Further split of workflow

Allow for splitting of performCalc() into
performCalcNoUpdate() and update()

This makes it possible to call performCalc() multiple times per step

src/core/PlumedMain.cpp

@@ -47,7 +47,7 @@
 
 using namespace std;
 
-enum { SETBOX, SETPOSITIONS, SETMASSES, SETCHARGES, SETPOSITIONSX, SETPOSITIONSY, SETPOSITIONSZ, SETVIRIAL, SETENERGY, SETFORCES, SETFORCESX, SETFORCESY, SETFORCESZ, CALC, PREPAREDEPENDENCIES, SHAREDATA, PREPARECALC, PERFORMCALC, SETSTEP, SETSTEPLONG, SETATOMSNLOCAL, SETATOMSGATINDEX, SETATOMSFGATINDEX, SETATOMSCONTIGUOUS, CREATEFULLLIST, GETFULLLIST, CLEARFULLLIST, READ, CLEAR, GETAPIVERSION, INIT, SETREALPRECISION, SETMDLENGTHUNITS, SETMDENERGYUNITS, SETMDTIMEUNITS, SETMDCHARGEUNITS, SETMDMASSUNITS, SETNATURALUNITS, SETNOVIRIAL, SETPLUMEDDAT, SETMPICOMM, SETMPIFCOMM, SETMPIMULTISIMCOMM, SETNATOMS, SETTIMESTEP, SETMDENGINE, SETLOG, SETLOGFILE, SETSTOPFLAG, GETEXCHANGESFLAG, SETEXCHANGESSEED, SETNUMBEROFREPLICAS, GETEXCHANGESLIST, RUNFINALJOBS, ISENERGYNEEDED, GETBIAS, SETKBT, SETRESTART, READINPUTLINE };
+enum { SETBOX, SETPOSITIONS, SETMASSES, SETCHARGES, SETPOSITIONSX, SETPOSITIONSY, SETPOSITIONSZ, SETVIRIAL, SETENERGY, SETFORCES, SETFORCESX, SETFORCESY, SETFORCESZ, CALC, PREPAREDEPENDENCIES, SHAREDATA, PREPARECALC, PERFORMCALC, PERFORMCALCNOUPDATE, UPDATE, SETSTEP, SETSTEPLONG, SETATOMSNLOCAL, SETATOMSGATINDEX, SETATOMSFGATINDEX, SETATOMSCONTIGUOUS, CREATEFULLLIST, GETFULLLIST, CLEARFULLLIST, READ, CLEAR, GETAPIVERSION, INIT, SETREALPRECISION, SETMDLENGTHUNITS, SETMDENERGYUNITS, SETMDTIMEUNITS, SETMDCHARGEUNITS, SETMDMASSUNITS, SETNATURALUNITS, SETNOVIRIAL, SETPLUMEDDAT, SETMPICOMM, SETMPIFCOMM, SETMPIMULTISIMCOMM, SETNATOMS, SETTIMESTEP, SETMDENGINE, SETLOG, SETLOGFILE, SETSTOPFLAG, GETEXCHANGESFLAG, SETEXCHANGESSEED, SETNUMBEROFREPLICAS, GETEXCHANGESLIST, RUNFINALJOBS, ISENERGYNEEDED, GETBIAS, SETKBT, SETRESTART, READINPUTLINE };
 
 namespace PLMD{
 
@@ -97,6 +97,8 @@ PlumedMain::PlumedMain():
   word_map["shareData"]=SHAREDATA;
   word_map["prepareCalc"]=PREPARECALC;
   word_map["performCalc"]=PERFORMCALC;
+  word_map["performCalcNoUpdate"]=PERFORMCALCNOUPDATE;
+  word_map["update"]=UPDATE;
   word_map["setStep"]=SETSTEP;
   word_map["setStepLong"]=SETSTEPLONG;
   word_map["setAtomsNlocal"]=SETATOMSNLOCAL;
@@ -251,6 +253,14 @@ void PlumedMain::cmd(const std::string & word,void*val){
         CHECK_INIT(initialized,word);
         performCalc();
         break;
+      case PERFORMCALCNOUPDATE:
+        CHECK_INIT(initialized,word);
+        performCalcNoUpdate();
+        break;
+      case UPDATE:
+        CHECK_INIT(initialized,word);
+        update();
+        break;
       case SETSTEP:
         CHECK_INIT(initialized,word);
         CHECK_NULL(val,word);
@@ -647,10 +657,17 @@ void PlumedMain::shareData(){
   stopwatch.stop("2 Sharing data");
 }
 
+void PlumedMain::performCalcNoUpdate(){
+  waitData();
+  justCalculate();
+  backwardPropagate();
+}
+
 void PlumedMain::performCalc(){
   waitData();
   justCalculate();
-  justApply();
+  backwardPropagate();
+  update();
 }
 
 void PlumedMain::waitData(){
@@ -703,7 +720,11 @@ void PlumedMain::justCalculate(){
 }
 
 void PlumedMain::justApply(){
+  backwardPropagate();
+  update();
+}
   
+void PlumedMain::backwardPropagate(){
   if(!active)return;
   int iaction=0;
   stopwatch.start("5 Applying (backward loop)");
@@ -732,8 +753,13 @@ void PlumedMain::justApply(){
   if(detailedTimers) stopwatch.start("5B Update forces");
   if(atoms.getNatoms()>0) atoms.updateForces();
   if(detailedTimers) stopwatch.stop("5B Update forces");
+  stopwatch.stop("5 Applying (backward loop)");
+}
 
-  if(detailedTimers) stopwatch.start("5C Update");
+void PlumedMain::update(){
+  if(!active)return;
+
+  stopwatch.start("6 Update");
 // update step (for statistics, etc)
   updateFlags.push(true);
   for(ActionSet::iterator p=actionSet.begin();p!=actionSet.end();++p){
@@ -741,14 +767,12 @@ void PlumedMain::justApply(){
     if((*p)->isActive() && (*p)->checkUpdate() && updateFlagsTop()) (*p)->update();
   }
   while(!updateFlags.empty()) updateFlags.pop();
-  if(detailedTimers) stopwatch.stop("5C Update");
   if(!updateFlags.empty()) plumed_merror("non matching changes in the update flags");
 // Check that no action has told the calculation to stop
   if(stopNow){
      if(stopFlag) (*stopFlag)=1;
      else plumed_merror("your md code cannot handle plumed stop events - add a call to plumed.comm(stopFlag,stopCondition)");
   }  
-  stopwatch.stop("5 Applying (backward loop)");
 
 // flush by default every 10000 steps
 // hopefully will not affect performance
@@ -757,6 +781,7 @@ void PlumedMain::justApply(){
     log.flush();
     for(ActionSet::const_iterator p=actionSet.begin();p!=actionSet.end();++p) (*p)->fflush();
   }
+  stopwatch.stop("6 Update");
 }
 
 void PlumedMain::load(const std::string& ss){

src/core/PlumedMain.h

@@ -228,9 +228,15 @@ public:
   void shareData();
 /**
   Perform the calculation.
-  Shortcut for waitData() + justCalculate() + justApply()
+  Shortcut for waitData() + justCalculate() + justApply().
+  Equivalently: waitData() + justCalculate() + backwardPropagate() + update().
 */
   void performCalc();
+/**
+  Perform the calculation without update()
+  Shortcut for: waitData() + justCalculate() + backwardPropagate()
+*/
+  void performCalcNoUpdate();
 /**
   Complete PLUMED calculation.
   Shortcut for prepareCalc() + performCalc()
@@ -246,11 +252,21 @@ public:
   Perform the forward loop on active actions.
 */
   void justCalculate();
+/**
+  Backward propagate and update.
+  Shortcut for backwardPropagate() + update()
+  I leave it here for backward compatibility
+*/
+  void justApply();
 /**
   Perform the backward loop on active actions.
   Needed to apply the forces back.
 */
-  void justApply();
+  void backwardPropagate();
+/**
+  Call the update() method.
+*/
+  void update();
 /**
   If there are calculations that need to be done at the very end of the calculations this
   makes sures they are done