Plugins: SiteWiseForces step

git-svn-id: https://scm.projects.hlrs.de/svn/ls1/MarDyn/trunk@6363 a63bd714-7e14-4b5e-94e7-302c8c8ff188
ls1mardyn · Jul 4, 2018 · a481a6a · a481a6a
1 parent cb63f78
commit a481a6a
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Showing 7 changed files with 43 additions and 62 deletions.
diff --git a/src/Simulation.cpp b/src/Simulation.cpp
@@ -368,6 +368,7 @@ void Simulation::readXML(XMLfileUnits& xmlconfig) {
 			Simulation::exit(1);
 		}
 
+		// TODO: move parts to readXML in TemperatureControl?
 		/* thermostats */
 		if(xmlconfig.changecurrentnode("thermostats")) {
 			long numThermostats = 0;
@@ -413,6 +414,9 @@ void Simulation::readXML(XMLfileUnits& xmlconfig) {
 						global_log->error() << "Instance of TemperatureControl allready exist! Programm exit ..." << endl;
 						Simulation::exit(-1);
 					}
+				}
+				else if(thermostattype == "Andersen"){
+
 				}
 				else
 				{
@@ -971,11 +975,12 @@ void Simulation::simulate() {
 
 			_moleculeContainer->traverseCells(*_cellProcessor);
 
-            // TODO: REMOVE HACK AND INTRODUCE PLUGIN STEP
-            WallPotential* wp = dynamic_cast<WallPotential*>(getPlugin("WallPotential"));
-            if(wp != NULL){
-                wp -> forceStep(_moleculeContainer, _domainDecomposition, _simstep);
-            }
+			// siteWiseForces Plugin Call
+			global_log -> debug() << "[SITEWISE FORCES] Performing siteWiseForces plugin call" << endl;
+			for (auto plugin : _plugins) {
+				global_log -> debug() << "[SITEWISE FORCES] Plugin: " << plugin->getPluginName() << endl;
+				plugin->siteWiseForces(_moleculeContainer, _domainDecomposition, _simstep);
+			}
 
 			// Update forces in molecules so they can be exchanged
 			updateForces();
@@ -1402,18 +1407,6 @@ PluginBase* Simulation::getPlugin(const std::string& name)  {
 	return nullptr;
 }
 
-/*void Simulation::measureFLOPRate(ParticleContainer* cont, unsigned long simstep) {
-	PluginBase * flopRateBase = getOutputPlugin("FlopRateWriter");
-	if (flopRateBase == nullptr) {
-		return;
-	}
-
-	FlopRateWriter * flopRateWriter = dynamic_cast<FlopRateWriter * >(flopRateBase);
-	mardyn_assert(flopRateWriter != nullptr);
-
-	flopRateWriter->measureFLOPS(cont, simstep);
-}*/
-
 unsigned long Simulation::getNumberOfTimesteps() const {
 	return _numberOfTimesteps;
 }

diff --git a/src/Simulation.h b/src/Simulation.h
@@ -435,7 +435,9 @@ class Simulation {
 	 */
 	PluginBase* getPlugin(const std::string& name);
 
-	//void measureFLOPRate(ParticleContainer * cont, unsigned long simstep);
+	std::list<PluginBase*>* getPluginList(){
+		return &_plugins;
+	}
 
 	/** Global energy log */
 	void initGlobalEnergyLog();

diff --git a/src/parallel/NonBlockingMPIHandlerBase.cpp b/src/parallel/NonBlockingMPIHandlerBase.cpp
@@ -11,6 +11,7 @@
 #include "particleContainer/ParticleContainer.h"
 #include "Domain.h"
 #include "particleContainer/adapter/CellProcessor.h"
+#include "plugins/PluginBase.h"
 
 using Log::global_log;
 
@@ -56,6 +57,12 @@ void NonBlockingMPIHandlerBase::performComputation() {
 	global_simulation->timers()->start("SIMULATION_FORCE_CALCULATION");
 	_moleculeContainer->traverseCells(*_cellProcessor);
 
+	// siteWiseForces Plugin Call
+	global_log -> debug() << "[SITEWISE FORCES] Performing siteWiseForces plugin (nonBlocking) call" << endl;
+	for (PluginBase* plugin : *global_simulation->getPluginList()) {
+		global_log -> debug() << "[SITEWISE FORCES] Plugin: " << plugin->getPluginName() << endl;
+		plugin->siteWiseForces(_moleculeContainer, _domainDecomposition, global_simulation->getSimulationStep());
+	}
 
 	// Update forces in molecules so they can be exchanged
 	const ParticleIterator begin = _moleculeContainer->iterator();

diff --git a/src/parallel/NonBlockingMPIMultiStepHandler.cpp b/src/parallel/NonBlockingMPIMultiStepHandler.cpp
@@ -91,6 +91,13 @@ void NonBlockingMPIMultiStepHandler::performComputation() {
 	_moleculeContainer->traverseNonInnermostCells(*_cellProcessor);
 	_cellProcessor->endTraversal();
 
+	// siteWiseForces Plugin Call
+	global_log -> debug() << "[SITEWISE FORCES] Performing siteWiseForces plugin (nonBlocking) call" << endl;
+	for (PluginBase* plugin : *global_simulation->getPluginList()) {
+		global_log -> debug() << "[SITEWISE FORCES] Plugin: " << plugin->getPluginName() << endl;
+		plugin->siteWiseForces(_moleculeContainer, _domainDecomposition, global_simulation->getSimulationStep());
+	}
+
 	// Update forces in molecules so they can be exchanged - new - begin
 	const ParticleIterator begin = _moleculeContainer->iterator();
 	for (ParticleIterator i = begin; i.hasNext(); i.next()){

diff --git a/src/plugins/PluginBase.h b/src/plugins/PluginBase.h
@@ -90,18 +90,26 @@ class PluginBase {
 	) {};
 
     /** @brief Method beforeForces will be called before forcefields have been applied
+     * no alterations w.r.t. Forces shall be made here
      *
-     * make pure Virtual ?
      */
 
     virtual void beforeForces(
             ParticleContainer* particleContainer, DomainDecompBase* domainDecomp,
             unsigned long simstep
     ) {};
 
+    /** @brief Method siteWiseForces will be called before forcefields have been applied
+     *  alterations to sitewise forces and fullMolecule forces can be made here
+     */
+
+    virtual void siteWiseForces(
+            ParticleContainer* particleContainer, DomainDecompBase* domainDecomp,
+            unsigned long simstep
+    ) {};
+
     /** @brief Method afterForces will be called after forcefields have been applied
-     *
-     * make pure Virtual ?
+     *  no sitewise Forces can be applied here
      */
     virtual void afterForces(
             ParticleContainer* particleContainer, DomainDecompBase* domainDecomp,

diff --git a/src/plugins/WallPotential.cpp b/src/plugins/WallPotential.cpp
@@ -315,32 +315,8 @@ void WallPotential::calcTSLJ_10_4(ParticleContainer *partContainer) {
 }
 // end method calcTSLJ_10_4(...)
 
-void WallPotential::beforeForces(ParticleContainer *particleContainer, DomainDecompBase *domainDecomp,
-                                 unsigned long simstep) {
-
-}
-
-void WallPotential::afterForces(ParticleContainer *particleContainer, DomainDecompBase *domainDecomp,
-                                unsigned long simstep) {
-    /*
-    if(simstep == 0){
-        return;
-    }
-    if(_potential == LJ9_3){
-        //global_log->debug() << "[WallPotential] LJ9_3 afterForces." << endl;
-        this->calcTSLJ_9_3(particleContainer);
-        //global_log->debug() << "[WallPotential] LJ9_3 applied." << endl;
-    }
-    else if(_potential == LJ10_4){
-        //global_log->debug() << "[WallPotential] LJ10_4 afterForces. " << endl;
-        this->calcTSLJ_10_4(particleContainer);
-        //global_log->debug() << "[WallPotential] LJ10_4 applied." << endl;
-    }
-    */
-}
-
-void WallPotential::forceStep(ParticleContainer *particleContainer, DomainDecompBase *domainDecomp,
-                              unsigned long simstep) {
+void WallPotential::siteWiseForces(ParticleContainer *particleContainer, DomainDecompBase *domainDecomp,
+                                   unsigned long simstep) {
 
     if(simstep == 0){
         return;

diff --git a/src/plugins/WallPotential.h b/src/plugins/WallPotential.h
@@ -91,24 +91,12 @@ class WallPotential  : public PluginBase{
         delete [] _uPot_10_4_3;
     };
 
-    void init(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp, Domain* domain) {
+    void init(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp, Domain* domain) override {
         global_log -> debug() << "[WallPotential] Wall enabled" << std::endl;
         _domain = domain;
     }
 
-    void readXML (XMLfileUnits& xmlconfig);
-
-    void beforeEventNewTimestep(
-            ParticleContainer* particleContainer, DomainDecompBase* domainDecomp,
-            unsigned long simstep
-    ){}
-
-    void beforeForces(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp, unsigned long simstep);
-
-    void afterForces(
-            ParticleContainer* particleContainer, DomainDecompBase* domainDecomp,
-            unsigned long simstep
-    );
+    void readXML (XMLfileUnits& xmlconfig) override;
 
     void endStep(
             ParticleContainer *particleContainer, DomainDecompBase *domainDecomp,
@@ -131,7 +119,7 @@ class WallPotential  : public PluginBase{
 
     void calcTSLJ_10_4(ParticleContainer *partContainer);
 
-    void forceStep(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp,
+    void siteWiseForces(ParticleContainer* particleContainer, DomainDecompBase* domainDecomp,
                    unsigned long simstep);
 };