Reworks ElementsIsotopes Module

Eliminates the class in favor of standalone procedures and fixes issues with upper/lower case This supports VERA Issue https://code.ornl.gov/vera/vera-dev/-/issues/5018

Reworks ElementsIsotopes Module
Eliminates the class in favor of standalone procedures and fixes issues with upper/lower case This supports VERA Issue https://code.ornl.gov/vera/vera-dev/-/issues/5018
0ecbd33b · Graham, Aaron · c606266a · 0ecbd33b · 0ecbd33b · 0ecbd33b
Commit 0ecbd33b authored Mar 04, 2022 by Graham, Aaron
--- a/src/ElementsIsotopes.f90
+++ b/src/ElementsIsotopes.f90
--- a/src/FutilityComputingEnvironment.f90
+++ b/src/FutilityComputingEnvironment.f90
@@ -444,7 +444,6 @@ ENDSUBROUTINE clearSubCompEnvs
 SUBROUTINE addExceptionHandlerSurrogates(ce)
  USE Allocs, ONLY : eAllocs
  USE EigenvalueSolverTypes, ONLY : eEigenvalueSolverType
-  USE ElementsIsotopes, ONLY : eElementsIsotopes
  USE ExpTables, ONLY : eExpTable
  USE FMU_Wrapper, ONLY : eFMU_Wrapper
  USE IAPWSWaterPropertiesModule, ONLY : eWaterProp
@@ -464,7 +463,6 @@ SUBROUTINE addExceptionHandlerSurrogates(ce)

  CALL eAllocs%addSurrogate(ce)
  CALL eEigenvalueSolverType%addSurrogate(ce)
-  CALL eElementsIsotopes%addSurrogate(ce)
  CALL eMeshTransfer%addSurrogate(ce)
  CALL eExpTable%addSurrogate(ce)
  CALL eFMU_Wrapper%addSurrogate(ce)

--- a/src/SpeciesElements.f90
+++ b/src/SpeciesElements.f90
@@ -41,9 +41,7 @@ FUNCTION SpeciesElements_getElementArray(formula) RESULT(eleArray)
  REAL(SRK) :: coeff
  CHARACTER(LEN=1) :: letter, nextLetter
  CHARACTER(LEN=2) :: element
-  TYPE(ElementsIsotopesType) :: myEI

-  CALL myEI%init()
  eleArray = 0.0

  DO i=1, LEN(formula)
@@ -72,7 +70,7 @@ FUNCTION SpeciesElements_getElementArray(formula) RESULT(eleArray)
        coeff = letter
     END IF
     ! Gets the atomic number
-     Z = myEI%getAtomicNumber(element)
+     Z = getAtomicNumber(element)
     ! Sets the coeff in the array
     eleArray(Z) = coeff
  END DO

--- a/unit_tests/testElementsIsotopes/testElementsIsotopes.f90
+++ b/unit_tests/testElementsIsotopes/testElementsIsotopes.f90
@@ -11,15 +11,13 @@ PROGRAM testElementsIsotopes
 USE ISO_FORTRAN_ENV
 USE UnitTest
 USE IntrType
+USE Strings
 USE ElementsIsotopes

 IMPLICIT NONE

-TYPE(ElementsIsotopesType) :: myEI
-
 CREATE_TEST("ElementsIsotopes")

-REGISTER_SUBTEST('Initialize',testInit)
 REGISTER_SUBTEST('isValidIsoName',testIsValidIsoName)
 REGISTER_SUBTEST('isValidElemName',testIsValidElemName)
 REGISTER_SUBTEST('getZAID',testGetZAID)
@@ -28,7 +26,6 @@ REGISTER_SUBTEST('getElementName',testGetElementName)
 REGISTER_SUBTEST('getAtomicNumber',testGetAtomicNumber)
 REGISTER_SUBTEST('getMassNumber',testGetMassNumber)
 REGISTER_SUBTEST('isMetastable',testisMetastable)
-REGISTER_SUBTEST('Clear',testClear)

 REGISTER_SUBTEST('getDecayType_ZAID',testGetDecayType_ZAID)

@@ -79,104 +76,90 @@ SUBROUTINE testGetDecayType_ZAID()
 ENDSUBROUTINE testGetDecayType_ZAID
 !
 !-------------------------------------------------------------------------------
-SUBROUTINE testInit()
-
-  CALL myEI%init()
-  ASSERT(myEI%isInit,'isInit')
-ENDSUBROUTINE testInit
-!
-!-------------------------------------------------------------------------------
-SUBROUTINE testClear()
-
-  CALL myEI%clear()
-  ASSERT(.NOT. myEI%isInit,'isInit')
-ENDSUBROUTINE testClear
-!
-!-------------------------------------------------------------------------------
 SUBROUTINE testIsValidIsoName()
-  ASSERT(myEI%isValidIsoName('H-2'),'H-2')
-  ASSERT(myEI%isValidIsoName(' H-2'),' H-2')
-  ASSERT(myEI%isValidIsoName('AG-110m'),'AG-110m')
-  ASSERT(myEI%isValidIsoName('f-18m'),'f-18m')
-  ASSERT(myEI%isValidIsoName(' f-18m'),' f-18m')
-  ASSERT(myEI%isValidIsoName('B-NAT'),'B-NAT')
-  ASSERT(.NOT. myEI%isValidIsoName('BadName'),'Bad Name')
-  ASSERT(.NOT. myEI%isValidIsoName('H2'),'Missing Hyphen')
-  ASSERT(.NOT. myEI%isValidIsoName('-H2'),'Wrong Hyphen')
-  ASSERT(.NOT. myEI%isValidIsoName('ZZ-42'),'Bad Element')
-  ASSERT(.NOT. myEI%isValidIsoName('B-EN'),'Bad Mass Number')
+  ASSERT(isValidIsoName('H-2'),'H-2')
+  ASSERT(isValidIsoName(' H-2'),' H-2')
+  ASSERT(isValidIsoName('AG-110m'),'AG-110m')
+  ASSERT(isValidIsoName('f-18m'),'f-18m')
+  ASSERT(isValidIsoName(' f-18m'),' f-18m')
+  ASSERT(isValidIsoName('B-NAT'),'B-NAT')
+  ASSERT(.NOT. isValidIsoName('BadName'),'Bad Name')
+  ASSERT(.NOT. isValidIsoName('H2'),'Missing Hyphen')
+  ASSERT(.NOT. isValidIsoName('-H2'),'Wrong Hyphen')
+  ASSERT(.NOT. isValidIsoName('ZZ-42'),'Bad Element')
+  ASSERT(.NOT. isValidIsoName('B-EN'),'Bad Mass Number')
 ENDSUBROUTINE testIsValidIsoName
 !
 !-------------------------------------------------------------------------------
 SUBROUTINE testIsValidElemName()
-  ASSERT(myEI%isValidElemName('H'),'H')
-  ASSERT(myEI%isValidElemName(' H'),' H')
-  ASSERT(myEI%isValidElemName(' H '),' H ')
-  ASSERT(myEI%isValidElemName('H '),'H ')
-  ASSERT(myEI%isValidElemName('He'),'He')
-  ASSERT(myEI%isValidElemName(' He'),' He')
-  ASSERT(myEI%isValidElemName(' He '),' He ')
-  ASSERT(myEI%isValidElemName('He '),'He ')
-  ASSERT(.NOT.myEI%isValidElemName('Z'),'Bad Name')
-  ASSERT(.NOT.myEI%isValidElemName('Z-12'),'Isotope, not element')
+  ASSERT(isValidElemName('H'),'H')
+  ASSERT(isValidElemName(' H'),' H')
+  ASSERT(isValidElemName(' H '),' H ')
+  ASSERT(isValidElemName('H '),'H ')
+  ASSERT(isValidElemName('He'),'He')
+  ASSERT(isValidElemName(' He'),' He')
+  ASSERT(isValidElemName(' He '),' He ')
+  ASSERT(isValidElemName('He '),'He ')
+  ASSERT(.NOT.isValidElemName('Z'),'Bad Name')
+  ASSERT(.NOT.isValidElemName('Z-12'),'Isotope, not element')
 ENDSUBROUTINE testIsValidElemName
 !
 !-------------------------------------------------------------------------------
 SUBROUTINE testGetZAID()
-  ASSERT_EQ(myEI%getZAID('H-2'),1002,'H-2')
-  ASSERT_EQ(myEI%getZAID(' H-2'),1002,' H-2')
-  ASSERT_EQ(myEI%getZAID('AG-110m'),47110,'AG-110m')
-  ASSERT_EQ(myEI%getZAID('f-18m'),9018,'f-18m')
-  ASSERT_EQ(myEI%getZAID(' f-18m'),9018,' f-18m')
-  ASSERT_EQ(myEI%getZAID('B-NAT'),5000,'B-NAT')
+  ASSERT_EQ(getZAID('H-2'),1002,'H-2')
+  ASSERT_EQ(getZAID(' H-2'),1002,' H-2')
+  ASSERT_EQ(getZAID('AG-110m'),47110,'AG-110m')
+  ASSERT_EQ(getZAID('f-18m'),9018,'f-18m')
+  ASSERT_EQ(getZAID(' f-18m'),9018,' f-18m')
+  ASSERT_EQ(getZAID('B-NAT'),5000,'B-NAT')
 ENDSUBROUTINE testGetZAID
 !
 !-------------------------------------------------------------------------------
 SUBROUTINE testGetIsotopeName()
-  ASSERT_EQ(myEI%getIsoName(1002),'H-2','1002')
-  ASSERT_EQ(myEI%getIsoName(47710),'AG-710','47710')
-  ASSERT_EQ(myEI%getIsoName(5000),'B-NAT','5000')
+  ASSERT_EQ(getIsoName(1002),'H-2','1002')
+  ASSERT_EQ(getIsoName(47710),'Ag-710','47710')
+  ASSERT_EQ(getIsoName(5000),'B-NAT','5000')
 ENDSUBROUTINE testGetIsotopeName
 !
 !-------------------------------------------------------------------------------
 SUBROUTINE testGetElementName()
-  ASSERT_EQ(myEI%getElementName(1002),'H','1002')
-  ASSERT_EQ(myEI%getElementName(47710),'AG','47710')
+  ASSERT_EQ(getElementName(1002),'H','1002')
+  ASSERT_EQ(getElementName(47710),'Ag','47710')

-  ASSERT_EQ(myEI%getElementName(1),'H','1')
-  ASSERT_EQ(myEI%getElementName(47),'AG','47')
+  ASSERT_EQ(getElementName(1),'H','1')
+  ASSERT_EQ(getElementName(47),'Ag','47')

-  ASSERT_EQ(myEI%getElementName('U-235'),'U','U-235')
-  ASSERT_EQ(myEI%getElementName('xe-135m'),'XE','xe-135m')
+  ASSERT_EQ(getElementName('U-235'),'U','U-235')
+  ASSERT_EQ(getElementName('xe-135m'),'Xe','xe-135m')
 ENDSUBROUTINE testGetElementName
 !
 !-------------------------------------------------------------------------------
 SUBROUTINE testGetAtomicNumber()
-  ASSERT_EQ(myEI%getAtomicNumber(1002),1,'1002')
-  ASSERT_EQ(myEI%getAtomicNumber(47710),47,'47710')
+  ASSERT_EQ(getAtomicNumber(1002),1,'1002')
+  ASSERT_EQ(getAtomicNumber(47710),47,'47710')

-  ASSERT_EQ(myEI%getAtomicNumber('U  '),92,'U')
-  ASSERT_EQ(myEI%getAtomicNumber('pu'),94,'pu')
+  ASSERT_EQ(getAtomicNumber('U  '),92,'U')
+  ASSERT_EQ(getAtomicNumber('pu'),94,'pu')

-  ASSERT_EQ(myEI%getAtomicNumber('U-235'),92,'U-235')
-  ASSERT_EQ(myEI%getAtomicNumber('F-18m'),9,'F-18m')
+  ASSERT_EQ(getAtomicNumber('U-235'),92,'U-235')
+  ASSERT_EQ(getAtomicNumber('F-18m'),9,'F-18m')
 ENDSUBROUTINE testGetAtomicNumber
 !
 !-------------------------------------------------------------------------------
 SUBROUTINE testGetMassNumber()
-  ASSERT_EQ(myEI%getMassNumber(1002),2,'1002')
-  ASSERT_EQ(myEI%getMassNumber(47710),710,'47710')
+  ASSERT_EQ(getMassNumber(1002),2,'1002')
+  ASSERT_EQ(getMassNumber(47710),710,'47710')

-  ASSERT_EQ(myEI%getMassNumber('U-235'),235,'U-235')
-  ASSERT_EQ(myEI%getMassNumber('F-18m'),18,'F-18m')
+  ASSERT_EQ(getMassNumber('U-235'),235,'U-235')
+  ASSERT_EQ(getMassNumber('F-18m'),18,'F-18m')
 ENDSUBROUTINE testGetMassNumber
 !
 !-------------------------------------------------------------------------------
 SUBROUTINE testisMetastable()
-  ASSERT(.NOT. myEI%isMetastable('U-235'),'U-235')
-  ASSERT(myEI%isMetastable('Am-242m'),'Am-242m')
-  ASSERT(myEI%isMetastable('Am-242M'),'Am-242M')
-  ASSERT(myEI%isMetastable('f-18m'),'f-18m')
+  ASSERT(.NOT. isMetastable('U-235'),'U-235')
+  ASSERT(isMetastable('Am-242m'),'Am-242m')
+  ASSERT(isMetastable('Am-242M'),'Am-242M')
+  ASSERT(isMetastable('f-18m'),'f-18m')
 ENDSUBROUTINE testisMetastable
 !
 ENDPROGRAM testElementsIsotopes
--- a/unit_tests/testSpeciesElements/testSpeciesElements.f90
+++ b/unit_tests/testSpeciesElements/testSpeciesElements.f90
@@ -16,8 +16,6 @@ USE ElementsIsotopes

 IMPLICIT NONE

-TYPE(ElementsIsotopesType) :: myEI
-
 CREATE_TEST("SpeciesElements")

 REGISTER_SUBTEST('Test Species to Element array',testSpeciesElementsBase)
@@ -33,38 +31,36 @@ SUBROUTINE testSpeciesElementsBase()
  TYPE(StringType) :: testWord
  REAL(SRK), DIMENSION(1:119) :: testArray

-  CALL myEI%init()
-
  ! Test H2O
  testWord = 'H2O'
  testArray = SpeciesElements_getElementArray(testWord)
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('H')),2.0,'H2')
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('O')),1.0,'O')
+  ASSERT_EQ(testArray(getAtomicNumber('H')),2.0,'H2')
+  ASSERT_EQ(testArray(getAtomicNumber('O')),1.0,'O')

  ! Test C2H6O
  testWord = 'C2H6O'
  testArray = SpeciesElements_getElementArray(testWord)
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('C')),2.0,'C2')
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('H')),6.0,'H6')
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('O')),1.0,'O')
+  ASSERT_EQ(testArray(getAtomicNumber('C')),2.0,'C2')
+  ASSERT_EQ(testArray(getAtomicNumber('H')),6.0,'H6')
+  ASSERT_EQ(testArray(getAtomicNumber('O')),1.0,'O')

  ! Test UF4
  testWord = 'UF4'
  testArray = SpeciesElements_getElementArray(testWord)
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('U')),1.0,'U')
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('F')),4.0,'F4')
+  ASSERT_EQ(testArray(getAtomicNumber('U')),1.0,'U')
+  ASSERT_EQ(testArray(getAtomicNumber('F')),4.0,'F4')

  ! Test NaCl
  testWord = 'NaCl'
  testArray = SpeciesElements_getElementArray(testWord)
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('Na')),1.0,'Na')
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('Cl')),1.0,'Cl')
+  ASSERT_EQ(testArray(getAtomicNumber('Na')),1.0,'Na')
+  ASSERT_EQ(testArray(getAtomicNumber('Cl')),1.0,'Cl')

  ! Test PuO2
  testWord = 'PuO2'
  testArray = SpeciesElements_getElementArray(testWord)
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('Pu')),1.0,'Pu')
-  ASSERT_EQ(testArray(myEI%getAtomicNumber('O')),2.0,'O2')
+  ASSERT_EQ(testArray(getAtomicNumber('Pu')),1.0,'Pu')
+  ASSERT_EQ(testArray(getAtomicNumber('O')),2.0,'O2')

 ENDSUBROUTINE testSpeciesElementsBase
 !