Merge pull request #127 from njoy/fix/acer-iza

Fix/acer iza
njoy · Oct 31, 2019 · e40a0d0 · e40a0d0
2 parents e778142 + 8a21b38
commit e40a0d0
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diff --git a/docs/testDescription.md b/docs/testDescription.md
@@ -252,3 +252,9 @@ title: NJOY2016 Test Descriptions
 
   This test is added following issues in processing photoatomic data in `ACER` (see issues [\#91](https://github.com/njoy/NJOY2016/issues/91) and  [\#135](https://github.com/njoy/NJOY2016/issues/135)). The problems were caused by truncation to 7 significant digits (knowing that the ENDF/B-VIII.0 files often go to 9 significant digits) and array sizes that were too small for the current data. This test was added to detect this problem in the future.
 
+## Test Problem 49
+
+[[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/49/input)]
+
+  This test is added following the change in how additional za values are handled in `ACER`. Previously, only 3 were allowed even though thermal scattering ACE file sometimes need more of them (e.g. Zr in ZrH). The user can now specify up to 16 values (the actual number of za values that the ACE file can store). The changes were made to be backwards compatible (test 25 ensures this).
+
diff --git a/src/acer.f90 b/src/acer.f90
@@ -175,9 +175,8 @@ subroutine acer
    !    tempd    temperature desired (kelvin) (default=300)
    !    tname    thermal zaid name ( 6 char max, def=za)
    ! card 8a
-   !    iza01    moderator component za value
-   !    iza02    moderator component za value (def=0)
-   !    iza03    moderator component za value (def=0)
+   !    iza      moderator component za values (up to a maximum of 16 values,
+   !             must be terminated by /)
    ! card 9
    !    mti      mt for thermal incoherent data
    !    nbint    number of bins for incoherent scattering
@@ -234,7 +233,7 @@ subroutine acer
 
    ! internals
    integer::nendf,npend,ngend,nace,ndir
-   integer::iopt,iprint,itype,nxtra
+   integer::iopt,iprint,itype,nxtra,nza
    integer::matd
    real(kr)::tempd
    integer::newfor,iopp,ismooth
@@ -245,7 +244,6 @@ subroutine acer
    integer::izn(16)
    real(kr)::awn(16)
    character(6)::tname,tscr
-   integer::iza01,iza02,iza03
    integer::mti,nbint,mte,ielas,nmix,iwt
    real(kr)::emax
    real(kr)::time,zaid
@@ -360,24 +358,41 @@ subroutine acer
    else if (iopt.eq.2) then
       tempd=300
       tscr=' '
+      nza=16
       read(nsysi,*) matd,tempd,tscr
       nch=0
       do i=1,6
          if (tscr(i:i).ne.' ') nch=i
       enddo
       tname='      '
       if (nch.gt.0) tname(7-nch:6)=tscr(1:nch)
-      iza02=0
-      iza03=0
-      read(nsysi,*) iza01,iza02,iza03
+      do i=1,nza
+         izn(i)=0
+      enddo
+      read(nsysi,*) (izn(i),i=1,nza)
+      do i=nza,1,-1
+         if (izn(i).ne.zero) then
+            nza=i
+            exit
+         endif
+      enddo
       write(nsyso,'(&
         &'' mat to be processed .................. '',i10/&
         &'' temperature .......................... '',1p,e10.3/&
         &'' thermal name ......................... '',4x,a6/&
-        &'' iza01 ................................ '',i10/&
-        &'' iza02 ................................ '',i10/&
-        &'' iza03 ................................ '',i10)')&
-        matd,tempd,tname,iza01,iza02,iza03
+        &'' number moderator component za values . '',i10)')&
+        matd,tempd,tname,nza
+      write(nsyso,'(&
+        &'' iza   ................................ '',i10/&
+        &(40x,i10))') (izn(i),i=1,nza)
+      if (nza.eq.zero) then
+         call error('acer','at least one za value must be given.',' ')
+      endif
+      do i=1,nza
+         if (izn(i).le.zero) then
+            call error('acer','found invalid za numbers in izn.',' ')
+         endif
+      enddo
       mti=0
       nbint=0
       mte=0
@@ -426,7 +441,6 @@ subroutine acer
    !--prepare thermal ace data
    else if (iopt.eq.2) then
       call acesix(npend,nace,ndir,matd,tempd,tname,suff,hk,izn,awn,&
-        iza01,iza02,iza03,&
         mti,nbint,mte,ielas,nmix,emax,iwt,iprint,mcnpx)
 
    !--prepare dosimetry data
@@ -504,4 +518,3 @@ subroutine acer
    end subroutine acer
 
 end module acem
-
diff --git a/src/aceth.f90 b/src/aceth.f90
@@ -31,7 +31,7 @@ module aceth
 contains
 
    subroutine acesix(nin,nace,ndir,matd,tempd,tname,suff,&
-     hk,izn,awn,iza01,iza02,iza03,&
+     hk,izn,awn,&
      mti,nbin,mte,ielas,nmix,emax,iwt,iprint,mcnpx)
    !-------------------------------------------------------------------
    ! Convert thermal matrices in njoy MF6 format to various ACE
@@ -41,7 +41,7 @@ subroutine acesix(nin,nace,ndir,matd,tempd,tname,suff,&
    use util ! provides openz,repoz,mess,error,closz
    use endf ! provides endf routines and variables
    ! externals
-   integer::nin,nace,ndir,matd,iza01,iza02,iza03
+   integer::nin,nace,ndir,matd
    integer::mti,nbin,mte,ielas,nmix,iwt,iprint,mcnpx
    real(kr)::tempd,suff,emax
    integer::izn(16)
@@ -513,7 +513,7 @@ subroutine acesix(nin,nace,ndir,matd,tempd,tname,suff,&
   290 continue
 
    !--write ace format thermal tape
-   call thrlod(nout,matd,tempd,tname,suff,izn,iza01,iza02,iza03,&
+   call thrlod(nout,matd,tempd,tname,suff,izn,&
      nbin,nang,nmix,iwt,mcnpx)
    if (iprint.gt.0) call thrprt(hk)
    itype=1
@@ -634,7 +634,7 @@ subroutine thrfix(itype,nin,nout,ndir,iprint,nplot,mcnpx,suff,&
    return
    end subroutine thrfix
 
-   subroutine thrlod(nin,matd,tempd,tname,suff,izn,iza01,iza02,iza03,&
+   subroutine thrlod(nin,matd,tempd,tname,suff,izn,&
      nbini,nang,nmix,iwt,mcnpx)
    !-------------------------------------------------------------------
    ! write a thermal output tape in ace format.
@@ -643,7 +643,7 @@ subroutine thrlod(nin,matd,tempd,tname,suff,izn,iza01,iza02,iza03,&
    use util ! provides date,repoz
    use mainio ! provides nsyso
    ! externals
-   integer::nin,matd,iza01,iza02,iza03,nbini,nang,nmix,iwt,mcnpx
+   integer::nin,matd,nbini,nang,nmix,iwt,mcnpx
    real(kr)::tempd,suff
    integer::izn(16)
    character(6)::tname
@@ -666,9 +666,6 @@ subroutine thrlod(nin,matd,tempd,tname,suff,izn,iza01,iza02,iza03,&
    endif
    call dater(hdt)
    hd='  '//hdt
-   izn(1)=iza01
-   izn(2)=iza02
-   izn(3)=iza03
    ncl=0
    idpni=3
    ifeng=0

diff --git a/src/vers.f90 b/src/vers.f90
@@ -3,7 +3,7 @@ module version
    ! These values are updated during the NJOY revision-control process.
    implicit none
    private
-   character(8),public::vers='2016.50'
-   character(8),public::vday='29Oct19'
+   character(8),public::vers='2016.51'
+   character(8),public::vday='01Nov19'
 end module version
 
diff --git a/tests/49/CMakeLists.txt b/tests/49/CMakeLists.txt
@@ -0,0 +1,14 @@
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/input"
+               "${CMAKE_CURRENT_BINARY_DIR}/input" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape71"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape71" COPYONLY )
+
+configure_file("${RESOURCES}/n-040_Zr_090-ENDF8.0.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape20" COPYONLY )
+configure_file("${RESOURCES}/tsl-ZrinZrH-ENDF8.0.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape30" COPYONLY )
+
+add_test( NAME "Test49"
+          COMMAND ${PYTHON_EXECUTABLE} "../execute.py"
+          WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}" )
diff --git a/tests/49/input b/tests/49/input
@@ -0,0 +1,33 @@
+moder
+    20 -21
+moder
+    30 -31
+reconr
+    -21 -22
+    'pendf tape for ENDF/B-VIII 40-Zr-90'/
+    4025 0 0/
+    .001/
+    0/
+broadr
+    -21 -22 -23
+    4025 1/
+    .001/
+    296 /
+    0/
+heatr
+    -21 -23 -24/
+    4025 4/
+    302 402 443 444 /
+thermr
+    30 -24 -25
+    58 4025 20 1 2 0 0 1 227 1 /
+    296 /
+    .001 1.00022/
+acer
+   -31 -25 0 71 61
+    2 0 1 .80/
+    'Zr in ZrH at 296k ' /
+    4025 296 'zrzrh' /
+    40090 40091 40092 40094 40096 /
+    227 80 228 0 1 1.00022 2/
+stop