Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2023 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             : #include "ActionWithGrid.h"
      23             : #include "core/PlumedMain.h"
      24             : #include "core/ActionSet.h"
      25             : 
      26             : namespace PLMD {
      27             : namespace gridtools {
      28             : 
      29         106 : void ActionWithGrid::registerKeywords( Keywords& keys ) {
      30         106 :   vesselbase::ActionWithAveraging::registerKeywords( keys );
      31         212 :   keys.add("compulsory","BANDWIDTH","the bandwidths for kernel density estimation");
      32         212 :   keys.add("compulsory","KERNEL","gaussian","the kernel function you are using.  More details on  the kernels available "
      33             :            "in plumed plumed can be found in \\ref kernelfunctions.");
      34         212 :   keys.add("optional","CONCENTRATION","the concentration parameter for Von Mises-Fisher distributions");
      35         106 : }
      36             : 
      37          70 : ActionWithGrid::ActionWithGrid( const ActionOptions& ao):
      38             :   Action(ao),
      39             :   ActionWithAveraging(ao),
      40          70 :   mygrid(NULL) {
      41          70 : }
      42             : 
      43          65 : std::unique_ptr<GridVessel> ActionWithGrid::createGrid( const std::string& type, const std::string& inputstr ) {
      44             :   // Start creating the input for the grid
      45          65 :   std::string vstring = inputstr;
      46         130 :   if( keywords.exists("KERNEL") ) {
      47             :     std::string vconc;
      48          90 :     parse("CONCENTRATION",vconc);
      49          45 :     if( vconc.length()>0 ) {
      50           4 :       vstring += " TYPE=fibonacci CONCENTRATION=" + vconc;
      51             :     } else {
      52             :       std::string kstring;
      53          86 :       parse("KERNEL",kstring);
      54          43 :       if( kstring=="DISCRETE" ) {
      55          20 :         vstring += " KERNEL=" + kstring;
      56             :       } else {
      57          66 :         vstring += " KERNEL=" + kstring + " " + getKeyword("BANDWIDTH");
      58             :       }
      59             :     }
      60             :   }
      61         130 :   vesselbase::VesselOptions da("mygrid","",-1,vstring,this);
      62          65 :   Keywords keys;
      63          65 :   gridtools::AverageOnGrid::registerKeywords( keys );
      64          65 :   vesselbase::VesselOptions dar( da, keys );
      65          65 :   std::unique_ptr<GridVessel> grid;
      66          65 :   if( type=="histogram" ) {
      67          37 :     grid=Tools::make_unique<HistogramOnGrid>(dar);
      68          28 :   } else if( type=="average" ) {
      69           8 :     grid=Tools::make_unique<AverageOnGrid>(dar);
      70          20 :   } else if( type=="grid" ) {
      71          40 :     grid=Tools::make_unique<GridVessel>(dar);
      72             :   } else {
      73           0 :     plumed_merror("no way to create grid of type " + type );
      74             :   }
      75             :   // cppcheck-suppress danglingLifetime
      76          65 :   mygrid=grid.get();
      77          65 :   return grid;
      78          65 : }
      79             : 
      80          16 : void ActionWithGrid::turnOnDerivatives() {
      81          16 :   needsDerivatives();
      82          16 :   ActionWithValue::turnOnDerivatives();
      83          16 :   if( getStride()==1 ) {
      84           8 :     setStride(0);
      85           8 :   } else if( getStride()!=0 ) {
      86           0 :     error("conflicting instructions for grid - stride was set but must be evaluated on every step for derivatives - remove STRIDE keyword");
      87             :   }
      88          16 :   if( clearstride>1 ) {
      89           0 :     error("conflicting instructions for grid - CLEAR was set but grid must be reset on every step for derivatives - remove CLEAR keyword" );
      90             :   }
      91          16 :   if( weights.size()>0 ) {
      92           0 :     error("conflicting instructions for grid - LOGWEIGHTS was set but weights are not considered when derivatives of grid are evaluated - remove LOGWEIGHTS keyword");
      93             :   }
      94          16 : }
      95             : 
      96         215 : void ActionWithGrid::calculate() {
      97             :   // Do nothing if derivatives are not required
      98         215 :   if( doNotCalculateDerivatives() ) {
      99             :     return;
     100             :   }
     101             :   // Clear on every step
     102          40 :   if( mygrid ) {
     103          20 :     clearAverage();
     104             :   }
     105             :   // Should not be any reweighting so just set these accordingly
     106          40 :   lweight=0;
     107          40 :   cweight=1.0;
     108             :   // Prepare to do the averaging
     109          40 :   prepareForAveraging();
     110             :   // Run all the tasks (if required
     111          40 :   if( useRunAllTasks ) {
     112          20 :     runAllTasks();
     113             :   }
     114             :   // This the averaging if it is not done using task list
     115             :   else {
     116          20 :     performOperations( true );
     117             :   }
     118             :   // Update the norm
     119          40 :   if( mygrid ) {
     120             :     mygrid->setNorm( cweight );
     121             :   }
     122             :   // Finish the averaging
     123          40 :   finishAveraging();
     124             :   // And reset for next step
     125          40 :   if( mygrid ) {
     126          20 :     mygrid->reset();
     127             :   }
     128             : }
     129             : 
     130       57902 : void ActionWithGrid::runTask( const unsigned& current, MultiValue& myvals ) const {
     131             :   // Set the weight of this point
     132             :   myvals.setValue( 0, cweight );
     133       57902 :   compute( current, myvals );
     134       57902 : }
     135             : 
     136             : }
     137             : }