Debug.cpp

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/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
   Copyright (c) 2013 The plumed team
   (see the PEOPLE file at the root of the distribution for a list of names)

   See http://www.plumed-code.org for more information.

   This file is part of plumed, version 2.0.

   plumed is free software: you can redistribute it and/or modify
   it under the terms of the GNU Lesser General Public License as published by
   the Free Software Foundation, either version 3 of the License, or
   (at your option) any later version.

   plumed is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
   GNU Lesser General Public License for more details.

   You should have received a copy of the GNU Lesser General Public License
   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#include "core/ActionRegister.h"
#include "core/ActionPilot.h"
#include "core/ActionSet.h"
#include "core/PlumedMain.h"

using namespace std;

namespace PLMD{
namespace generic {

//+PLUMEDOC GENERIC DEBUG
/*
Set some debug options.

Can be used while debugging or optimizing plumed.

\par Examples

\verbatim
# print detailed (action-by-action) timers at the end of simulation
DEBUG DETAILED_TIMERS
# dump every two steps which are the atoms required from the MD code
DEBUG logRequestedAtoms STRIDE=2
\endverbatim

*/
//+ENDPLUMEDOC
class Debug:
  public ActionPilot
{
  bool logActivity;
  bool logRequestedAtoms;
  bool novirial;
  bool detailedTimers;
public:
  Debug(const ActionOptions&ao);
/// Register all the relevant keywords for the action  
  static void registerKeywords( Keywords& keys );
  void calculate(){}
  void apply();
};

PLUMED_REGISTER_ACTION(Debug,"DEBUG")

void Debug::registerKeywords( Keywords& keys ){
  Action::registerKeywords( keys );
  ActionPilot::registerKeywords(keys);
  keys.add("compulsory","STRIDE","1","the frequency with which this action is to be performed");
  keys.addFlag("logActivity",false,"write in the log which actions are inactive and which are inactive");
  keys.addFlag("logRequestedAtoms",false,"write in the log which atoms have been requested at a given time");
  keys.addFlag("NOVIRIAL",false,"switch off the virial contribution for the entirity of the simulation");
  keys.addFlag("DETAILED_TIMERS",false,"switch on detailed timers");
}

Debug::Debug(const ActionOptions&ao):
Action(ao),
ActionPilot(ao),
logActivity(false),
logRequestedAtoms(false),
novirial(false){
  parseFlag("logActivity",logActivity);
  if(logActivity) log.printf("  logging activity\n");
  parseFlag("logRequestedAtoms",logRequestedAtoms);
  if(logRequestedAtoms) log.printf("  logging requested atoms\n");
  parseFlag("NOVIRIAL",novirial);
  if(novirial) log.printf("  Switching off virial contribution\n");
  if(novirial) plumed.novirial=true;
  parseFlag("DETAILED_TIMERS",detailedTimers);
  if(detailedTimers) log.printf("  Detailed timing on\n");
  plumed.detailedTimers=true;
  checkRead();
}

void Debug::apply(){
  if(logActivity){
    const ActionSet&actionSet(plumed.getActionSet());
    int a=0;
    for(ActionSet::const_iterator p=actionSet.begin();p!=actionSet.end();++p){
      if(dynamic_cast<Debug*>(*p))continue;
      if((*p)->isActive()) a++;
    };
    if(a>0){
      log.printf("activity at step %i: ",getStep());
      for(ActionSet::const_iterator p=actionSet.begin();p!=actionSet.end();++p){
        if(dynamic_cast<Debug*>(*p))continue;
        if((*p)->isActive()) log.printf("+");
        else                 log.printf("-");
      };
      log.printf("\n");
    };
  };
  if(logRequestedAtoms){
    log.printf("requested atoms at step %i: ",getStep());
    int* l;
    int n;
    plumed.cmd("createFullList",&n);
    plumed.cmd("getFullList",&l);
    for(int i=0;i<n;i++) log.printf(" %d",l[i]);
    log.printf("\n");
    plumed.cmd("clearFullList");
  }

}

}
}