From 23e8b9dce5efa1673f5d4b9b5ff4c65d9c884bb1 Mon Sep 17 00:00:00 2001
From: Simon Homes <homes@tu-berlin.de>
Date: Mon, 29 Jul 2024 21:15:47 +0200
Subject: [PATCH] Add type alias and pointer in arguments

---
 src/molecules/Comp2Param.cpp | 4 ++--
 src/molecules/Comp2Param.h   | 7 +++++--
 2 files changed, 7 insertions(+), 4 deletions(-)

diff --git a/src/molecules/Comp2Param.cpp b/src/molecules/Comp2Param.cpp
index 9071788f5..2030cbc17 100644
--- a/src/molecules/Comp2Param.cpp
+++ b/src/molecules/Comp2Param.cpp
@@ -8,7 +8,7 @@
 
 
 void Comp2Param::initialize(
-		const std::vector<Component>& components, std::map<int,std::map<int,MixingRuleBase*>> mixcoeff,
+		const std::vector<Component>& components, const MixRulesType & mixcoeff,
 		double epsRF, double rc, double rcLJ)
 {
 	m_numcomp = components.size();
@@ -41,7 +41,7 @@ void Comp2Param::initialize(
 		for (unsigned int compj = compi + 1; compj < m_numcomp; ++compj) {
 			ParaStrm& pstrmij = m_ssparatbl(compi, compj);
 			unsigned int ncj = components[compj].numLJcenters();
-			const auto mixingrule = mixcoeff[compi][compj];
+			const auto mixingrule = mixcoeff.at(compi).at(compj);
 			// Generic mixing functions
 			std::function<double(double, double)> mixingSigma;
 			std::function<double(double, double)> mixingEpsilon;
diff --git a/src/molecules/Comp2Param.h b/src/molecules/Comp2Param.h
index 4aca1565b..6ae2e8db4 100644
--- a/src/molecules/Comp2Param.h
+++ b/src/molecules/Comp2Param.h
@@ -14,6 +14,9 @@
  * @author Martin Bernreuther <bernreuther@hlrs.de> et al. (2010)
  */
 class Comp2Param {
+
+    using MixRulesType = std::map<int,std::map<int,MixingRuleBase*>>;
+
     public:
         /** Create a new empty parameter stream. */
         Comp2Param() : m_numcomp(0), m_ssparatbl(0,0) {}
@@ -22,7 +25,7 @@ class Comp2Param {
          * the given components and parameters.
          */
         Comp2Param(const std::vector<Component>& components,
-				   std::map<int,std::map<int,MixingRuleBase*>> mixcoeff,
+				   const MixRulesType & mixcoeff,
 				   double epsRF, double rc, double rcLJ) :
 			m_numcomp(components.size()), m_ssparatbl(m_numcomp,m_numcomp)
 		{
@@ -39,7 +42,7 @@ class Comp2Param {
          *   The order of the entries must correspond to the
          *   PotForce() function found in potforce.h reading the stream
          */
-        void initialize(const std::vector<Component>& components, std::map<int,std::map<int,MixingRuleBase*>> mixcoeff, double epsRF, double rc, double rcLJ);
+        void initialize(const std::vector<Component>& components, const MixRulesType & mixcoeff, double epsRF, double rc, double rcLJ);
 
     private:
         unsigned int m_numcomp;  /**< number of components */