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_bias_Bias_h
      23             : #define __PLUMED_bias_Bias_h
      24             : 
      25             : #include "core/ActionPilot.h"
      26             : #include "core/ActionWithValue.h"
      27             : #include "core/ActionWithArguments.h"
      28             : 
      29             : #define PLUMED_BIAS_INIT(ao) Action(ao),Bias(ao)
      30             : 
      31             : namespace PLMD {
      32             : namespace bias {
      33             : 
      34             : /**
      35             : \ingroup INHERIT
      36             : This is the abstract base class to use for implementing new simulation biases, within it there is
      37             : information as to how to go about implementing a new bias.
      38             : */
      39             : 
      40             : class Bias :
      41             :   public ActionPilot,
      42             :   public ActionWithValue,
      43             :   public ActionWithArguments {
      44             : /// the vector of the forces
      45             :   std::vector<double> outputForces;
      46             : /// the pointer to the bias component
      47             :   Value *valueBias;
      48             :   std::vector<double> f;
      49             :   std::vector<double> forces;
      50             : protected:
      51             : /// set the force from the bias on argument i, this automatically set the partial derivative of the bias with respect to i to -f
      52             :   void setOutputForce(int i,double f);
      53             : /// set the value of the bias
      54             :   void setBias(double bias);
      55             : public:
      56             :   static void registerKeywords(Keywords&);
      57             :   explicit Bias(const ActionOptions&ao);
      58             :   void apply() override;
      59             :   unsigned getNumberOfDerivatives() override;
      60             : /// Biases may depend on time/history even when all arguments are constant.
      61             : /// Evaluate them during the simulation, after derived-class construction.
      62        2666 :   bool calculateConstantValues(const bool&) override {
      63        2666 :     return false;
      64             :   }
      65             : };
      66             : 
      67             : inline
      68      307615 : void Bias::setOutputForce(int i,double f) {
      69      307615 :   outputForces[i]=f;
      70      307615 :   valueBias->addDerivative(i,-f);
      71      307615 : }
      72             : 
      73             : inline
      74      167040 : void Bias::setBias(double bias) {
      75      167040 :   valueBias->set(bias);
      76      167040 : }
      77             : 
      78             : inline
      79        1433 : unsigned Bias::getNumberOfDerivatives() {
      80        1433 :   return getNumberOfArguments();
      81             : }
      82             : 
      83             : }
      84             : }
      85             : 
      86             : #endif
      87             :