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 "FunctionSetup.h"
      27             : #include "Custom.h"
      28             : 
      29             : namespace PLMD {
      30             : namespace function {
      31             : 
      32             : /**
      33             : \ingroup INHERIT
      34             : This is the abstract base class to use for implementing new CV function, within it there is
      35             : \ref AddingAFunction "information" as to how to go about implementing a new function.
      36             : */
      37             : 
      38             : template <class T>
      39             : class FunctionOfScalar : public Function {
      40             : private:
      41             : /// Set equal to one if we are doing evaluateGridFunction
      42             :   unsigned argstart;
      43             : /// The function that is being computed
      44             :   T myfunc;
      45             : /// Buffers for the arguments, values and derivatives (kept to avoid allocations at every step)
      46             :   std::vector<double> args, vals, deriv;
      47             : public:
      48             :   explicit FunctionOfScalar(const ActionOptions&);
      49        6315 :   virtual ~FunctionOfScalar() {}
      50             : /// Get the label to write in the graph
      51             :   std::string writeInGraph() const override ;
      52             :   std::string getOutputComponentDescription( const std::string& cname, const Keywords& keys ) const override ;
      53             :   void calculate() override;
      54             :   static void registerKeywords(Keywords&);
      55             : };
      56             : 
      57             : template <class T>
      58        4276 : void FunctionOfScalar<T>::registerKeywords(Keywords& keys) {
      59        4276 :   Function::registerKeywords(keys);
      60        4276 :   std::string name = keys.getDisplayName();
      61        4276 :   std::size_t und=name.find("_SCALAR");
      62        8552 :   keys.setDisplayName( name.substr(0,und) );
      63        4276 :   keys.add("hidden","NO_ACTION_LOG","suppresses printing from action on the log");
      64        4276 :   T::registerKeywords( keys );
      65        4276 :   if( keys.getDisplayName()=="SUM" ) {
      66           0 :     keys.setValueDescription("scalar","the sum of all the input arguments");
      67        4276 :   } else if( keys.getDisplayName()=="MEAN" ) {
      68           0 :     keys.setValueDescription("scalar","the mean of all the input arguments");
      69        4276 :   } else if( keys.getDisplayName()=="EVALUATE_FUNCTION_FROM_GRID" ) {
      70          24 :     keys.addInputKeyword("compulsory","ARG","scalar/grid","");
      71             :   }
      72        4276 : }
      73             : 
      74             : template <class T>
      75        2110 : FunctionOfScalar<T>::FunctionOfScalar(const ActionOptions&ao):
      76             :   Action(ao),
      77             :   Function(ao),
      78        2110 :   argstart(0) {
      79             :   // Check if first argument is grid
      80        2110 :   if( getPntrToArgument(0)->getRank()>0 && getPntrToArgument(0)->hasDerivatives() ) {
      81           4 :     argstart=1;
      82             :   }
      83             :   // Create the values to hold the output
      84        2110 :   std::vector<std::size_t> shape;
      85        2110 :   FunctionData<T>::setup( myfunc, keywords.getOutputComponents(), shape, true, this );
      86        2123 : }
      87             : 
      88             : template <class T>
      89           0 : std::string FunctionOfScalar<T>::writeInGraph() const {
      90           0 :   std::size_t und = getName().find_last_of("_");
      91           0 :   return getName().substr(0,und);
      92             : }
      93             : 
      94             : template <class T>
      95           3 : std::string FunctionOfScalar<T>::getOutputComponentDescription( const std::string& cname, const Keywords& keys ) const {
      96           3 :   if( getName().find("SORT")==std::string::npos ) {
      97           0 :     return ActionWithValue::getOutputComponentDescription( cname, keys );
      98             :   }
      99           6 :   return "the " + cname + "th smallest of the input scalars";
     100             : }
     101             : 
     102             : template <class T>
     103      105630 : void FunctionOfScalar<T>::calculate() {
     104      105630 :   args.resize( getNumberOfArguments() - argstart );
     105      239309 :   for(unsigned i=argstart; i<getNumberOfArguments(); ++i) {
     106      133679 :     args[i-argstart]=getPntrToArgument(i)->get();
     107             :   }
     108             :   // functions only set the derivatives that are not zero, so the buffers are reset here
     109      105630 :   vals.assign( getNumberOfComponents(), 0.0 );
     110      105630 :   deriv.assign( getNumberOfComponents()*args.size(), 0.0 );
     111             :   auto funcout = FunctionOutput::create( getNumberOfComponents(),
     112             :                                          vals.data(),
     113             :                                          args.size(),
     114             :                                          deriv.data() );
     115      105630 :   T::calc( myfunc,
     116      105630 :            doNotCalculateDerivatives(),
     117      103902 :            View<const double>(args.data(),args.size()),
     118             :            funcout );
     119      211297 :   for(unsigned i=0; i<vals.size(); ++i) {
     120      105667 :     copyOutput(i)->set(vals[i]);
     121             :   }
     122      105630 :   if( doNotCalculateDerivatives() ) {
     123       15770 :     return;
     124             :   }
     125             :   unsigned dstart = 0;
     126       91535 :   for(unsigned i=0; i<argstart; ++i) {
     127        1675 :     dstart += getPntrToArgument(i)->getNumberOfStoredValues();
     128             :   }
     129             : 
     130      179750 :   for(unsigned i=0; i<vals.size(); ++i) {
     131       89890 :     Value* val = getPntrToComponent(i);
     132      199336 :     for(unsigned j=0; j<args.size(); ++j) {
     133      109446 :       setDerivative( val, dstart+j, funcout.derivs[i][j] );
     134             :     }
     135             :   }
     136             : }
     137             : 
     138             : 
     139             : 
     140             : /// Explicit specialization defined in the corresponding .cpp file; declared
     141             : /// here so that every translation unit instantiating the template sees it.
     142             : template <> std::string FunctionOfScalar<Custom>::writeInGraph() const;
     143             : }
     144             : }
     145             : #endif