Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2019 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 "GridPrintingBase.h"
      23             : #include "core/PlumedMain.h"
      24             : #include "core/ActionSet.h"
      25             : #include "vesselbase/ActionWithVessel.h"
      26             : 
      27             : namespace PLMD {
      28             : namespace gridtools {
      29             : 
      30          49 : void GridPrintingBase::registerKeywords( Keywords& keys ) {
      31          49 :   Action::registerKeywords( keys ); ActionPilot::registerKeywords( keys );
      32         196 :   keys.add("compulsory","GRID","the action that creates the grid you would like to output");
      33         245 :   keys.add("compulsory","STRIDE","0","the frequency with which the grid should be output to the file.  The default "
      34             :            "value of 0 ensures that the grid is only output at the end of the trajectory");
      35         245 :   keys.add("compulsory","FILE","density","the file on which to write the grid.");
      36         196 :   keys.add("optional","FMT","the format that should be used to output real numbers");
      37          49 : }
      38             : 
      39          46 : GridPrintingBase::GridPrintingBase(const ActionOptions&ao):
      40             :   Action(ao),
      41             :   ActionPilot(ao),
      42          46 :   fmt("%f")
      43             : {
      44          92 :   std::string mlab; parse("GRID",mlab);
      45          92 :   vesselbase::ActionWithVessel* mves= plumed.getActionSet().selectWithLabel<vesselbase::ActionWithVessel*>(mlab);
      46          46 :   if(!mves) error("action labelled " +  mlab + " does not exist or does not have vessels");
      47          46 :   addDependency(mves);
      48             : 
      49          46 :   for(unsigned i=0; i<mves->getNumberOfVessels(); ++i) {
      50          46 :     ingrid=dynamic_cast<GridVessel*>( mves->getPntrToVessel(i) );
      51          46 :     if( ingrid ) break;
      52             :   }
      53          46 :   if( !ingrid ) error("input action does not calculate a grid");
      54             : 
      55          92 :   parse("FILE",filename);
      56          46 :   if(filename.length()==0) error("name out output file was not specified");
      57         138 :   log.printf("  outputting grid calculated by action %s to file named %s",mves->getLabel().c_str(), filename.c_str() );
      58          92 :   if( keywords.exists("FMT") ) {
      59         132 :     parse("FMT",fmt); log.printf(" with format %s \n", fmt.c_str() );
      60             :   } else {
      61           2 :     log.printf("\n");
      62             :   }
      63          46 : }
      64             : 
      65          65 : void GridPrintingBase::update() {
      66          65 :   if( getStep()==0 || getStride()==0 ) return ;
      67             : 
      68          82 :   OFile ofile; ofile.link(*this);
      69          82 :   ofile.setBackupString("analysis");
      70          41 :   ofile.open( filename ); printGrid( ofile ); ofile.close();
      71             : }
      72             : 
      73          46 : void GridPrintingBase::runFinalJobs() {
      74          70 :   if( getStride()>0 ) return;
      75             : 
      76          44 :   OFile ofile; ofile.link(*this);
      77          22 :   ofile.open( filename ); printGrid( ofile ); ofile.close();
      78             : }
      79             : 
      80             : }
      81        4839 : }