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_core_ActionWithValue_h
      23             : #define __PLUMED_core_ActionWithValue_h
      24             : 
      25             : #include "Action.h"
      26             : #include "Value.h"
      27             : #include "tools/Exception.h"
      28             : #include <vector>
      29             : #include <memory>
      30             : #include <cstring>
      31             : 
      32             : namespace PLMD {
      33             : 
      34             : /**
      35             : \ingroup MULTIINHERIT
      36             : Used to create a PLMD::Action that has some scalar or vectorial output that may or may not have some derivatives.
      37             : This is used for PLMD::Bias, PLMD::Colvar and PLMD::Function
      38             : 
      39             : The vast majority of the PLMD::Action objects that are implemented in
      40             : plumed calculate some quantity or a set of quantities.  This could be
      41             : the value of a CV, the value of a function or the potential due to a bias.
      42             : PLMD::ActionWithValue provides the functionality for storing these quantities
      43             : and (in tandem with PLMD::ActionWithArguments) the functionality for passing
      44             : quantities between PLMD::Actions.  When you are deciding what quantities
      45             : your new PLMD::Action will need to store using PLMD::ActionWithValue you must
      46             : ask yourself the following two questions:
      47             : 
      48             : - Do I need to differentiate my output quantities
      49             : - Is my PLMD::Action calculating a single thing or does the output have multiple components
      50             : 
      51             : If the answer to the first of these questions is yes then you must setup your values
      52             : you using either PLMD::ActionWithValue::addValueWithDerivatives() or
      53             : PLMD::ActionWithValue::addComponentWithDerivatives.  If the answer is no you
      54             : can set up values using PLMD::ActionWithValue::addValue() or PLMD::ActionWithValue::addComponent().
      55             : The precise routine you use to setup your values will depend on your answer to the
      56             : second question.  As you are probably aware if the output of your PLMD::Action is a
      57             : single quantity you can reference that quantity in the input file using the label of the
      58             : PLMD::Action it was calculated in.  If your action <b> outputs only one quantity </b>
      59             : we call that quantity the <b> value </b> of the Action.  To set the <b> value </b> and get pointers to it
      60             : you should <b> use the set of routines that have the word value in the name </b>.  If, by contrast,
      61             : your PLMD::Action calculates multiple quantities then these quantities are referenced in input using the
      62             : label.component syntax.  We refer to these <b> multiple quantities </b> the <b> components </b>
      63             : of the PLMD::Action.  Perhaps unsurprisingly, when you manipulate the <b> components </b> of an
      64             : PLMD::Action you should use <b> the routines with the word component in the name. </b>
      65             : */
      66             : 
      67             : class ActionWithValue :
      68             :   public virtual Action
      69             : {
      70             :   friend class ActionWithVector;
      71             :   friend class ActionWithArguments;
      72             : private:
      73             : /// This finishes setup on first step to check if actions are calculated during update
      74             :   bool firststep;
      75             : /// An array containing the values for this action
      76             :   std::vector<std::unique_ptr<Value>> values;
      77             : /// A vector that is used to hold the forces that we will apply on the input quantities
      78             :   std::vector<double> forcesForApply;
      79             :   std::vector<unsigned> valsToForce;
      80             : /// Are we skipping the calculation of the derivatives
      81             :   bool noderiv;
      82             : /// Are we using numerical derivatives to differentiate
      83             :   bool numericalDerivatives;
      84             : /// Return the index for the component named name
      85             :   int getComponent( const std::string& name ) const;
      86             : public:
      87             : 
      88             : // -------- The action has one value only  ---------------- //
      89             : 
      90             : /// Add a value with the name label
      91             :   void addValue( const std::vector<unsigned>& shape=std::vector<unsigned>() );
      92             : /// Add a value with the name label that has derivatives
      93             :   virtual void addValueWithDerivatives( const std::vector<unsigned>& shape=std::vector<unsigned>() );
      94             : /// Set your default value to have no periodicity
      95             :   void setNotPeriodic();
      96             : /// Set the value to be periodic with a particular domain
      97             :   void setPeriodic( const std::string& min, const std::string& max );
      98             : protected:
      99             : /// Get a pointer to the default value
     100             :   Value* getPntrToValue();
     101             : /// Set the default value (the one without name)
     102             :   void setValue(const double& d);
     103             : 
     104             : // -------- The action has multiple components ---------- //
     105             : 
     106             : public:
     107             : /// Add a value with a name like label.name
     108             :   void addComponent( const std::string& name, const std::vector<unsigned>& shape=std::vector<unsigned>() );
     109             : /// Add a value with a name like label.name that has derivatives
     110             :   virtual void addComponentWithDerivatives( const std::string& name, const std::vector<unsigned>& shape=std::vector<unsigned>() );
     111             : /// Set your value component to have no periodicity
     112             :   void componentIsNotPeriodic( const std::string& name );
     113             : /// Set the value to be periodic with a particular domain
     114             :   void componentIsPeriodic( const std::string& name, const std::string& min, const std::string& max );
     115             : /// Get the description of this component
     116             :   virtual std::string getOutputComponentDescription( const std::string& cname, const Keywords& keys ) const ;
     117             : protected:
     118             : /// Return a pointer to the component by index
     119             :   Value* getPntrToComponent(int i);
     120             : /// Get a const pointer to the ith component
     121             :   const Value* getConstPntrToComponent(int i) const;
     122             : /// Return a pointer to the value by name
     123             :   Value* getPntrToComponent(const std::string& name);
     124             : /// Accumulate the forces from the Values
     125             :   bool checkForForces();
     126             : /// Get the forces to apply
     127             :   const std::vector<double>& getForcesToApply() const;
     128             : public:
     129             :   explicit ActionWithValue(const ActionOptions&ao);
     130             :   ~ActionWithValue();
     131             : 
     132             : /// Register all the relevant keywords for the action
     133             :   static void registerKeywords( Keywords& keys );
     134             : /// Insist that numerical derivatives should always be used for an action and make this fact appear in the manual
     135             :   static void noAnalyticalDerivatives(Keywords& keys);
     136             : /// The components in the action will depend on the user
     137             :   static void useCustomisableComponents(Keywords& keys);
     138             : /// Are we not calculating derivatives
     139             :   virtual bool doNotCalculateDerivatives() const ;
     140             : /// Get the value of one of the components of the PLMD::Action
     141             :   double getOutputQuantity( const unsigned j ) const ;
     142             : /// Get the value with a specific name (N.B. if there is no such value this returns zero)
     143             :   double getOutputQuantity( const std::string& name ) const ;
     144             : 
     145             : //  --- Routines for passing stuff to ActionWithArguments -- //
     146             : 
     147             : /// Check if a value with a particular name is present.  This is only used in PLMD::ActionWithArguments.
     148             : /// You should not use it when manipulating components.
     149             :   bool exists( const std::string& name ) const;
     150             : /// Return a pointer to the value with name (this is used to retrieve values in other PLMD::Actions)
     151             : /// You should NEVER use this routine to refer to the components of your PLMD::Action.  Use
     152             : /// getPntrToComponent instead.
     153             :   Value* copyOutput( const std::string&name ) const;
     154             : /// Return a pointer to the value with this number (this is used to retrieve values in other PLMD::Actions)
     155             : /// You should NEVER use this routine to refer to the components of your PLMD::Action.  Use
     156             : /// getPntrToComponent instead.
     157             :   Value* copyOutput( const unsigned& n ) const;
     158             : /// get a string that contains all the available components
     159             :   std::string getComponentsList( ) const ;
     160             : /// get a vector that contains the label for all the components
     161             :   std::vector<std::string> getComponentsVector( ) const ;
     162             : 
     163             : 
     164             : // -- Routines for everything else -- //
     165             : 
     166             : /// Returns the number of values defined
     167             :   int getNumberOfComponents() const ;
     168             : /// Clear the forces on the values
     169             :   virtual void clearInputForces( const bool& force=false );
     170             : /// Clear the derivatives of values wrt parameters
     171             :   virtual void clearDerivatives( const bool& force=false );
     172             : /// Calculate the gradients and store them for all the values (need for projections)
     173             :   virtual void setGradientsIfNeeded();
     174             : /// Set the value
     175             :   void setValue(Value*,double);
     176             : /// Check if numerical derivatives should be used
     177             :   bool checkNumericalDerivatives() const override;
     178             : /// This forces the class to use numerical derivatives
     179             :   void useNumericalDerivatives();
     180             : // These are things for using vectors of values as fields
     181           0 :   virtual void checkFieldsAllowed() { error("cannot use this action as a field"); }
     182             :   virtual unsigned getNumberOfDerivatives()=0;
     183             : /// Activate the calculation of derivatives
     184             :   virtual void turnOnDerivatives();
     185             : /// Get the titles to use for the columns of the matrix
     186             :   virtual void getMatrixColumnTitles( std::vector<std::string>& argnames ) const ;
     187             : /// This is used to check if we run calculate during the update step
     188             :   virtual bool calculateOnUpdate();
     189     4144415 :   ActionWithValue* castToActionWithValue() noexcept final { return this; }
     190             : };
     191             : 
     192             : inline
     193      142134 : double ActionWithValue::getOutputQuantity(const unsigned j) const {
     194      142134 :   plumed_massert(j<values.size(),"index requested is out of bounds");
     195      142134 :   return values[j]->get();
     196             : }
     197             : 
     198             : inline
     199     4679388 : double ActionWithValue::getOutputQuantity( const std::string& name ) const {
     200     4679388 :   auto offset=getLabel().size();
     201    10517714 :   for(unsigned i=0; i<values.size(); ++i) {
     202             :     const std::string & valname=values[i]->name;
     203     5946772 :     if(valname.size()>offset+1 && valname[offset]=='.' ) {
     204             :       plumed_dbg_assert(Tools::startWith(valname,getLabel()));
     205     2562488 :       if(!std::strcmp(valname.c_str()+offset+1,name.c_str())) return values[i]->get();
     206             :     }
     207             :   }
     208             :   return 0.0;
     209             : }
     210             : 
     211             : inline
     212      168920 : void ActionWithValue::setValue(const double& d) {
     213      168920 :   plumed_massert(values.size()==1, "cannot use setValue in multi-component actions");
     214      168920 :   plumed_massert(values[0]->name==getLabel(), "The value you are trying to set is not the default");
     215      168920 :   values[0]->set(d);
     216      168920 : }
     217             : 
     218             : inline
     219             : int ActionWithValue::getNumberOfComponents() const {
     220  1145231129 :   return values.size();
     221             : }
     222             : 
     223             : inline
     224             : void ActionWithValue::useNumericalDerivatives() {
     225             :   plumed_massert( keywords.exists("NUMERICAL_DERIVATIVES"), "numerical derivatives are not permitted for this action" );
     226             :   numericalDerivatives=true;
     227             : }
     228             : 
     229             : inline
     230     2339425 : bool ActionWithValue::checkNumericalDerivatives() const {
     231     2339425 :   return numericalDerivatives;
     232             : }
     233             : 
     234             : inline
     235   229370842 : bool ActionWithValue::doNotCalculateDerivatives() const {
     236   229370842 :   return noderiv;
     237             : }
     238             : 
     239             : inline
     240             : const std::vector<double>& ActionWithValue::getForcesToApply() const {
     241      291884 :   return forcesForApply;
     242             : }
     243             : 
     244             : inline
     245             : Value* ActionWithValue::getPntrToValue() {
     246             :   plumed_dbg_massert(values.size()==1,"The number of components is not equal to one");
     247             :   plumed_dbg_massert(values[0]->name==getLabel(), "The value you are trying to retrieve is not the default");
     248             :   return values[0].get();
     249             : }
     250             : 
     251             : }
     252             : 
     253             : #endif