArguments()==1 ) addValueWithDerivatives();
      84           3 :       else { for(unsigned j=0; j<getNumberOfArguments(); ++j) addComponentWithDerivatives( getPntrToArgument(j)->getName() + components[i] ); }
      85           0 :     } else addComponentWithDerivatives( components[i] );
      86             :   }
      87             :   // Set the periodicities of the output components
      88        1437 :   myfunc.setPeriodicityForOutputs( this ); myfunc.setPrefactor( this, 1.0 );
      89        1450 : }
      90             : 
      91             : template <class T>
      92           3 : std::string FunctionOfScalar<T>::getOutputComponentDescription( const std::string& cname, const Keywords& keys ) const {
      93           3 :   if( getName().find("SORT")==std::string::npos ) return ActionWithValue::getOutputComponentDescription( cname, keys );
      94           6 :   return "the " + cname + "th largest of the input scalars";
      95             : }
      96             : 
      97             : template <class T>
      98        2188 : void FunctionOfScalar<T>::turnOnDerivatives() {
      99           0 :   if( !myfunc.derivativesImplemented() ) error("derivatives have not been implemended for " + getName() );
     100        2188 :   ActionWithValue::turnOnDerivatives();
     101        2188 : }
     102             : 
     103             : template <class T>
     104       92866 : void FunctionOfScalar<T>::calculate() {
     105       92866 :   if( firststep ) { myfunc.setup( this ); firststep=false; } unsigned argstart = myfunc.getArgStart();
     106      210481 :   std::vector<double> args( getNumberOfArguments() - argstart ); for(unsigned i=argstart; i<getNumberOfArguments(); ++i) args[i-argstart]=getPntrToArgument(i)->get();
     107       92866 :   std::vector<double> vals( getNumberOfComponents() ); Matrix<double> derivatives( getNumberOfComponents(), args.size() );
     108       92866 :   myfunc.calc( this, args, vals, derivatives );
     109      185769 :   for(unsigned i=0; i<vals.size(); ++i) copyOutput(i)->set(vals[i]);
     110       92866 :   if( doNotCalculateDerivatives() ) return;
     111             : 
     112      160600 :   for(unsigned i=0; i<vals.size(); ++i) {
     113       80315 :     Value* val = getPntrToComponent(i);
     114      176984 :     for(unsigned j=0; j<args.size(); ++j) setDerivative( val, j, derivatives(i,j) );
     115             :   }
     116             : }
     117             : 
     118             : }
     119             : }
     120             : #endif