From c4103f5fc7e70b839effb82ef3b0a29da23f762f Mon Sep 17 00:00:00 2001
From: Simon Homes <homes@tu-berlin.de>
Date: Tue, 30 Jul 2024 10:01:47 +0200
Subject: [PATCH] Use shared ptr instead of raw pointers

---
 src/ensemble/EnsembleBase.cpp | 17 ++++++-----------
 src/ensemble/EnsembleBase.h   |  5 +++--
 src/io/ASCIIReader.cpp        |  3 ++-
 src/molecules/Comp2Param.h    |  3 ++-
 4 files changed, 13 insertions(+), 15 deletions(-)

diff --git a/src/ensemble/EnsembleBase.cpp b/src/ensemble/EnsembleBase.cpp
index 5aada10e51..c4d52ab334 100644
--- a/src/ensemble/EnsembleBase.cpp
+++ b/src/ensemble/EnsembleBase.cpp
@@ -15,11 +15,6 @@
 Ensemble::~Ensemble() {
 	delete _domain;
 	_domain = nullptr;
-	for(auto const &cid1 : _mixingrules) {
-		for(auto const &cid2 : cid1.second) {
-			delete(cid2.second);
-	}
-}
 }
 
 void Ensemble::readXML(XMLfileUnits& xmlconfig) {
@@ -54,13 +49,13 @@ void Ensemble::readXML(XMLfileUnits& xmlconfig) {
 	for(mixingruletIter = query.begin(); mixingruletIter; mixingruletIter++) {
 		xmlconfig.changecurrentnode(mixingruletIter);
 		// MixingRuleBase* mixingrule = nullptr;
-		std::unique_ptr<MixingRuleBase> mixingrule;
+		std::shared_ptr<MixingRuleBase> mixingrule;
 		std::string mixingruletype;
 
 		xmlconfig.getNodeValue("@type", mixingruletype);
 		Log::global_log->info() << "Mixing rule type: " << mixingruletype << std::endl;
 		if ("LB" == mixingruletype) {
-			mixingrule = std::make_unique<LorentzBerthelotMixingRule>();
+			mixingrule = std::make_shared<LorentzBerthelotMixingRule>();
 
 		} else {
 			Log::global_log->error() << "Unknown mixing rule " << mixingruletype << std::endl;
@@ -77,17 +72,17 @@ void Ensemble::readXML(XMLfileUnits& xmlconfig) {
 									 << numComponents << ")" << std::endl;
 			Simulation::exit(1);
 		}
-		_mixingrules[cid1][cid2] = mixingrule.get();
+		_mixingrules[cid1][cid2] = mixingrule;
 	}
 	// Use xi=eta=1.0 as default if no rule was specified
 	for (int cidi = 0; cidi < numComponents; ++cidi) {
 		for (int cidj = cidi+1; cidj < numComponents; ++cidj) {  // cidj is always larger than cidi
 			if (_mixingrules[cidi].count(cidj) == 0) {
 				// Only LorentzBerthelot is supported until now
-				std::unique_ptr<LorentzBerthelotMixingRule> mixingrule = std::make_unique<LorentzBerthelotMixingRule>();
+				std::shared_ptr<LorentzBerthelotMixingRule> mixingrule = std::make_shared<LorentzBerthelotMixingRule>();
 				mixingrule->setCid1(cidi);
 				mixingrule->setCid2(cidj);
-				_mixingrules[cidi][cidj] = mixingrule.get();
+				_mixingrules[cidi][cidj] = mixingrule;
 				Log::global_log->warning() << "Mixing coefficients for components "
 										   << mixingrule->getCid1()+1 << " + " << mixingrule->getCid2()+1  // +1 due to internal cid
 										   << " set to default (LB with xi=eta=1.0)" << std::endl;
@@ -113,7 +108,7 @@ void Ensemble::setComponentLookUpIDs() {
 	}
 }
 
-void Ensemble::setMixingrule(MixingRuleBase* mixingrule) {
+void Ensemble::setMixingrule(std::shared_ptr<MixingRuleBase> mixingrule) {
 	const int cid1 = mixingrule->getCid1();
 	const int cid2 = mixingrule->getCid2();
 	// Check if cids are valid
diff --git a/src/ensemble/EnsembleBase.h b/src/ensemble/EnsembleBase.h
index 53aad90b0f..e3daf551d5 100644
--- a/src/ensemble/EnsembleBase.h
+++ b/src/ensemble/EnsembleBase.h
@@ -5,6 +5,7 @@
 #include <string>
 #include <vector>
 #include <map>
+#include <memory>
 
 #include "DomainBase.h"
 #include "molecules/MoleculeForwardDeclaration.h"
@@ -123,7 +124,7 @@ class Ensemble {
 	auto & getMixingrules() { return _mixingrules; }
 
 	// Set one mixing rule
-	void setMixingrule(MixingRuleBase* mixingrule);
+	void setMixingrule(std::shared_ptr<MixingRuleBase> mixingrule);
 
 protected:
 
@@ -132,7 +133,7 @@ class Ensemble {
 	std::map<std::string, int> _componentnamesToIds;
 	// The mixing rules (xi,eta) can be accessed by _mixingrules[cid1][cid2]
 	// Note that cid1 < cid2 and that cid is in internal format, i.e. starts with 0
-	std::map<int, std::map<int, MixingRuleBase*>> _mixingrules;
+	std::map<int, std::map<int, std::shared_ptr<MixingRuleBase>>> _mixingrules;
 	DomainBase* _domain;
 	Type _type = undefined;
 
diff --git a/src/io/ASCIIReader.cpp b/src/io/ASCIIReader.cpp
index daa32f8e2a..81752bfc52 100644
--- a/src/io/ASCIIReader.cpp
+++ b/src/io/ASCIIReader.cpp
@@ -6,6 +6,7 @@
 
 #include <climits>
 #include <string>
+#include <memory>
 
 #include "Domain.h"
 #include "ensemble/BoxDomain.h"
@@ -219,7 +220,7 @@ void ASCIIReader::readPhaseSpaceHeader(Domain* domain, double timestep) {
 											 << " : xi=" << xi << " eta=" << eta << std::endl;
 #endif
 					// Only LB mixing rule is supported for now
-					LorentzBerthelotMixingRule* mixingrule = new LorentzBerthelotMixingRule();
+					std::shared_ptr<LorentzBerthelotMixingRule> mixingrule = std::make_shared<LorentzBerthelotMixingRule>();
 					mixingrule->setCid1(cidi);
 					mixingrule->setCid2(cidj);
 					mixingrule->setEta(eta);
diff --git a/src/molecules/Comp2Param.h b/src/molecules/Comp2Param.h
index 6ae2e8db4b..43ed9857f9 100644
--- a/src/molecules/Comp2Param.h
+++ b/src/molecules/Comp2Param.h
@@ -2,6 +2,7 @@
 #define COMP2PARAM_H_
 
 #include <vector>
+#include <memory>
 
 #include "molecules/Component.h"
 #include "molecules/Array2D.h"
@@ -15,7 +16,7 @@
  */
 class Comp2Param {
 
-    using MixRulesType = std::map<int,std::map<int,MixingRuleBase*>>;
+    using MixRulesType = std::map<int,std::map<int,std::shared_ptr<MixingRuleBase>>>;
 
     public:
         /** Create a new empty parameter stream. */