Commit: fc17c758f1b336fcf4b24b6a9e180e18f9e36d17 - MolDS (git)

Commit MetaInfo

• Révision: fc17c758f1b336fcf4b24b6a9e180e18f9e36d17 (tree)
• l'heure: 2013-05-29 02:03:02
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

Some methods in Am1 are inlined. #30621

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1357 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/am1/Am1.cpp
• modified: src/am1/Am1.h

Modification

--- a/src/am1/Am1.cpp
+++ b/src/am1/Am1.cpp
@@ -123,18 +123,6 @@ void Am1::SetEnableAtomTypes(){
    this->enableAtomTypes.push_back(S);
 }
 
-double Am1::GetAdditionalDiatomCoreRepulsionTerm(double k, double l, double m, double distance) const{
-   return k*exp(-l*pow(distance-m,2.0));
-}
-
-double Am1::GetAdditionalDiatomCoreRepulsionTerm1stDerivative(double k, double l, double m, double distance) const{
-   return -2.0*l*(distance-m)*k*exp(-l*pow(distance-m,2.0));
-}
-
-double Am1::GetAdditionalDiatomCoreRepulsionTerm2ndDerivative(double k, double l, double m, double distance) const{
-   return (-2.0*l + pow(2.0*l*(distance-m),2.0))*k*exp(-l*pow(distance-m,2.0));
-}
-
 double Am1::GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const{
    // MNDO term
    double mndoTerm = Mndo::GetDiatomCoreRepulsionEnergy(indexAtomA, indexAtomB);

--- a/src/am1/Am1.h
+++ b/src/am1/Am1.h
@@ -41,9 +41,15 @@ protected:
                                                       MolDS_base::CartesianType axisA1,
                                                       MolDS_base::CartesianType axisA2) const;
 private:
-   double GetAdditionalDiatomCoreRepulsionTerm(double k, double l, double m, double distance) const;
-   double GetAdditionalDiatomCoreRepulsionTerm1stDerivative(double k, double l, double m, double distance) const;
-   double GetAdditionalDiatomCoreRepulsionTerm2ndDerivative(double k, double l, double m, double distance) const;
+   inline double GetAdditionalDiatomCoreRepulsionTerm             (double k, double l, double m, double distance) const{
+      return k*exp(-l*pow(distance-m,2.0));
+   }
+   inline double GetAdditionalDiatomCoreRepulsionTerm1stDerivative(double k, double l, double m, double distance) const{
+      return -2.0*l*(distance-m)*k*exp(-l*pow(distance-m,2.0));
+   }
+   inline double GetAdditionalDiatomCoreRepulsionTerm2ndDerivative(double k, double l, double m, double distance) const{
+      return (-2.0*l + pow(2.0*l*(distance-m),2.0))*k*exp(-l*pow(distance-m,2.0));
+   }
 };
 
 }