Added functionality so that you can run actions after the final step

in an MD simulation

src/Action.h

@@ -186,6 +186,11 @@ public:
 /// The set of all Actions is updated in forward order.
   virtual void update(){};
 
+/// RunFinalJobs
+/// This method is called once at the very end of the calculation.
+/// The set of all Actions in run for the final time in forward order.
+  virtual void runFinalJobs(){};
+
 /// Tell to the Action to flush open files
   void fflush();
 

src/CLToolDriver.cpp

@@ -487,6 +487,7 @@ int CLToolDriver<real>::main(FILE* in,FILE*out,PlumedCommunicator& pc){
 
     step+=stride;
   }
+  p.cmd("runFinalJobs");
 
   if(fp_forces) fclose(fp_forces);
   fclose(fp);

src/PlumedMain.cpp

@@ -293,6 +293,9 @@ void PlumedMain::cmd(const std::string & word,void*val){
        CHECK_INIT(initialized,word);
        CHECK_NULL(val,word);
        exchangePatterns.getList((static_cast<int*>(val)));
+  } else if(word=="runFinalJobs"){  
+       CHECK_INIT(initialized,word);
+       runJobsAtEndOfCalculation();
   } else {
 // multi word commands
 
@@ -614,6 +617,12 @@ void PlumedMain::eraseFile(PlumedFileBase&f){
 
 void PlumedMain::stop(){ 
   stopNow=true;
+}
+
+void PlumedMain::runJobsAtEndOfCalculation(){
+  for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
+      (*p)->runFinalJobs();
+  }
 } 
 
 

src/PlumedMain.h

@@ -209,6 +209,11 @@ public:
   Needed to apply the forces back.
 */
   void justApply();
+/**
+  If there are calculations that need to be done at the very end of the calculations this
+  makes sures they are done
+*/
+  void runJobsAtEndOfCalculation();
 /// Reference to atoms object
   Atoms& getAtoms();
 /// Reference to the list of Action's