Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2021 The VES code team
       3             :    (see the PEOPLE-VES file at the root of this folder for a list of names)
       4             : 
       5             :    See http://www.ves-code.org for more information.
       6             : 
       7             :    This file is part of VES code module.
       8             : 
       9             :    The VES code module 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             :    The VES code module 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 the VES code module.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : 
      23             : #include "Optimizer.h"
      24             : #include "CoeffsVector.h"
      25             : 
      26             : #include "core/ActionRegister.h"
      27             : 
      28             : 
      29             : namespace PLMD {
      30             : namespace ves {
      31             : 
      32             : //+PLUMEDOC VES_OPTIMIZER OPT_DUMMY
      33             : /*
      34             : Dummy optimizer for debugging.
      35             : 
      36             : This is dummy optimizer that can be used for debugging. It will not update the
      37             : coefficients but can be used to monitor the gradient and Hessian for a given
      38             : VES bias.
      39             : 
      40             : ## Examples
      41             : 
      42             : In the following input we use the OPT_DUMMY to monitor the gradient and
      43             : Hessian for a given VES bias every 1 iteration.
      44             : 
      45             : ```plumed
      46             : phi:   TORSION ATOMS=5,7,9,15
      47             : 
      48             : bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
      49             : 
      50             : VES_LINEAR_EXPANSION ...
      51             :  ARG=phi
      52             :  BASIS_FUNCTIONS=bf1
      53             :  LABEL=ves1
      54             :  TEMP=300.0
      55             :  GRID_BINS=100
      56             : ... VES_LINEAR_EXPANSION
      57             : 
      58             : OPT_DUMMY ...
      59             :   BIAS=ves1
      60             :   STRIDE=1000
      61             :   LABEL=o1
      62             :   MONITOR_HESSIAN
      63             :   GRADIENT_FILE=gradient.data
      64             :   GRADIENT_OUTPUT=1
      65             :   GRADIENT_FMT=%12.6f
      66             :   HESSIAN_FILE=hessian.data
      67             :   HESSIAN_OUTPUT=1
      68             :   HESSIAN_FMT=%12.6f
      69             : ... OPT_DUMMY
      70             : ```
      71             : 
      72             : */
      73             : //+ENDPLUMEDOC
      74             : 
      75             : 
      76             : 
      77             : class Opt_Dummy : public Optimizer {
      78             : 
      79             : public:
      80             :   static void registerKeywords(Keywords&);
      81             :   explicit Opt_Dummy(const ActionOptions&);
      82             :   void coeffsUpdate(const unsigned int c_id = 0) override;
      83             : };
      84             : 
      85             : 
      86             : PLUMED_REGISTER_ACTION(Opt_Dummy,"OPT_DUMMY")
      87             : 
      88             : 
      89           3 : void Opt_Dummy::registerKeywords(Keywords& keys) {
      90           3 :   Optimizer::registerKeywords(keys);
      91             :   //
      92           3 :   Optimizer::useMultipleWalkersKeywords(keys);
      93           3 :   Optimizer::useHessianKeywords(keys);
      94           3 :   Optimizer::useMonitorAverageGradientKeywords(keys);
      95           3 :   keys.addFlag("MONITOR_HESSIAN",false,"also monitor the Hessian");
      96           3 : }
      97             : 
      98             : 
      99           1 : Opt_Dummy::Opt_Dummy(const ActionOptions&ao):
     100           1 :   PLUMED_VES_OPTIMIZER_INIT(ao) {
     101           1 :   log.printf("  fake optimizer that does not update coefficients\n");
     102           1 :   log.printf("  can be used to monitor gradient and Hessian for debugging purposes\n");
     103           1 :   bool monitor_hessian = false;
     104           1 :   parseFlag("MONITOR_HESSIAN",monitor_hessian);
     105           1 :   if(monitor_hessian) {
     106           1 :     turnOnHessian();
     107           1 :     log.printf("  the Hessian will also be monitored\n");
     108             :   } else {
     109           0 :     turnOffHessian();
     110             :   }
     111           1 :   turnOffCoeffsOutputFiles();
     112           1 :   checkRead();
     113           1 : }
     114             : 
     115             : 
     116          10 : void Opt_Dummy::coeffsUpdate(const unsigned int c_id) {}
     117             : 
     118             : 
     119             : }
     120             : }