From 03cbca684fce816519d5edb9d3de487737bd460c Mon Sep 17 00:00:00 2001
From: Yeongdo Park <ignis@postech.ac.kr>
Date: Fri, 2 Nov 2018 02:56:33 -0400
Subject: [PATCH] move function of T for rotational relaxation calculation to
 class Particle

---
 diffusivityModel/Ion/IonI.H           |  9 +--------
 diffusivityModel/Neutral/NeutralI.H   | 10 +---------
 diffusivityModel/Particle/Particle.H  |  2 ++
 diffusivityModel/Particle/ParticleI.H | 15 +++++++++++++++
 4 files changed, 19 insertions(+), 17 deletions(-)

diff --git a/diffusivityModel/Ion/IonI.H b/diffusivityModel/Ion/IonI.H
index f363458..2a6d23b 100644
--- a/diffusivityModel/Ion/IonI.H
+++ b/diffusivityModel/Ion/IonI.H
@@ -54,15 +54,8 @@ inline Foam::scalar Foam::Ion::Zrot(const scalar T)
     const
 {
     scalar wellDepth_ = 0.0;
-    scalar a3 = sqrt(pow3(pi));
-    scalar a1 = a3/2.0;
-    scalar a2 = sqr(pi) / 4.0 + 2.0;
 
-    scalar t1 = sqrt(wellDepth_/T);
-    scalar t2 = wellDepth_/T;
-    scalar t3 = t1 * t2;
-
-    return 1.0 + a1 * t1 + a2 * t2 + a3 * t3;
+    return Particle::Zrot() * zeta(298.0, wellDepth_) / zeta(T, wellDepth_);
 }
 
 
diff --git a/diffusivityModel/Neutral/NeutralI.H b/diffusivityModel/Neutral/NeutralI.H
index fc5187e..8858301 100644
--- a/diffusivityModel/Neutral/NeutralI.H
+++ b/diffusivityModel/Neutral/NeutralI.H
@@ -81,15 +81,7 @@ inline Foam::scalar Foam::Neutral::C6()
 inline Foam::scalar Foam::Neutral::Zrot(const scalar T)
     const
 {
-    scalar a3 = sqrt(pow3(pi));
-    scalar a1 = a3/2.0;
-    scalar a2 = sqr(pi) / 4.0 + 2.0;
-
-    scalar t1 = sqrt(wellDepth_/T);
-    scalar t2 = wellDepth_/T;
-    scalar t3 = t1 * t2;
-
-    return 1.0 + a1 * t1 + a2 * t2 + a3 * t3;
+    return Particle::Zrot() * zeta(298.0, wellDepth_) / zeta(T, wellDepth_);
 }
 
 
diff --git a/diffusivityModel/Particle/Particle.H b/diffusivityModel/Particle/Particle.H
index 057330e..1bb435a 100644
--- a/diffusivityModel/Particle/Particle.H
+++ b/diffusivityModel/Particle/Particle.H
@@ -168,6 +168,8 @@ public:
 
         inline scalar Zrot() const;
 
+        inline scalar zeta(const scalar T, const scalar wellDepth) const;
+
         // Check
 
         // Edit
diff --git a/diffusivityModel/Particle/ParticleI.H b/diffusivityModel/Particle/ParticleI.H
index fc04423..2789eb4 100644
--- a/diffusivityModel/Particle/ParticleI.H
+++ b/diffusivityModel/Particle/ParticleI.H
@@ -78,6 +78,21 @@ inline Foam::scalar Foam::Particle::Zrot()
 }
 
 
+inline Foam::scalar Foam::Particle::zeta(const scalar T, const scalar wellDepth)
+    const
+{
+    const scalar a3 = sqrt(pow3(pi));
+    const scalar a1 = a3/2.0;
+    const scalar a2 = sqr(pi) / 4.0 + 2.0;
+
+    const scalar t1 = sqrt(wellDepth/T);
+    const scalar t2 = wellDepth/T;
+    const scalar t3 = t1 * t2;
+
+    return 1.0 + a1 * t1 + a2 * t2 + a3 * t3;
+}
+
+
 // * * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * //