From 55da0b2931a259aaf53e6f78d0077b4e4fa1fd0e Mon Sep 17 00:00:00 2001
From: Sebastian Schunert <sebastian.schunert@inl.gov>
Date: Thu, 9 Aug 2018 10:37:08 -0600
Subject: [PATCH] mass number matching (#300)

---
 include/userobjects/PKAGeneratorBase.h |  3 +++
 src/userobjects/PKAGeneratorBase.C     | 27 +++++++++++++++++---------
 2 files changed, 21 insertions(+), 9 deletions(-)

diff --git a/include/userobjects/PKAGeneratorBase.h b/include/userobjects/PKAGeneratorBase.h
index f1e156a0..5a2885a2 100644
--- a/include/userobjects/PKAGeneratorBase.h
+++ b/include/userobjects/PKAGeneratorBase.h
@@ -58,6 +58,9 @@ class PKAGeneratorBase : public DiscreteElementUserObject
              const std::vector<Real> & rasterizer_m,
              Real Z,
              Real m) const;
+
+  /// tolerance for mass number matching during tagging
+  const Real _mass_number_tolerance;
 };
 
 #endif // PKAGENERATORBASE_H
diff --git a/src/userobjects/PKAGeneratorBase.C b/src/userobjects/PKAGeneratorBase.C
index 0841e27d..9ee46860 100644
--- a/src/userobjects/PKAGeneratorBase.C
+++ b/src/userobjects/PKAGeneratorBase.C
@@ -10,16 +10,22 @@
 #include "MagpieUtils.h"
 #include <algorithm>
 
-template<>
-InputParameters validParams<PKAGeneratorBase>()
+template <>
+InputParameters
+validParams<PKAGeneratorBase>()
 {
   InputParameters params = validParams<DiscreteElementUserObject>();
-  params.addClassDescription("PKA generator user object base class.\n Takes pdf and samples PKAs due to various interactions.");
+  params.addParam<Real>("mass_number_tolerance",
+                        0.5,
+                        "Tolerance for matching mass numbers of recoils with rasterizer isotopes.");
+  params.addClassDescription("PKA generator user object base class.\n Takes pdf and samples PKAs "
+                             "due to various interactions.");
   return params;
 }
 
-PKAGeneratorBase::PKAGeneratorBase(const InputParameters & parameters) :
-    DiscreteElementUserObject(parameters)
+PKAGeneratorBase::PKAGeneratorBase(const InputParameters & parameters)
+  : DiscreteElementUserObject(parameters),
+    _mass_number_tolerance(getParam<Real>("mass_number_tolerance"))
 {
   setRandomResetFrequency(EXEC_TIMESTEP_END);
 }
@@ -31,10 +37,13 @@ PKAGeneratorBase::setPosition(MyTRIM_NS::IonBase & ion) const
 }
 
 int
-PKAGeneratorBase::ionTag(const std::vector<Real> & rasterizer_Z, const std::vector<Real> & rasterizer_m, Real Z, Real m) const
+PKAGeneratorBase::ionTag(const std::vector<Real> & rasterizer_Z,
+                         const std::vector<Real> & rasterizer_m,
+                         Real Z,
+                         Real m) const
 {
-  // this function relies on the exact representation of whole numbers in IEEE floating point numbers
-  // up to a reasonable upper limit [Z < m < 300]
+  // this function relies on the exact representation of whole numbers in IEEE floating point
+  // numbers up to a reasonable upper limit [Z < m < 300]
   unsigned int count = std::count(rasterizer_Z.begin(), rasterizer_Z.end(), Z);
   if (count == 1)
   {
@@ -45,7 +54,7 @@ PKAGeneratorBase::ionTag(const std::vector<Real> & rasterizer_Z, const std::vect
   }
   else if (count > 1)
     for (unsigned int j = 0; j < rasterizer_Z.size(); ++j)
-      if (rasterizer_Z[j] == Z && rasterizer_m[j] == m)
+      if (rasterizer_Z[j] == Z && std::abs(rasterizer_m[j] - m) < _mass_number_tolerance)
         return j;
   return -1;
 }