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             : #include "core/ActionRegister.h"
      23             : #include "core/ActionPilot.h"
      24             : #include "core/ActionSet.h"
      25             : #include "core/PlumedMain.h"
      26             : 
      27             : namespace PLMD {
      28             : namespace generic {
      29             : 
      30             : //+PLUMEDOC GENERIC DEBUG
      31             : /*
      32             : Set some debug options.
      33             : 
      34             : This action can be used while debugging or optimizing plumed. The example
      35             : input below demonstates two useful ways you can use the DEBUG command
      36             : 
      37             : ```plumed
      38             : # print detailed (action-by-action) timers at the end of simulation
      39             : a: DEBUG DETAILED_TIMERS
      40             : # dump every two steps which are the atoms required from the MD code
      41             : b: DEBUG logRequestedAtoms STRIDE=2
      42             : ```
      43             : 
      44             : */
      45             : //+ENDPLUMEDOC
      46             : class Debug:
      47             :   public ActionPilot {
      48             :   OFile ofile;
      49             :   bool logActivity;
      50             :   bool logRequestedAtoms;
      51             :   bool novirial;
      52             :   bool detailedTimers;
      53             : public:
      54             :   explicit Debug(const ActionOptions&ao);
      55             : /// Register all the relevant keywords for the action
      56             :   static void registerKeywords( Keywords& keys );
      57         140 :   void calculate() override {}
      58             :   void apply() override;
      59             : };
      60             : 
      61             : PLUMED_REGISTER_ACTION(Debug,"DEBUG")
      62             : 
      63           8 : void Debug::registerKeywords( Keywords& keys ) {
      64           8 :   Action::registerKeywords( keys );
      65           8 :   ActionPilot::registerKeywords(keys);
      66           8 :   keys.add("compulsory","STRIDE","1","the frequency with which this action is to be performed");
      67           8 :   keys.addFlag("logActivity",false,"write in the log which actions are inactive and which are inactive");
      68           8 :   keys.addFlag("logRequestedAtoms",false,"write in the log which atoms have been requested at a given time");
      69           8 :   keys.addFlag("NOVIRIAL",false,"switch off the virial contribution for the entirety of the simulation");
      70           8 :   keys.addFlag("DETAILED_TIMERS",false,"switch on detailed timers");
      71           8 :   keys.add("optional","FILE","the name of the file on which to output these quantities");
      72           8 : }
      73             : 
      74           6 : Debug::Debug(const ActionOptions&ao):
      75             :   Action(ao),
      76             :   ActionPilot(ao),
      77           6 :   logActivity(false),
      78           6 :   logRequestedAtoms(false),
      79           6 :   novirial(false) {
      80           6 :   parseFlag("logActivity",logActivity);
      81           6 :   if(logActivity) {
      82           2 :     log.printf("  logging activity\n");
      83             :   }
      84           6 :   parseFlag("logRequestedAtoms",logRequestedAtoms);
      85           6 :   if(logRequestedAtoms) {
      86           2 :     log.printf("  logging requested atoms\n");
      87             :   }
      88           6 :   parseFlag("NOVIRIAL",novirial);
      89           6 :   if(novirial) {
      90           0 :     log.printf("  Switching off virial contribution\n");
      91             :   }
      92           6 :   if(novirial) {
      93           0 :     plumed.novirial=true;
      94             :   }
      95           6 :   parseFlag("DETAILED_TIMERS",detailedTimers);
      96           6 :   if(detailedTimers) {
      97           2 :     log.printf("  Detailed timing on\n");
      98           2 :     plumed.detailedTimers=true;
      99             :   }
     100           6 :   ofile.link(*this);
     101             :   std::string file;
     102          12 :   parse("FILE",file);
     103           6 :   if(file.length()>0) {
     104           2 :     ofile.open(file);
     105           2 :     log.printf("  on file %s\n",file.c_str());
     106             :   } else {
     107           4 :     log.printf("  on plumed log file\n");
     108           4 :     ofile.link(log);
     109             :   }
     110           6 :   checkRead();
     111           6 : }
     112             : 
     113         140 : void Debug::apply() {
     114         140 :   if(logActivity) {
     115          10 :     const ActionSet&actionSet(plumed.getActionSet());
     116             :     int a=0;
     117         225 :     for(const auto & p : actionSet) {
     118         215 :       if(dynamic_cast<Debug*>(p.get())) {
     119          15 :         continue;
     120             :       }
     121         200 :       if(p->isActive()) {
     122         121 :         a++;
     123             :       }
     124             :     };
     125          10 :     if(a>0) {
     126           9 :       ofile<<"activity at step "<<getStep()<<": ";
     127         207 :       for(const auto & p : actionSet) {
     128         198 :         if(dynamic_cast<Debug*>(p.get())) {
     129          13 :           continue;
     130             :         }
     131         185 :         if(p->isActive()) {
     132         121 :           ofile.printf("+");
     133             :         } else {
     134          64 :           ofile.printf("-");
     135             :         }
     136             :       };
     137           9 :       ofile.printf("\n");
     138             :     };
     139             :   };
     140         140 :   if(logRequestedAtoms) {
     141          17 :     ofile<<"requested atoms at step "<<getStep()<<": ";
     142             :     const int* l;
     143             :     int n;
     144          17 :     plumed.cmd("createFullList",&n);
     145          17 :     plumed.cmd("getFullList",&l);
     146         213 :     for(int i=0; i<n; i++) {
     147         196 :       ofile.printf(" %d",l[i]);
     148             :     }
     149          17 :     ofile.printf("\n");
     150          17 :     plumed.cmd("clearFullList");
     151             :   }
     152             : 
     153         140 : }
     154             : 
     155             : }
     156             : }
     157             :