From cd1565c1447f5fe3c11325a8b131f50b44d39fff Mon Sep 17 00:00:00 2001
From: Wiarda <wiardada@ornl.gov>
Date: Thu, 19 Aug 2021 17:27:26 -0400
Subject: [PATCH] Add some changes to GridList, DerivativeList to allow
accelerated access Add a reserve function to the GridData class so that we
can resize the vector more easily
---
sammy/src/avg/mavg0.f | 5 +-
sammy/src/clq/mclq0.f | 4 +-
sammy/src/cro/mcro0.f | 2 +-
sammy/src/dat/mdat0.f90 | 13 ++
sammy/src/dat/mdat3.f90 | 1 +
sammy/src/dop/mdop0.f90 | 3 +-
sammy/src/dop/mdop1.f90 | 2 +
sammy/src/dop/mdop2.f90 | 3 +
sammy/src/int/mint1.f | 6 +
sammy/src/ipq/FillFitData_m.f90 | 3 +-
sammy/src/mlb/mmlb0.f | 4 +-
sammy/src/mxw/mmxw5.f | 1 +
sammy/src/ntg/mntg4.f | 2 +
sammy/src/ntg/mntg5.f | 10 +-
sammy/src/ntg/mntg6.f | 18 +-
sammy/src/rec/mrec5.f | 2 +
sammy/src/rec/mrec8.f90 | 1 +
sammy/src/rpt/mrpt.f | 1 +
sammy/src/salmon/DerivativeList.cpp | 179 +++++++++++++++---
sammy/src/salmon/DerivativeList.h | 90 ++++++++-
sammy/src/salmon/GridData.cpp | 61 +++++-
sammy/src/salmon/GridData.h | 62 +++++-
.../cix/DerivativeListHolder.cpp2f.xml | 20 +-
.../salmon/interface/cix/GridData.cpp2f.xml | 10 +-
.../cpp/DerivativeListHolderInterface.cpp | 22 ++-
.../cpp/DerivativeListHolderInterface.h | 6 +-
.../interface/cpp/GridDataInterface.cpp | 12 +-
.../salmon/interface/cpp/GridDataInterface.h | 4 +-
.../fortran/DerivativeListHolder_I.f90 | 30 ++-
.../fortran/DerivativeListHolder_M.f90 | 54 ++++++
.../salmon/interface/fortran/GridData_I.f90 | 14 +-
.../salmon/interface/fortran/GridData_M.f90 | 16 +-
sammy/src/salmon/tests/DerivativeListTest.cpp | 154 ++++++++++++++-
sammy/src/salmon/tests/GridDataTest.cpp | 82 ++++++++
sammy/src/smc/msmc0.f | 6 +-
sammy/src/ssm/mssm18.f90 | 2 +
sammy/src/the/DerivativeHandler.cpp | 97 ++++++++--
sammy/src/the/DerivativeHandler.h | 15 +-
.../interface/cix/DerivativeHandler.cpp2f.xml | 7 +
.../cpp/DerivativeHandlerInterface.cpp | 19 +-
.../cpp/DerivativeHandlerInterface.h | 9 +-
.../interface/fortran/DerivativeHandler_I.f90 | 14 +-
.../interface/fortran/DerivativeHandler_M.f90 | 37 +++-
sammy/src/xct/mxct02.f90 | 4 +-
44 files changed, 990 insertions(+), 117 deletions(-)
diff --git a/sammy/src/avg/mavg0.f b/sammy/src/avg/mavg0.f
index 69a346acc..e5ee6449e 100755
--- a/sammy/src/avg/mavg0.f
+++ b/sammy/src/avg/mavg0.f
@@ -14,7 +14,7 @@ C
use oopsch_common_m, only : Nowwww, Segmen
use AllocateFunctions_m, only : allocate_real_data,
* allocate_integer_data
- use EndfData_common_m, only : expData, resParData
+ use EndfData_common_m, only : expData, resParData, radFitFlags
use DerivativeHandler_M
use GridData_M
use sammy_ipq_common_m, only : resultData, derivStart, nimplict
@@ -96,7 +96,7 @@ C
oldCalc%instance_ptr = calcData%instance_ptr
call ourCalc%initialize()
- call ourCalc%setUpList(resParData, 1)
+ call ourCalc%setUpList(resParData, radFitFlags, 1)
call ourCalc%setNnsig(1)
calcData%instance_ptr = ourCalc%instance_ptr
C
@@ -222,6 +222,7 @@ C - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -<
C
C Copy theoretical data to auxillary grid
C
+ call grid%reserve(resultData%getLength(), ipos)
do i = 1, resultData%getLength()
dd = resultData%getData(i, derivStart)
call grid%addData(i, ipos, dd)
diff --git a/sammy/src/clq/mclq0.f b/sammy/src/clq/mclq0.f
index f09d19b81..2bc390003 100644
--- a/sammy/src/clq/mclq0.f
+++ b/sammy/src/clq/mclq0.f
@@ -17,7 +17,7 @@ C
use templc_common_m
use cbro_common_m
use lbro_common_m
- use EndfData_common_m, only : resParData
+ use EndfData_common_m, only : resParData,radFitFlags
use rsl7_m
use AuxGridHelper_M, only : setAuxGridOffset, setAuxGridRowMax
IMPLICIT DOUBLE PRECISION (a-h,o-z)
@@ -46,7 +46,7 @@ C *** GUESSTIMATE SIZE OF ARRAY NEEDED FOR SAMMY-CLQ
C
C - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - <
CALL Set_Kws_Xct
- call calcData%setUpList(resParData, Iq_Iso)
+ call calcData%setUpList(resParData, radFitFlags, Iq_Iso)
CALL Work_Clq (A_Isigxx )
C - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - >
C
diff --git a/sammy/src/cro/mcro0.f b/sammy/src/cro/mcro0.f
index 18632f938..c3430c57d 100644
--- a/sammy/src/cro/mcro0.f
+++ b/sammy/src/cro/mcro0.f
@@ -72,7 +72,7 @@ C *** GUESSTIMATE SIZE OF ARRAY NEEDED FOR SAMMY-Cross section
C
C *** one ***
CALL Set_Kws_Xct
- call calcData%setUpList(resParData, Iq_Iso)
+ call calcData%setUpList(resParData, radFitFlags, Iq_Iso)
C - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - <
Krext = Nrext
diff --git a/sammy/src/dat/mdat0.f90 b/sammy/src/dat/mdat0.f90
index cbf97f77e..bc26a117c 100644
--- a/sammy/src/dat/mdat0.f90
+++ b/sammy/src/dat/mdat0.f90
@@ -47,6 +47,7 @@ module Samdat_0_M
type(EndfData)::reader
type(GridData)::grid, auxGrid
logical::hasAuxGrid
+ integer::maxRow, maxCol
!
Segmen(1) = 'D'
Segmen(2) = 'A'
@@ -141,6 +142,12 @@ module Samdat_0_M
if(Ktzero.NE.0) minDataIndex = minDataIndex + 1
if(Numcro.gt.1) minDataIndex = minDataIndex + 1
call grid%setDataIndex(minDataIndex)
+ maxRow = Ndat * Numcro
+ maxCol = 2
+ if (Numcro.gt.1) maxCol = 3
+ if (Ktzero.NE.0) maxCol = maxCol + 1
+ call grid%reserve(maxRow, maxCol)
+
do i = 1, Ndat
ee = A_Ienerg(i)
etzero = ee
@@ -333,6 +340,9 @@ module Samdat_0_M
CALL Artificial_Energy (A_Ienerg, Ndat, Keveng)
call expData%getGrid(grid, 1)
ii = 1
+ maxRow = Ndat * Numcro
+ maxCol = 1
+ call grid%reserve(maxRow, maxCol)
do i = 1, Ndat
do j = 1, Numcro
call grid%addData(ii, 1, A_Ienerg(i))
@@ -349,6 +359,9 @@ module Samdat_0_M
if (hasAuxGrid) then
call auxGrid%initialize()
+ maxRow = Ndatb * Numcro
+ maxCol = 1
+ call auxGrid%reserve(maxRow, maxCol)
ipos = 1
do i = 1, Ndatb
do ii = 1, numcro
diff --git a/sammy/src/dat/mdat3.f90 b/sammy/src/dat/mdat3.f90
index 08a4ddbf4..cf8475618 100755
--- a/sammy/src/dat/mdat3.f90
+++ b/sammy/src/dat/mdat3.f90
@@ -323,6 +323,7 @@ module mdat3_M
end do
CALL Convert_To_Caps (keyword, 10, Kpound)
IF (keyword.EQ.'PARTIAL DE') THEN
+ call derivs%reserve(ener%getLength(), Numidc)
DO K=1,ener%getLength()
READ (30,10200) (X(1, I),I=1,Numidc)
Do I = 1, Numidc
diff --git a/sammy/src/dop/mdop0.f90 b/sammy/src/dop/mdop0.f90
index 7fcf7f8d7..740c0a487 100644
--- a/sammy/src/dop/mdop0.f90
+++ b/sammy/src/dop/mdop0.f90
@@ -58,7 +58,7 @@ module dop_m
Left = Msize - Icoef - 2*I2pls1
Ldatb = Ndatb
- ! ensure we have an auxillary energy grid
+ ! ensure we have an auxillary energy grid
if ( expData%getLength().lt.2) then
call expData%getGrid(grid, 1)
ipos = 1
@@ -70,6 +70,7 @@ module dop_m
end if
end if
call auxGrid%initialize()
+ call auxGrid%reserve(grid%getLength(),1)
do i = 1, grid%getLength()
call auxGrid%addData(i, 1, grid%getData(i, ipos))
end do
diff --git a/sammy/src/dop/mdop1.f90 b/sammy/src/dop/mdop1.f90
index c2b58cada..411b65d71 100644
--- a/sammy/src/dop/mdop1.f90
+++ b/sammy/src/dop/mdop1.f90
@@ -263,12 +263,14 @@ module dop1_m
!
iposJJ = (Jj - 1) * numcro + 1 ! all energies for each numcro are the same
ee = grid%getData(iposJJ, 1)
+ call grid%reserve(iposJJ + Numcro,1)
do Jjnum = iposJJ, iposJJ + Numcro -1
call grid%addData( Jjnum, 1, ee)
end do
J = J - 1
END DO
iposJJ = (Ngtvv - 1) * numcro + 1 ! all energies for each numcro are the same
+ call grid%reserve(iposJJ + Numcro,1)
do Jjnum = iposJJ, iposJJ + Numcro -1
call grid%addData( Jjnum, 1, 0.0d0)
end do
diff --git a/sammy/src/dop/mdop2.f90 b/sammy/src/dop/mdop2.f90
index 5e3b6bdfd..290e00f2d 100755
--- a/sammy/src/dop/mdop2.f90
+++ b/sammy/src/dop/mdop2.f90
@@ -26,6 +26,7 @@ module dop2_m
Mstopx = 0
Np1 = N + 1
Itimes = 0
+ call Coef%reserve(Np1, 1)
DO I=1,Np1
IF((I/1000)*1000.EQ.I) WRITE (6,66666) I, Coef%getData(I-1,1)
66666 FORMAT (' I, Coef(I-1)=', i10, 1PG20.10)
@@ -102,6 +103,7 @@ module dop2_m
! *** rearrange storage of Coef ... 1 to m+1 now goes to m+1 to 2m+1
C = Coef%getData(Np1, 1)
Ii = Np1
+ call Coef%reserve(Ii+Mmmmmm,1)
DO I=1,Mmmmmm
tmp = Coef%getData(I,1)
call Coef%addData(Ii,1,tmp)
@@ -111,6 +113,7 @@ module dop2_m
!
! *** now put M+2 to 2M+1 into [1 to M] in reverse order
Ii = M2pls1
+ call Coef%reserve(Ii+Mmmmmm,1)
DO I=1,Mmmmmm
tmp = Coef%getData(Ii,1)
call Coef%addData(I, 1, tmp)
diff --git a/sammy/src/int/mint1.f b/sammy/src/int/mint1.f
index 30461a1dc..559f1ca44 100644
--- a/sammy/src/int/mint1.f
+++ b/sammy/src/int/mint1.f
@@ -162,6 +162,12 @@ C
C
DO Iso=1,calcData%getNumberIsotopes()
! update cross section (ipar=0) as well as derivatives
+ DO N=1,calcData%getNnnsig()
+ call calcData%reserveColumnsNs(Idat,N, Ndasig+Ndbsig)
+ end do
+ if (Ksindi.ne.0) then
+ call calcDataSelf%reserveColumns(Idat,Ndasig+Ndbsig)
+ end if
DO Ipar=0,Ndasig+Ndbsig
DO N=1,calcData%getNnnsig()
val1 = calcData%getDataNs(Iw1, N, Ipar, Iso)
diff --git a/sammy/src/ipq/FillFitData_m.f90 b/sammy/src/ipq/FillFitData_m.f90
index 427c8076f..bd2082ae3 100644
--- a/sammy/src/ipq/FillFitData_m.f90
+++ b/sammy/src/ipq/FillFitData_m.f90
@@ -117,8 +117,9 @@ contains
! copy the user supplied deriviatives as needed
call grid%getImplicitDerivs(implGrid)
if (C_ASSOCIATED(implGrid%instance_ptr)) then
+ call resultData%reserve(implGrid%getLength(), nimplgiven+npars+derivStart)
do i = 1, implGrid%getLength()
- do j = 1, nimplgiven
+ do j = 1, nimplgiven
call resultData%addData(i, j + npars + derivStart, implGrid%getData(i,j))
end do
end do
diff --git a/sammy/src/mlb/mmlb0.f b/sammy/src/mlb/mmlb0.f
index 16a102b3f..a719821fe 100644
--- a/sammy/src/mlb/mmlb0.f
+++ b/sammy/src/mlb/mmlb0.f
@@ -22,7 +22,7 @@ C
use rsl7_m
use xct_m
use mxct27_m
- use EndfData_common_m, only : covData, resParData
+ use EndfData_common_m, only : covData, resParData, radFitFlags
use AuxGridHelper_M, only : setAuxGridOffset, setAuxGridRowMax
IMPLICIT DOUBLE PRECISION (a-h,o-z)
real(kind=8),allocatable,dimension(:)::A_Idum
@@ -74,7 +74,7 @@ C
C ### one ###
Ks_Res = Ksolve
CALL Set_Kws_Xct
- call calcData%setUpList(resParData, Iq_Iso)
+ call calcData%setUpList(resParData, radFitFlags, Iq_Iso)
C - - - - - - - - - - - - - - - - - - - - - - - - - - - - <
C
C ### three ###
diff --git a/sammy/src/mxw/mmxw5.f b/sammy/src/mxw/mmxw5.f
index ef60f8946..dc73df8ef 100644
--- a/sammy/src/mxw/mmxw5.f
+++ b/sammy/src/mxw/mmxw5.f
@@ -170,6 +170,7 @@ C
Gj1 = Gj1 + Aa*val2
val = calcData%getDataNs(J, 1, 0, 1)
val = val + Aa*val2
+ call calcData%reserveColumnsNs(J, 1, Ndasig+Ndbsig)
call calcData%addDataNs(J, 1, 0, 1, val)
IF (Ksolve.NE.2) then
DO Ipar=1,Ndasig + Ndbsig
diff --git a/sammy/src/ntg/mntg4.f b/sammy/src/ntg/mntg4.f
index edd0039a9..7125fa1b6 100644
--- a/sammy/src/ntg/mntg4.f
+++ b/sammy/src/ntg/mntg4.f
@@ -462,6 +462,8 @@ C
Aaold = Bb
val1 = val1 + Alfa*Aa
val2 = val2 + Etaa*Aa*Xnu
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
+ call calcData%reserveColumns(Kountr+1, Ndasig+Ndbsig)
call calcData%addData(Kountr, 0, 1, val1)
call calcData%addData(Kountr+1, 0, 1, val2)
DO Ipar=1,Ndasig + Ndbsig
diff --git a/sammy/src/ntg/mntg5.f b/sammy/src/ntg/mntg5.f
index 75bb258a8..68d682741 100644
--- a/sammy/src/ntg/mntg5.f
+++ b/sammy/src/ntg/mntg5.f
@@ -110,6 +110,7 @@ C
W12 = calcData%getData(Kountr-12, 0, 1)
W13 = calcData%getData(Kountr-13, 0, 1)
val = (Xnu*W12-W13)*Tosp
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
call calcData%addData(Kountr, 0, 1, val)
IF (Ndasig.NE.0) THEN
DO Ipar=1,Ndasig
@@ -137,9 +138,7 @@ C
Kountr = Kountr + 1
if (calcData%getLength().lt.Kountr) then
! update cross section (ipar=0) as well as derivatives
- do Ipar = 0, Ndasig + Ndbsig
- call calcData%setSharedDataVal(Kountr, Ipar, 0.0d0)
- end do
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
end if
RETURN
END
@@ -164,6 +163,7 @@ C
IF (W16.EQ.0.0d0) return
W15 = calcData%getData(Kountr-15,0,1)
WK = W15 / W16
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
call calcData%addData(Kountr,0,1,WK)
IF (Ndasig.GE.0) THEN
DO Ipar=1,Ndasig
@@ -178,9 +178,7 @@ C
Kountr = Kountr + 1
if (calcData%getLength().lt.Kountr) then
! update cross section (ipar=0) as well as derivatives
- do Ipar = 0, Ndasig + Ndbsig
- call calcData%setSharedDataVal(Kountr, Ipar, 0.0d0)
- end do
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
end if
RETURN
END
diff --git a/sammy/src/ntg/mntg6.f b/sammy/src/ntg/mntg6.f
index 34f104271..c23b02618 100644
--- a/sammy/src/ntg/mntg6.f
+++ b/sammy/src/ntg/mntg6.f
@@ -152,6 +152,7 @@ C
C
IF (Nnnsig.EQ.1) THEN
val = calcData%getData(Kountr, 0, 1) + Const(2,Kountr)
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
call calcData%addData(Kountr, 0, 1, val)
WRITE (21,10400) val
Kountr = Kountr + 1
@@ -165,16 +166,13 @@ C
ELSE
eIp0 = grid%getEnergy(JEquit , expData)
val = calcData%getData(Kountr, 0, 1) + Const(2,Kountr)
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
call calcData%addData(Kountr, 0, 1, val)
WRITE (21,10200) val, eIp0, Equit
10200 FORMAT (' RIABS = Resonance integrl Absrptn =', 1P4G14.6)
Kountr = Kountr + 1
- if (calcData%getLength().lt.Kountr) then
- ! update cross section (ipar=0) as well as derivatives
- do Ipar = 0, Ndasig + Ndbsig
- call calcData%setSharedDataVal(Kountr, Ipar, 0.0d0)
- end do
- end if
+ ! update cross section (ipar=0) as well as derivatives
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
val = calcData%getData(Kountr, 0, 1) + Const(2,Kountr)
call calcData%addData(Kountr, 0, 1, val)
WRITE (21,10300) val, eIp0, Equit
@@ -191,12 +189,8 @@ C
WRITE (21,10400) val, eIp0, Equit
10400 FORMAT (' RICAP = Resonance integrl Capture =', 1P4G14.6)
Kountr = Kountr + 1
- if (calcData%getLength().lt.Kountr) then
- ! update cross section (ipar=0) as well as derivatives
- do Ipar = 0, Ndasig + Ndbsig
- call calcData%setSharedDataVal(Kountr, Ipar, 0.0d0)
- end do
- end if
+ ! update cross section (ipar=0) as well as derivatives
+ call calcData%reserveColumns(Kountr, Ndasig+Ndbsig)
END IF
call grid%destroy()
RETURN
diff --git a/sammy/src/rec/mrec5.f b/sammy/src/rec/mrec5.f
index b56729918..1b7d400dd 100644
--- a/sammy/src/rec/mrec5.f
+++ b/sammy/src/rec/mrec5.f
@@ -101,6 +101,7 @@ C *** Sig2(2,I) is capture cross section (absorption - fission)
call expData%initialize()
call grid%initialize()
index = 1
+ call grid%reserve(Ndatb*Numcro, 1)
do i = 1, Ndatb
do j = 1, Numcro
call grid%addData(index, 1, Etab2(i))
@@ -115,6 +116,7 @@ C *** Sig2(2,I) is capture cross section (absorption - fission)
end if
if (calcData%getNumberIsotopes().eq.0) then
call calcData%setUpList(resParData,
+ * radFitFlags,
* resParData%getNumIso())
end if
Ksolve = 2
diff --git a/sammy/src/rec/mrec8.f90 b/sammy/src/rec/mrec8.f90
index e738ff0fc..449b8673b 100755
--- a/sammy/src/rec/mrec8.f90
+++ b/sammy/src/rec/mrec8.f90
@@ -87,6 +87,7 @@ module mrec8_m
101 CONTINUE
Npurr = L - 1
call reallocate_real_data(X, Npurr)
+ call Energb%reserve(Nemax+Npurr, 1)
DO N=1,Npurr
call Energb%addData(Nemax+N, 1, X(N))
END DO
diff --git a/sammy/src/rpt/mrpt.f b/sammy/src/rpt/mrpt.f
index 11b4de815..26d927caf 100644
--- a/sammy/src/rpt/mrpt.f
+++ b/sammy/src/rpt/mrpt.f
@@ -294,6 +294,7 @@ C
T = Tup
Dt = (Tup-Tlow)/(dFLOAT(N-1))
Ii = 0
+ call grid%reserve(N, 1)
DO I=1,N
Ii = Ii + 1
Tt(Ii) = T - Dt*dFLOAT(I-1)
diff --git a/sammy/src/salmon/DerivativeList.cpp b/sammy/src/salmon/DerivativeList.cpp
index e0e04167a..1caac597f 100644
--- a/sammy/src/salmon/DerivativeList.cpp
+++ b/sammy/src/salmon/DerivativeList.cpp
@@ -9,7 +9,7 @@
namespace sammy {
void DerivativeList::addGrid(){
std::unique_ptr<GridData> data = nemesis::make_unique<GridData>();
- gridData.addGrid(data);
+ gridData.addGrid(data); // gridData automatically sets notSetReturnsZero
}
int DerivativeList::getLength() const{
@@ -24,30 +24,35 @@ namespace sammy {
return gridData.getGrid(iso)->getLength();
}
- void DerivativeList::updateRealCol(int col){
- if (col < (int)realColIndices.size()) return; // already done
+ void DerivativeList::updateRealCol(int col, bool force){
+ if (col < (int)realColIndices.size() && !force) return; // already done
- size_t start = realColIndices.size();
- for (int c = start; c <= col; c++){
- if (isSharedColumn(c)){
- for (size_t i = 0; i < sharedIndices.size(); i++){
- if ( c == sharedIndices[i].first){
- realColIndices.push_back(-1*(i+1));
- break;
-
- }
- }
- }
- else{
- int pos = -1;
- for ( int c = 0; c <= col; c++){
- if ( isSharedColumn(c)) continue;
- pos++;
- }
- realColIndices.push_back(pos+1);
+ size_t start = realColIndices.size();
+ if (force) {
+ start = 0;
+ realColIndices.clear();
}
- }
- }
+ for (int c = start; c <= col; c++){
+ int index = -1;
+ if (isSharedColumn(c)){
+ for (size_t i = 0; i < sharedIndices.size(); i++){
+ if ( c == sharedIndices[i].first){
+ index = -1*(i+1);
+
+ }
+ }
+ }
+ else{
+ int pos = -1;
+ for ( int i = 0; i <= c; i++){
+ if ( isSharedColumn(i)) continue;
+ pos++;
+ }
+ index = pos+1;
+ }
+ realColIndices.push_back(index);
+ }
+ }
void DerivativeList::addData(int row, int col, int iso, double val){
@@ -56,6 +61,11 @@ namespace sammy {
throw std::runtime_error(std::to_string(iso) + " Isotope out of range");
}
+ if (sharedIndices.size() == 0){
+ gridData.getGrid(iso)->addData(row,col, val);
+ return;
+ }
+
updateRealCol(col);
int ourCol = realColIndices[col];
@@ -75,20 +85,89 @@ namespace sammy {
gridData.getGrid(iso)->addData(row,ourCol, val);
}
+ namespace detail{
+ void getMaxColumnData(int & maxShared, int & maxUn, const std::vector<int> & cols){
+ maxShared = maxUn = 0;
+ auto min = std::min_element(cols.begin(), cols.end());
+ int minVal = (*min);
+ if (minVal < 0){
+ maxShared = -1 * minVal;
+ }
+ auto max = std::max_element(cols.begin(), cols.end());
+ maxUn = (*max);
+ }
+ }
+
+ void DerivativeList::reserveColumns(int row, int maxCol){
+ if(maxCol == 0) return;
+
+ if (sharedIndices.size() == 0){
+ for (int iso = 0; iso < gridData.getLength(); iso++){
+ gridData.getGrid(iso)->reserveColumn(row, maxCol);
+ }
+ return;
+ }
+
+ updateRealCol(maxCol-1);
+
+ int maxShared, maxUn;
+ detail::getMaxColumnData(maxShared, maxUn, realColIndices);
+ if (maxShared > 0){
+ sharedData.reserveColumn(row, maxShared);
+ }
+ if (maxUn > 0){
+ for (int iso = 0; iso < gridData.getLength(); iso++){
+ gridData.getGrid(iso)->reserveColumn(row, maxUn);
+ }
+ }
+ }
+
+
+ void DerivativeList::reserve(int maxRow, int maxCol){
+ if(maxCol == 0 || maxRow == 0) return;
+
+ if (sharedIndices.size() == 0){
+ for (int iso = 0; iso < gridData.getLength(); iso++){
+ gridData.getGrid(iso)->reserve(maxRow, maxCol);
+ }
+ return;
+ }
+
+
+ updateRealCol(maxCol-1);
+
+ int maxShared, maxUn;
+ detail::getMaxColumnData(maxShared, maxUn, realColIndices);
+ if (maxShared > 0){
+ sharedData.reserve(maxRow, maxShared);
+ }
+ if (maxUn > 0){
+ for (int iso = 0; iso < gridData.getLength(); iso++){
+ gridData.getGrid(iso)->reserve(maxRow, maxUn);
+ }
+ }
+ }
+
double DerivativeList::getData(int row, int col, int iso) const{
// check whether it's a valid isotope
if (iso < 0 || iso >= gridData.getLength()){
throw std::runtime_error(std::to_string(iso) + " Isotope out of range");
}
+
+ if (sharedIndices.size() == 0){
+ return gridData.getGrid(iso)->getData(row,col);
+ }
+
if (col >= (int)realColIndices.size()){
+ if( notSetReturnsZero) return 0.0;
throw std::runtime_error(std::to_string(col) + " column out of range");
}
// if it is a shared column, just get it
- int ourCol = realColIndices[col];
+ int ourCol = realColIndices[col];
if (ourCol < 0){
ourCol = -1*ourCol - 1;
- if (sharedIndices[ourCol].second == iso){
+ if (sharedIndices[ourCol].second == iso){
return sharedData.getData(row, ourCol);
}
return 0.0;
@@ -131,7 +210,7 @@ namespace sammy {
// Therefore the C++ setup get's a chance to reset the
// isotope consistent with the isotope ID in the
// resonance data
- auto it = std::find_if( sharedIndices.begin(), sharedIndices.end(), detail::comp(col));
+ auto it = std::find_if( sharedIndices.begin(), sharedIndices.end(), detail::comp(col));
it->second = iso;
return;
}
@@ -142,7 +221,9 @@ namespace sammy {
throw std::runtime_error("Can't add shared column if we already have data");
}
sharedIndices.push_back(std::make_pair(col, iso));
- updateRealCol(col);
+ bool force = false;
+ if (col < (int)realColIndices.size() ) force = true;
+ updateRealCol(col, force);
}
void DerivativeList::clear(){
@@ -155,10 +236,10 @@ namespace sammy {
}
void DerivativeList::nullify(){
- sharedData.clearGrid();
+ sharedData.nullify();
for ( int i = 0; i < gridData.getLength(); i++){
- gridData.getGrid(i)->clearGrid();
+ gridData.getGrid(i)->nullify();
}
}
@@ -185,8 +266,32 @@ namespace sammy {
return -1;
}
+ void DerivativeList::setNotSetReturnsZero(bool empty){
+ notSetReturnsZero = empty;
+ gridData.setNotSetReturnsZero(empty);
+ sharedData.setNotSetReturnsZero(empty);
+ }
+
+ void DerivativeList::setAccumulate(bool add){
+ accumulate = add;
+ gridData.setAccumulate(add);
+ sharedData.setAccumulate(add);
+ }
+
+ void DerivativeListHolder::setNotSetReturnsZero(bool empty){
+ notSetReturnsZero = empty;
+ list[0].setNotSetReturnsZero(empty);
+ list[1].setNotSetReturnsZero(empty);
+ }
+
+ void DerivativeListHolder::setAccumulate(bool add){
+ accumulate = add;
+ list[0].setAccumulate(add);
+ list[1].setAccumulate(add);
+ }
+
void DerivativeListHolder::addGrid(){
- list[currentList].addGrid();
+ list[currentList].addGrid(); // list updates notSetReturnsZero internally
}
int DerivativeListHolder::getLength(bool current) const{
@@ -202,6 +307,20 @@ namespace sammy {
return list[c].getLength(iso);
}
+ void DerivativeListHolder::reserveColumns(int row, int maxCol, bool current){
+ int c = currentList;
+ if( !current) c = parentList;
+
+ list[c].reserveColumns(row, maxCol);
+ }
+
+ void DerivativeListHolder::reserve(int maxRow, int maxCol, bool current){
+ int c = currentList;
+ if( !current) c = parentList;
+
+ list[c].reserve(maxRow, maxCol);
+ }
+
void DerivativeListHolder::addData(int row, int col, int iso, double val, bool current){
int c = currentList;
if( !current) c = parentList;
diff --git a/sammy/src/salmon/DerivativeList.h b/sammy/src/salmon/DerivativeList.h
index fbafd20c7..e1725cd67 100644
--- a/sammy/src/salmon/DerivativeList.h
+++ b/sammy/src/salmon/DerivativeList.h
@@ -47,7 +47,7 @@ namespace sammy{
*/
class DerivativeList{
public:
- DerivativeList(){};
+ DerivativeList():notSetReturnsZero(false),accumulate(false){};
DerivativeList(const DerivativeList & orig) = delete;
virtual ~DerivativeList(){}
@@ -148,10 +148,47 @@ namespace sammy{
* a shared column
*/
int getIsotopeForShared(int col) const;
+
+ /**
+ * Indicate whether getData should return 0 instead of throw if the
+ * corresponding addData was not called.
+ *
+ * This is sometime convenient if calculating derivatives, where
+ * derivatives are only set for paramters where the matter,
+ * but the array needs to be over all flagged parameters.
+ *
+ * @param empty if true, getData returns 0 if addData was not called
+ */
+ void setNotSetReturnsZero(bool empty);
+
+ /**
+ * Should addData accumulate instead of set
+ * @param add
+ */
+ void setAccumulate(bool add);
+
+ /**
+ * Make sure the indicated row as at least maxCol data.
+ * If not set, additional columns are set to zero
+ *
+ * @param row the row for which to set the data
+ * @param maxCol the maximum number of columns
+ */
+ void reserveColumns(int row, int maxCol);
+
+ /**
+ * Reserve maxRow and maxCol.
+ * If not set, additional rows columns are set to zero
+ *
+ * @param maxRow the maximum number of rows
+ * @param maxCol the maximum number of columns
+ * @return
+ */
+ void reserve(int maxRow, int maxCol);
private:
/* For look-up acceleration set up the linking between columns and
* isotope to either shared or "normal colum */
- void updateRealCol(int col);
+ void updateRealCol(int col, bool force = false);
/** the list of "normal" columns */
GridDataList gridData;
@@ -162,6 +199,10 @@ namespace sammy{
/** The isotope to link to for shared column */
std::vector<std::pair<int,int>> sharedIndices;
+ bool notSetReturnsZero;
+
+ bool accumulate;
+
/* For look-up acceleration set up the linking between columns and
* isotope to either shared or "normal colum */
std::vector<int> realColIndices;
@@ -184,7 +225,7 @@ namespace sammy{
*/
class DerivativeListHolder{
public:
- DerivativeListHolder():currentList(0),parentList(0){}
+ DerivativeListHolder():currentList(0),parentList(0), notSetReturnsZero(false), accumulate(false){}
DerivativeListHolder(const DerivativeListHolder & orig) = delete;
virtual ~DerivativeListHolder(){}
@@ -256,7 +297,7 @@ namespace sammy{
/**
* Set the length of the desired DerivativeList objects to 0
- * @param current true if using the current grif, false for the parent grid
+ * @param current true if using the current grid, false for the parent grid
*/
void nullify(bool current = true);
@@ -282,6 +323,43 @@ namespace sammy{
* @return isotope index for the shared column
*/
int getIsotopeForShared(int col) const;
+
+ /**
+ * Indicate whether getData should return 0 instead of throw if the
+ * corresponding addData was not called.
+ *
+ * This is sometime convenient if calculating derivatives, where
+ * derivatives are only set for paramters where the matter,
+ * but the array needs to be over all flagged parameters.
+ *
+ * @param empty if true, getData returns 0 if addData was not called
+ */
+ void setNotSetReturnsZero(bool empty);
+
+ /**
+ * Should addData accumulate instead of just set
+ * @param add
+ */
+ void setAccumulate(bool add);
+
+ /**
+ * Make sure the indicated row as at least maxCol data.
+ * If not set, additional columns are set to zero
+ *
+ * @param row the row for which to set the data
+ * @param maxCol the maximum number of columns
+ */
+ void reserveColumns(int row, int maxCol, bool current = true);
+
+ /**
+ * Reserve maxRow and maxCol.
+ * If not set, additional rows columns are set to zero
+ *
+ * @param maxRow the maximum number of rows
+ * @param maxCol the maximum number of columns
+ * @return
+ */
+ void reserve(int maxRow, int maxCol, bool current = true);
private:
/** Index of the current index in list used to accumulate the broadened data */
int currentList;
@@ -289,6 +367,10 @@ namespace sammy{
/** Index of the index to the list containing the unbroadened data */
int parentList;
+ bool notSetReturnsZero;
+
+ bool accumulate;
+
/** The two grids to ping-pong between if chaining broadening data */
DerivativeList list[2];
diff --git a/sammy/src/salmon/GridData.cpp b/sammy/src/salmon/GridData.cpp
index 1f7380cdd..940f6591e 100644
--- a/sammy/src/salmon/GridData.cpp
+++ b/sammy/src/salmon/GridData.cpp
@@ -1,11 +1,14 @@
#include "GridData.h"
#include "Nemesis/utils/Future.hh"
+#include <algorithm>
namespace sammy{
GridData::GridData(const GridData & orig):data(orig.data),
dataIndex(orig.dataIndex),
rowOffset(orig.rowOffset),
- rowMax(orig.rowMax){
+ rowMax(orig.rowMax),
+ notSetReturnsZero(orig.notSetReturnsZero),
+ accumulate(orig.accumulate){
if (orig.implicitParCov != nullptr){
implicitParCov = nemesis::make_unique<endf::ResonanceCovariance>(*(orig.implicitParCov));
@@ -23,6 +26,9 @@ namespace sammy{
if (row < 0) throw std::runtime_error("row index " + std::to_string(row) + " out of range in addData");
if (col < 0) throw std::runtime_error("col index " + std::to_string(col) + " out of range in addData");
+ if (accumulate && val == 0.0) return;
+
+
if ( row >= getLength() )
{
data.resize(row+1);
@@ -31,14 +37,40 @@ namespace sammy{
data[row].resize(col+1);
}
- data[row][col] = val;
+
+ if (accumulate) data[row][col] += val;
+ else data[row][col] = val;
+ }
+
+
+ void GridData::reserve(int maxRow, int maxCol){
+ if (maxRow > (int)data.size()){
+ data.resize(maxRow);
+ }
+
+ for( auto & d : data){
+ if (maxCol > (int)d.size()){
+ d.resize(maxCol);
+ }
+ }
+ }
+
+ void GridData::reserveColumn(int row, int maxCol){
+ if (row >= (int)data.size()){
+ data.resize(row+1);
+ }
+ if( maxCol > (int)data[row].size()){
+ data[row].resize(maxCol);
+ }
}
double GridData::getData(int row, int col) const{
if ( row < 0 || row >= (int)data.size()) {
+ if (notSetReturnsZero) return 0.0;
throw std::runtime_error("Row index out of range in GridData::getData: " + std::to_string(row));
}
if (col < 0 || col >= (int)data[row].size()){
+ if (notSetReturnsZero) return 0.0;
throw std::runtime_error("Column index out of range in GridData::getData: " + std::to_string(col));
}
@@ -73,10 +105,31 @@ namespace sammy{
data.clear();
}
- GridDataList::GridDataList():auxGridIndex(1), expGridIndex(0){ // normally auxillary grid index is 1, and experimental grid 0
+ void GridData::nullify(){
+ for (auto & d: data){
+ std::fill(d.begin(), d.end(), 0.0);
+ }
+ }
+
+ GridDataList::GridDataList():auxGridIndex(1), expGridIndex(0), notSetReturnsZero(false),accumulate(false){ // normally auxillary grid index is 1, and experimental grid 0
expCov = std::unique_ptr<endf::ResonanceCovariance>( new endf::ResonanceCovariance());
}
+ void GridDataList::setNotSetReturnsZero(bool empty){
+ notSetReturnsZero = empty;
+ for (auto & g : grids){
+ g->setNotSetReturnsZero(empty);
+ }
+ }
+
+ void GridDataList::setAccumulate(bool add){
+ accumulate = add;
+
+ for (auto & g : grids){
+ g->setAccumulate(add);
+ }
+ }
+
int GridDataList::getLength() const{
return (int)grids.size();
@@ -100,6 +153,8 @@ namespace sammy{
void GridDataList::addGrid(std::unique_ptr<GridData> & grid){
grids.push_back( std::unique_ptr<GridData>());
grids[grids.size() -1 ] = std::move(grid);
+ grids[grids.size() -1 ]->setNotSetReturnsZero(notSetReturnsZero);
+ grids[grids.size() -1 ]->setAccumulate(accumulate);
}
void GridDataList::addExperimentalCov(int row, int col, double cov){
diff --git a/sammy/src/salmon/GridData.h b/sammy/src/salmon/GridData.h
index c4f39383b..cc9ed0524 100644
--- a/sammy/src/salmon/GridData.h
+++ b/sammy/src/salmon/GridData.h
@@ -31,7 +31,7 @@ namespace sammy{
*/
class GridData {
public:
- GridData():dataIndex(-1), rowOffset(0), rowMax(0){}
+ GridData():dataIndex(-1), rowOffset(0), rowMax(0), notSetReturnsZero(false),accumulate(false){}
GridData(const GridData & orig);
virtual ~GridData(){}
@@ -64,6 +64,30 @@ namespace sammy{
*/
double getData(int row, int col) const;
+ /**
+ * Indicate whether getData should return 0 instead of throw if the
+ * corresponding addData was not called.
+ *
+ * This is sometime convenient if calculating derivatives, where
+ * derivatives are only set for paramters where the matter,
+ * but the array needs to be over all flagged parameters.
+ *
+ * @param empty if true, getData returns 0 if addData was not called
+ */
+ void setNotSetReturnsZero(bool empty){
+ notSetReturnsZero = empty;
+ }
+
+
+ /**
+ * If true, addData accumulates data instead of set data
+ *
+ * @param add set to true to accumulate data with addData
+ */
+ void setAccumulate(bool add){
+ accumulate = add;
+ }
+
/**
* @brief getDataColumn Get the index at which the data start
* @return index at which the data start
@@ -101,6 +125,7 @@ namespace sammy{
int getRowMax() const;
void clearGrid();
+ void nullify();
/**
* Add a covariance for implicit parameters for
@@ -136,6 +161,15 @@ namespace sammy{
std::unique_ptr<GridData> & getImplicitDerivs(){
return implicitDerivs;
}
+
+ /**
+ * Reserve (and fill with zero), maxRow and maxCol data
+ *
+ * @param maxRow the number of rows desired
+ * @param maxCol the number of columns desired
+ */
+ void reserve(int maxRow, int maxCol);
+ void reserveColumn(int row, int maxCol);
protected:
std::vector< std::vector<double> > data;
@@ -145,6 +179,9 @@ namespace sammy{
int rowOffset;
int rowMax;
+ bool notSetReturnsZero;
+ bool accumulate;
+
// arrays for the implicit data covariance
// covariance for the implicit parameters
@@ -187,6 +224,26 @@ namespace sammy{
*/
void addGrid(std::unique_ptr<GridData> & grid);
+ /**
+ * Indicate whether getData should return 0 instead of throw if the
+ * corresponding addData was not called.
+ *
+ * This is sometime convenient if calculating derivatives, where
+ * derivatives are only set for paramters where the matter,
+ * but the array needs to be over all flagged parameters.
+ *
+ * @param empty if true, getData returns 0 if addData was not called
+ */
+ void setNotSetReturnsZero(bool empty);
+
+ /**
+ * If true, addData for all grids accumulates data, instead of
+ * just updating them
+ *
+ * @param add set to true to accumulate in addData
+ */
+ void setAccumulate(bool add);
+
/**
* @brief addExperimentalCov Add or set covariance data
* Currently I am thinking covariance data are for all grids, and index is starting at grid index 0, gridsize of 1. grid + [0, 1, ..] for
@@ -267,6 +324,9 @@ namespace sammy{
int auxGridIndex;
int expGridIndex;
+
+ bool notSetReturnsZero;
+ bool accumulate;
};
}
diff --git a/sammy/src/salmon/interface/cix/DerivativeListHolder.cpp2f.xml b/sammy/src/salmon/interface/cix/DerivativeListHolder.cpp2f.xml
index 74c3fe0e7..4318755e6 100644
--- a/sammy/src/salmon/interface/cix/DerivativeListHolder.cpp2f.xml
+++ b/sammy/src/salmon/interface/cix/DerivativeListHolder.cpp2f.xml
@@ -19,6 +19,16 @@
<param name="iso" type="int" offset="-1"/>
<param name="current" type="bool"/>
</method>
+ <method name="reserveColumns">
+ <param name="row" type="int" offset="-1"/>
+ <param name="maxCol" type="int" offset="+1"/>
+ <param name="current" type="bool"/>
+ </method>
+ <method name="reserve">
+ <param name="maxRow" type="int"/>
+ <param name="maxCol" type="int" offset="+1"/>
+ <param name="current" type="bool"/>
+ </method>
<method name="clear"/>
<method name="nullify">
<param name="current" type="bool"/>
@@ -28,8 +38,14 @@
<param name="col" type="int"/>
</method>
<method name="addSharedColumn">
- <param name="col" type="int"/>
- <param name="iso" type="int" offset="-1"/>
+ <param name="col" type="int"/>
+ <param name="iso" type="int" offset="-1"/>
</method>
+ <method name="setNotSetReturnsZero">
+ <param name="empty" type="bool"/>
+ </method>
+ <method name="setAccumulate">
+ <param name="add" type="bool"/>
+ </method>
</class>
</generate>
diff --git a/sammy/src/salmon/interface/cix/GridData.cpp2f.xml b/sammy/src/salmon/interface/cix/GridData.cpp2f.xml
index 4c659b249..f47920359 100644
--- a/sammy/src/salmon/interface/cix/GridData.cpp2f.xml
+++ b/sammy/src/salmon/interface/cix/GridData.cpp2f.xml
@@ -26,6 +26,12 @@
<param name="offset" type="int"/>
</method>
<method name="clearGrid"/>
+ <method name="nullify"/>
+
+ <method name="reserve">
+ <param name="row" type="int"/>
+ <param name="col" type="int"/>
+ </method>
<method name="addImplicitDerivs">
<param name="grid" type="GridData*"/>
@@ -33,7 +39,7 @@
<method name="getImplicitDerivs" return_type="GridData*"/>
<method name="addImplicitParCov">
<param name="cov" type="ResonanceCovariance*"/>
- </method>
+ </method>
<method name="getImplicitParCov" return_type="ResonanceCovariance*"/>
</class>
@@ -53,7 +59,7 @@
<method name="getExperimentalCov" return_type="double">
<param name="row" type="int" offset="-1"/>
<param name="col" type="int" offset="-1"/>
- </method>
+ </method>
<method name="getAuxGridIndex" return_type="int"/>
<method name="getExpGridIndex" return_type="int"/>
<method name="setAuxGridIndex">
diff --git a/sammy/src/salmon/interface/cpp/DerivativeListHolderInterface.cpp b/sammy/src/salmon/interface/cpp/DerivativeListHolderInterface.cpp
index e4edba3b7..b1b749ac5 100644
--- a/sammy/src/salmon/interface/cpp/DerivativeListHolderInterface.cpp
+++ b/sammy/src/salmon/interface/cpp/DerivativeListHolderInterface.cpp
@@ -2,7 +2,7 @@
* This file has been dynamically generated by Class Interface Xml (CIX)
* DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
* If changes need to occur, modify the appropriate CIX xml file
-* Date Generated: Tue Apr 06 18:09:02 EDT 2021
+* Date Generated: Fri Aug 20 14:10:56 EDT 2021
* If any issues are experiences with this generated file that cannot be fixed
* with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
*/
@@ -24,6 +24,16 @@ double DerivativeListHolder_getData(void * DerivativeListHolder_ptr,int * row,in
return ((DerivativeListHolder*)DerivativeListHolder_ptr)->getData(*row,*col,*iso,*current);
}
+void DerivativeListHolder_reserveColumns(void * DerivativeListHolder_ptr,int * row,int * maxCol,bool * current)
+{
+ ((DerivativeListHolder*)DerivativeListHolder_ptr)->reserveColumns(*row,*maxCol,*current);
+}
+
+void DerivativeListHolder_reserve(void * DerivativeListHolder_ptr,int * maxRow,int * maxCol,bool * current)
+{
+ ((DerivativeListHolder*)DerivativeListHolder_ptr)->reserve(*maxRow,*maxCol,*current);
+}
+
void DerivativeListHolder_clear(void * DerivativeListHolder_ptr)
{
((DerivativeListHolder*)DerivativeListHolder_ptr)->clear();
@@ -49,6 +59,16 @@ void DerivativeListHolder_addSharedColumn(void * DerivativeListHolder_ptr,int *
((DerivativeListHolder*)DerivativeListHolder_ptr)->addSharedColumn(*col,*iso);
}
+void DerivativeListHolder_setNotSetReturnsZero(void * DerivativeListHolder_ptr,bool * empty)
+{
+ ((DerivativeListHolder*)DerivativeListHolder_ptr)->setNotSetReturnsZero(*empty);
+}
+
+void DerivativeListHolder_setAccumulate(void * DerivativeListHolder_ptr,bool * add)
+{
+ ((DerivativeListHolder*)DerivativeListHolder_ptr)->setAccumulate(*add);
+}
+
void* DerivativeListHolder_initialize()
{
return new DerivativeListHolder();
diff --git a/sammy/src/salmon/interface/cpp/DerivativeListHolderInterface.h b/sammy/src/salmon/interface/cpp/DerivativeListHolderInterface.h
index 4a7cdeaf8..e3e70dc98 100644
--- a/sammy/src/salmon/interface/cpp/DerivativeListHolderInterface.h
+++ b/sammy/src/salmon/interface/cpp/DerivativeListHolderInterface.h
@@ -2,7 +2,7 @@
* This file has been dynamically generated by Class Interface Xml (CIX)
* DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
* If changes need to occur, modify the appropriate CIX xml file
-* Date Generated: Tue Apr 06 18:09:02 EDT 2021
+* Date Generated: Fri Aug 20 14:10:56 EDT 2021
* If any issues are experiences with this generated file that cannot be fixed
* with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
*/
@@ -16,11 +16,15 @@ extern "C" {
int DerivativeListHolder_getLength(void * DerivativeListHolder_ptr,bool * current);
void DerivativeListHolder_addData(void * DerivativeListHolder_ptr,int * row,int * col,int * iso,double * val,bool * current);
double DerivativeListHolder_getData(void * DerivativeListHolder_ptr,int * row,int * col,int * iso,bool * current);
+void DerivativeListHolder_reserveColumns(void * DerivativeListHolder_ptr,int * row,int * maxCol,bool * current);
+void DerivativeListHolder_reserve(void * DerivativeListHolder_ptr,int * maxRow,int * maxCol,bool * current);
void DerivativeListHolder_clear(void * DerivativeListHolder_ptr);
void DerivativeListHolder_nullify(void * DerivativeListHolder_ptr,bool * current);
void DerivativeListHolder_switchGrid(void * DerivativeListHolder_ptr);
int DerivativeListHolder_getIsotopeForShared(void * DerivativeListHolder_ptr,int * col);
void DerivativeListHolder_addSharedColumn(void * DerivativeListHolder_ptr,int * col,int * iso);
+void DerivativeListHolder_setNotSetReturnsZero(void * DerivativeListHolder_ptr,bool * empty);
+void DerivativeListHolder_setAccumulate(void * DerivativeListHolder_ptr,bool * add);
void* DerivativeListHolder_initialize();
void DerivativeListHolder_destroy(void * DerivativeListHolder_ptr);
#ifdef __cplusplus
diff --git a/sammy/src/salmon/interface/cpp/GridDataInterface.cpp b/sammy/src/salmon/interface/cpp/GridDataInterface.cpp
index 155b538e0..2c18d8328 100644
--- a/sammy/src/salmon/interface/cpp/GridDataInterface.cpp
+++ b/sammy/src/salmon/interface/cpp/GridDataInterface.cpp
@@ -2,7 +2,7 @@
* This file has been dynamically generated by Class Interface Xml (CIX)
* DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
* If changes need to occur, modify the appropriate CIX xml file
-* Date Generated: Thu Jan 07 15:23:53 EST 2021
+* Date Generated: Fri Aug 20 09:26:07 EDT 2021
* If any issues are experiences with this generated file that cannot be fixed
* with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
*/
@@ -59,6 +59,16 @@ void GridData_clearGrid(void * GridData_ptr)
((GridData*)GridData_ptr)->clearGrid();
}
+void GridData_nullify(void * GridData_ptr)
+{
+ ((GridData*)GridData_ptr)->nullify();
+}
+
+void GridData_reserve(void * GridData_ptr,int * row,int * col)
+{
+ ((GridData*)GridData_ptr)->reserve(*row,*col);
+}
+
void GridData_addImplicitDerivs(void * GridData_ptr,GridData* grid)
{
std::unique_ptr<GridData> gridPtr(grid);
diff --git a/sammy/src/salmon/interface/cpp/GridDataInterface.h b/sammy/src/salmon/interface/cpp/GridDataInterface.h
index 00f0bac8e..a85b0ebea 100644
--- a/sammy/src/salmon/interface/cpp/GridDataInterface.h
+++ b/sammy/src/salmon/interface/cpp/GridDataInterface.h
@@ -2,7 +2,7 @@
* This file has been dynamically generated by Class Interface Xml (CIX)
* DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
* If changes need to occur, modify the appropriate CIX xml file
-* Date Generated: Thu Jan 07 15:23:53 EST 2021
+* Date Generated: Fri Aug 20 09:26:07 EDT 2021
* If any issues are experiences with this generated file that cannot be fixed
* with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
*/
@@ -24,6 +24,8 @@ void GridData_setRowOffset(void * GridData_ptr,int * offset);
int GridData_getRowMax(void * GridData_ptr);
void GridData_setRowMax(void * GridData_ptr,int * offset);
void GridData_clearGrid(void * GridData_ptr);
+void GridData_nullify(void * GridData_ptr);
+void GridData_reserve(void * GridData_ptr,int * row,int * col);
void GridData_addImplicitDerivs(void * GridData_ptr,GridData* grid);
void* GridData_getImplicitDerivs(void * GridData_ptr);
void GridData_addImplicitParCov(void * GridData_ptr,endf::ResonanceCovariance* cov);
diff --git a/sammy/src/salmon/interface/fortran/DerivativeListHolder_I.f90 b/sammy/src/salmon/interface/fortran/DerivativeListHolder_I.f90
index 78cd7d2a7..550254f21 100644
--- a/sammy/src/salmon/interface/fortran/DerivativeListHolder_I.f90
+++ b/sammy/src/salmon/interface/fortran/DerivativeListHolder_I.f90
@@ -2,7 +2,7 @@
!! This file has been dynamically generated by Class Interface Xml (CIX)
!! DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
!! If changes need to occur, modify the appropriate CIX xml file
-!! Date Generated: Tue Apr 06 18:09:02 EDT 2021
+!! Date Generated: Fri Aug 20 14:10:56 EDT 2021
!! If any issues are experiences with this generated file that cannot be fixed
!! with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
!!/
@@ -34,6 +34,22 @@ real(C_DOUBLE) function f_DerivativeListHolder_getData(DerivativeListHolder_ptr,
integer(C_INT) :: iso;
logical(C_BOOL) :: current;
end function
+subroutine f_DerivativeListHolder_reserveColumns(DerivativeListHolder_ptr, row,maxCol,current ) BIND(C,name="DerivativeListHolder_reserveColumns")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DerivativeListHolder_ptr;
+ integer(C_INT) :: row;
+ integer(C_INT) :: maxCol;
+ logical(C_BOOL) :: current;
+end subroutine
+subroutine f_DerivativeListHolder_reserve(DerivativeListHolder_ptr, maxRow,maxCol,current ) BIND(C,name="DerivativeListHolder_reserve")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DerivativeListHolder_ptr;
+ integer(C_INT) :: maxRow;
+ integer(C_INT) :: maxCol;
+ logical(C_BOOL) :: current;
+end subroutine
subroutine f_DerivativeListHolder_clear(DerivativeListHolder_ptr ) BIND(C,name="DerivativeListHolder_clear")
use,intrinsic :: ISO_C_BINDING
implicit none
@@ -63,6 +79,18 @@ subroutine f_DerivativeListHolder_addSharedColumn(DerivativeListHolder_ptr, col,
integer(C_INT) :: col;
integer(C_INT) :: iso;
end subroutine
+subroutine f_DerivativeListHolder_setNotSetReturnsZero(DerivativeListHolder_ptr, empty ) BIND(C,name="DerivativeListHolder_setNotSetReturnsZero")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DerivativeListHolder_ptr;
+ logical(C_BOOL) :: empty;
+end subroutine
+subroutine f_DerivativeListHolder_setAccumulate(DerivativeListHolder_ptr, add ) BIND(C,name="DerivativeListHolder_setAccumulate")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DerivativeListHolder_ptr;
+ logical(C_BOOL) :: add;
+end subroutine
type(C_PTR) function f_DerivativeListHolder_initialize( )BIND(C,name="DerivativeListHolder_initialize")
use,intrinsic :: ISO_C_BINDING
implicit none
diff --git a/sammy/src/salmon/interface/fortran/DerivativeListHolder_M.f90 b/sammy/src/salmon/interface/fortran/DerivativeListHolder_M.f90
index 25d69068f..6cb8811c8 100644
--- a/sammy/src/salmon/interface/fortran/DerivativeListHolder_M.f90
+++ b/sammy/src/salmon/interface/fortran/DerivativeListHolder_M.f90
@@ -18,12 +18,18 @@ type DerivativeListHolder
procedure, pass(this) :: addDataOld => DerivativeListHolder_addDataOld
procedure, pass(this) :: getData => DerivativeListHolder_getData
procedure, pass(this) :: getDataOld => DerivativeListHolder_getDataOld
+ procedure, pass(this) :: reserveColumns => DerivativeListHolder_reserveColumns
+ procedure, pass(this) :: reserveColumnsOld => DerivativeListHolder_reserveColumnsOld
+ procedure, pass(this) :: reserve => DerivativeListHolder_reserve
+ procedure, pass(this) :: reserveOld => DerivativeListHolder_reserveOld
procedure, pass(this) :: clear => DerivativeListHolder_clear
procedure, pass(this) :: nullify => DerivativeListHolder_nullify
procedure, pass(this) :: nullifyOld => DerivativeListHolder_nullifyOld
procedure, pass(this) :: switchGrid => DerivativeListHolder_switchGrid
procedure, pass(this) :: getIsotopeForShared => DerivativeListHolder_getIsotopeForShared
procedure, pass(this) :: addSharedColumn => DerivativeListHolder_addSharedColumn
+ procedure, pass(this) :: setNotSetReturnsZero => DerivativeListHolder_setNotSetReturnsZero
+ procedure, pass(this) :: setAccumulate => DerivativeListHolder_setAccumulate
procedure, pass(this) :: initialize => DerivativeListHolder_initialize
procedure, pass(this) :: destroy => DerivativeListHolder_destroy
end type DerivativeListHolder
@@ -88,6 +94,42 @@ function DerivativeListHolder_getDataOld(this, row, col, iso) result(result2Retu
current = .false.
result2Return=f_DerivativeListHolder_getData(this%instance_ptr, row-1,col,iso-1,current)
end function
+subroutine DerivativeListHolder_reserveColumns(this, row, maxCol)
+ implicit none
+ class(DerivativeListHolder)::this
+ integer(C_INT)::row
+ integer(C_INT)::maxCol
+ logical(C_BOOL)::current
+ current=.true.
+ call f_DerivativeListHolder_reserveColumns(this%instance_ptr, row-1,maxCol+1,current)
+end subroutine
+subroutine DerivativeListHolder_reserveColumnsOld(this, row, maxCol)
+ implicit none
+ class(DerivativeListHolder)::this
+ integer(C_INT)::row
+ integer(C_INT)::maxCol
+ logical(C_BOOL)::current
+ current=.false.
+ call f_DerivativeListHolder_reserveColumns(this%instance_ptr, row-1,maxCol+1,current)
+end subroutine
+subroutine DerivativeListHolder_reserve(this, maxRow, maxCol)
+ implicit none
+ class(DerivativeListHolder)::this
+ integer(C_INT)::maxRow
+ integer(C_INT)::maxCol
+ logical(C_BOOL)::current
+ current=.true.
+ call f_DerivativeListHolder_reserve(this%instance_ptr, maxRow,maxCol+1,current)
+end subroutine
+subroutine DerivativeListHolder_reserveOld(this, maxRow, maxCol)
+ implicit none
+ class(DerivativeListHolder)::this
+ integer(C_INT)::maxRow
+ integer(C_INT)::maxCol
+ logical(C_BOOL)::current
+ current=.false.
+ call f_DerivativeListHolder_reserve(this%instance_ptr, maxRow,maxCol+1,current)
+end subroutine
subroutine DerivativeListHolder_clear(this)
implicit none
class(DerivativeListHolder)::this
@@ -126,6 +168,18 @@ subroutine DerivativeListHolder_addSharedColumn(this, col, iso)
integer(C_INT)::iso
call f_DerivativeListHolder_addSharedColumn(this%instance_ptr, col,iso-1)
end subroutine
+subroutine DerivativeListHolder_setNotSetReturnsZero(this, empty)
+ implicit none
+ class(DerivativeListHolder)::this
+ logical(C_BOOL)::empty
+ call f_DerivativeListHolder_setNotSetReturnsZero(this%instance_ptr, empty)
+end subroutine
+subroutine DerivativeListHolder_setAccumulate(this, add)
+ implicit none
+ class(DerivativeListHolder)::this
+ logical(C_BOOL)::add
+ call f_DerivativeListHolder_setAccumulate(this%instance_ptr, add)
+end subroutine
subroutine DerivativeListHolder_initialize(this)
implicit none
class(DerivativeListHolder) :: this
diff --git a/sammy/src/salmon/interface/fortran/GridData_I.f90 b/sammy/src/salmon/interface/fortran/GridData_I.f90
index 3b6109be7..96ed8dc0c 100644
--- a/sammy/src/salmon/interface/fortran/GridData_I.f90
+++ b/sammy/src/salmon/interface/fortran/GridData_I.f90
@@ -2,7 +2,7 @@
!! This file has been dynamically generated by Class Interface Xml (CIX)
!! DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
!! If changes need to occur, modify the appropriate CIX xml file
-!! Date Generated: Thu Jan 07 15:23:53 EST 2021
+!! Date Generated: Fri Aug 20 09:26:07 EDT 2021
!! If any issues are experiences with this generated file that cannot be fixed
!! with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
!!/
@@ -67,6 +67,18 @@ subroutine f_GridData_clearGrid(GridData_ptr ) BIND(C,name="GridData_clearGrid")
implicit none
type(C_PTR), value :: GridData_ptr;
end subroutine
+subroutine f_GridData_nullify(GridData_ptr ) BIND(C,name="GridData_nullify")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: GridData_ptr;
+end subroutine
+subroutine f_GridData_reserve(GridData_ptr, row,col ) BIND(C,name="GridData_reserve")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: GridData_ptr;
+ integer(C_INT) :: row;
+ integer(C_INT) :: col;
+end subroutine
subroutine f_GridData_addImplicitDerivs(GridData_ptr, grid ) BIND(C,name="GridData_addImplicitDerivs")
use,intrinsic :: ISO_C_BINDING
implicit none
diff --git a/sammy/src/salmon/interface/fortran/GridData_M.f90 b/sammy/src/salmon/interface/fortran/GridData_M.f90
index 040ca2b04..5e0d99d5c 100644
--- a/sammy/src/salmon/interface/fortran/GridData_M.f90
+++ b/sammy/src/salmon/interface/fortran/GridData_M.f90
@@ -2,7 +2,7 @@
!! This file has been dynamically generated by Class Interface Xml (CIX)
!! DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
!! If changes need to occur, modify the appropriate CIX xml file
-!! Date Generated: Thu Jan 07 15:23:53 EST 2021
+!! Date Generated: Fri Aug 20 09:26:07 EDT 2021
!! If any issues are experiences with this generated file that cannot be fixed
!! with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
!!/
@@ -23,6 +23,8 @@ type GridData
procedure, pass(this) :: getRowMax => GridData_getRowMax
procedure, pass(this) :: setRowMax => GridData_setRowMax
procedure, pass(this) :: clearGrid => GridData_clearGrid
+ procedure, pass(this) :: nullify => GridData_nullify
+ procedure, pass(this) :: reserve => GridData_reserve
procedure, pass(this) :: addImplicitDerivs => GridData_addImplicitDerivs
procedure, pass(this) :: getImplicitDerivs => GridData_getImplicitDerivs
procedure, pass(this) :: addImplicitParCov => GridData_addImplicitParCov
@@ -109,6 +111,18 @@ subroutine GridData_clearGrid(this)
class(GridData)::this
call f_GridData_clearGrid(this%instance_ptr)
end subroutine
+subroutine GridData_nullify(this)
+ implicit none
+ class(GridData)::this
+ call f_GridData_nullify(this%instance_ptr)
+end subroutine
+subroutine GridData_reserve(this, row, col)
+ implicit none
+ class(GridData)::this
+ integer(C_INT)::row
+ integer(C_INT)::col
+ call f_GridData_reserve(this%instance_ptr, row,col)
+end subroutine
subroutine GridData_addImplicitDerivs(this, grid)
implicit none
class(GridData)::this
diff --git a/sammy/src/salmon/tests/DerivativeListTest.cpp b/sammy/src/salmon/tests/DerivativeListTest.cpp
index 5759268e9..a32f41e7d 100644
--- a/sammy/src/salmon/tests/DerivativeListTest.cpp
+++ b/sammy/src/salmon/tests/DerivativeListTest.cpp
@@ -87,7 +87,6 @@ TEST(LinkedGridDataList, basic_data){
ASSERT_TRUE(list.isSharedColumn(i));
ASSERT_TRUE(!list.isSharedColumn(i+1));
}
- ASSERT_EQ(0, list.getLength());
// clear clears everything
list.clear();
@@ -186,6 +185,82 @@ TEST(LinkedGridDataList, copySharedInfo){
ASSERT_NO_THROW(listCopy.addData(2, 5, 2, 2));
}
+
+TEST(LinkedGridDataList, setToZeroOnEmpty){
+ sammy::DerivativeList list;
+
+ // shared columns are added and repored correctly
+ int j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ list.addSharedColumn(i, j);
+ j++;
+ if (j > 1) j = 0;
+ }
+
+ // add three grids
+ list.addGrid();
+ list.addGrid();
+
+ j = 0;
+ for (int i = 8; i >= 0; i-= 2){
+ for( int r = 5; r < 10; r++){
+ list.addData(r, i, j, i+r+20);
+ list.addData(r, i+1, 0, i+r+30);
+ list.addData(r, i+1, 1, i+r+40);
+ }
+ j++;
+ if (j > 1) j = 0;
+ }
+ list.addData(5, 40, 0, 40);
+ list.addData(5, 35, 0, 35);
+ ASSERT_NEAR(list.getData(5, 40,0), 40, 1e-5);
+ ASSERT_NEAR(list.getData(5, 35,0), 35, 1e-5);
+
+
+
+ j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ for( int r = 5; r < 10; r++){
+ ASSERT_NEAR(list.getData(r, i, j), i+r+20, 1e-5);
+ ASSERT_NEAR(list.getData(r, i+1, 0), i+r+30, 1e-5);
+ ASSERT_NEAR(list.getData(r, i+1, 1), i+r+40, 1e-5);
+ }
+ for( int r = 0; r < 5; r++){
+ ASSERT_THROW(list.getData(r, i, j), std::runtime_error);
+ ASSERT_THROW(list.getData(r,i+1,0), std::runtime_error);
+ ASSERT_THROW(list.getData(r,i+1,1), std::runtime_error);
+ }
+ j++;
+ if (j > 1) j = 0;
+ }
+
+ // now allow zero
+ list.setNotSetReturnsZero(true);
+ j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ for( int r = 0; r < 5; r++){
+ ASSERT_EQ(list.getData(r, i, j), 0.0);
+ ASSERT_EQ(list.getData(r,i+1,0), 0.0);
+ ASSERT_EQ(list.getData(r,i+1,1), 0.0);
+ }
+ j++;
+ if (j > 1) j = 0;
+ }
+
+ // nullify and test
+ list.nullify();
+ j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ for( int r = 5; r < 10; r++){
+ ASSERT_EQ(list.getData(r, i, j), 0.0);
+ ASSERT_EQ(list.getData(r,i+1,0), 0.0);
+ ASSERT_EQ(list.getData(r,i+1,1), 0.0);
+ }
+ j++;
+ if (j > 1) j = 0;
+ }
+}
+
TEST(LinkedGridDataListHolder, updateShared){
sammy::DerivativeListHolder list;
@@ -394,7 +469,7 @@ TEST(LinkedGridDataList, DerivativeListHolder){
ASSERT_TRUE(list.isSharedColumn(i));
ASSERT_TRUE(!list.isSharedColumn(i+1));
}
- ASSERT_EQ(0, list.getLength());
+ ASSERT_EQ(5, list.getLength());
ASSERT_EQ(5, list.getLength(false));
list.nullify(false);
@@ -402,8 +477,8 @@ TEST(LinkedGridDataList, DerivativeListHolder){
ASSERT_TRUE(list.isSharedColumn(i));
ASSERT_TRUE(!list.isSharedColumn(i+1));
}
- ASSERT_EQ(0, list.getLength());
- ASSERT_EQ(0, list.getLength(false));
+ ASSERT_EQ(5, list.getLength());
+ ASSERT_EQ(5, list.getLength(false));
// clear
list.clear();
@@ -415,5 +490,76 @@ TEST(LinkedGridDataList, DerivativeListHolder){
ASSERT_EQ(0, list.getLength(false));
}
+TEST(LinkedGridDataListHolder, setToZeroOnEmpty){
+ sammy::DerivativeListHolder list;
+
+ // shared columns are added and repored correctly
+ int j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ list.addSharedColumn(i, j);
+ j++;
+ if (j > 1) j = 0;
+ }
+
+ // add three grids
+ list.addGrid();
+ list.addGrid();
+
+ for (int ig = 0; ig < 1; ig++){
+ j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ for( int r = 5; r < 10; r++){
+ list.addData(r, i, j, i+r+20);
+ list.addData(r, i+1, 0, i+r+30);
+ list.addData(r, i+1, 1, i+r+40);
+ }
+ j++;
+ if (j > 1) j = 0;
+ }
+
+ if (ig == 0){
+ j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ for( int r = 0; r < 5; r++){
+ ASSERT_THROW(list.getData(r, i, j), std::runtime_error);
+ ASSERT_THROW(list.getData(r,i+1,0), std::runtime_error);
+ ASSERT_THROW(list.getData(r,i+1,1), std::runtime_error);
+ }
+ j++;
+ if (j > 1) j = 0;
+ }
+ // now allow zero
+ list.setNotSetReturnsZero(true);
+ }
+
+ j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ for( int r = 0; r < 5; r++){
+ ASSERT_EQ(list.getData(r, i, j), 0.0);
+ ASSERT_EQ(list.getData(r,i+1,0), 0.0);
+ ASSERT_EQ(list.getData(r,i+1,1), 0.0);
+ }
+ j++;
+ if (j > 1) j = 0;
+ }
+
+ // nullify and test
+ list.nullify();
+ j = 0;
+ for (int i = 0; i < 10; i+= 2){
+ for( int r = 5; r < 10; r++){
+ ASSERT_EQ(list.getData(r, i, j), 0.0);
+ ASSERT_EQ(list.getData(r,i+1,0), 0.0);
+ ASSERT_EQ(list.getData(r,i+1,1), 0.0);
+ }
+ j++;
+ if (j > 1) j = 0;
+ }
+
+ list.switchGrid();
+ }
+}
+
+
diff --git a/sammy/src/salmon/tests/GridDataTest.cpp b/sammy/src/salmon/tests/GridDataTest.cpp
index f063f7d41..1fdcbfd33 100644
--- a/sammy/src/salmon/tests/GridDataTest.cpp
+++ b/sammy/src/salmon/tests/GridDataTest.cpp
@@ -46,6 +46,14 @@ TEST(GridDataSetter,gridData){
}
}
+ // now nullify
+ grid.nullify();
+ for ( int i = 10; i < 20; i++ ){
+ for ( int j = 5; j < 20; j++){
+ ASSERT_NEAR(0.0, grid.getData(i,j), 1e-3);
+ }
+ }
+
// clear all data
grid.clearGrid();
for ( int i = 10; i < 20; i++ ){
@@ -55,6 +63,27 @@ TEST(GridDataSetter,gridData){
}
+ // and a reserve
+ sammy::GridData gridReserve;
+ gridReserve.reserve(20, 2);
+ for ( int i = 0; i < 20; i++ ){
+ for ( int j = 0; j < 2; j++){
+ ASSERT_NEAR(0.0, gridReserve.getData(i,j), 1e-3);
+ gridReserve.addData(i, j, 1.0);
+ }
+ }
+ gridReserve.reserve(25, 3);
+ for ( int i = 0; i < 20; i++ ){
+ for ( int j = 0; j < 2; j++){
+ ASSERT_NEAR(1.0, gridReserve.getData(i,j), 1e-3);
+ }
+ ASSERT_NEAR(0.0, gridReserve.getData(i,2), 1e-3);
+ }
+ for ( int i = 20; i < 25; i++ ){
+ for ( int j = 0; j < 3; j++){
+ ASSERT_NEAR(0.0, gridReserve.getData(i,j), 1e-3);
+ }
+ }
}
@@ -98,6 +127,32 @@ TEST(DataInfo,gridData){
ASSERT_THROW(grid.addData(1, -5, 4.4), std::runtime_error);
}
+TEST(notSetReturnsZero,gridData){
+ sammy::GridData grid;
+
+ ASSERT_THROW(grid.getData(5,7), std::runtime_error);
+ grid.setNotSetReturnsZero(true);
+ ASSERT_EQ(0.0, grid.getData(5,7));
+
+ grid.addData(5,7, 6.0);
+ ASSERT_NEAR(6.0, grid.getData(5,7), 1e-5);
+ grid.setNotSetReturnsZero(false);
+ ASSERT_NEAR(6.0, grid.getData(5,7), 1e-5);
+
+ ASSERT_THROW(grid.getData(5,8), std::runtime_error);
+
+ // and a copy
+ grid.setNotSetReturnsZero(true);
+ sammy::GridData gridCopy(grid);
+ ASSERT_EQ(0.0, grid.getData(5,8));
+
+ grid.setNotSetReturnsZero(false);
+ sammy::GridData gridCopy2(grid);
+ ASSERT_THROW(grid.getData(5,8), std::runtime_error);
+}
+
+
+
TEST(GridList, gridDataList){
sammy::GridDataList list;
@@ -196,4 +251,31 @@ TEST(GridData, getImplicitParCov){
checkImplictParCov(gridDataCopy.getImplicitParCov());
}
+TEST(notSetReturnsZero,gridDataList){
+ sammy::GridDataList gridList;
+
+ std::unique_ptr<sammy::GridData> grid = nemesis::make_unique<sammy::GridData>();
+ grid->setNotSetReturnsZero(true);
+ gridList.addGrid(grid);
+
+ ASSERT_THROW(gridList.getGrid(0)->getData(5,7), std::runtime_error);
+
+ gridList.setNotSetReturnsZero(true);
+ ASSERT_EQ(0.0, gridList.getGrid(0)->getData(5,7));
+
+ grid = nemesis::make_unique<sammy::GridData>();
+ grid->setNotSetReturnsZero(false);
+ gridList.addGrid(grid);
+ ASSERT_EQ(0.0, gridList.getGrid(1)->getData(5,7));
+
+ gridList.setNotSetReturnsZero(false);
+ ASSERT_THROW(gridList.getGrid(0)->getData(5,7), std::runtime_error);
+ ASSERT_THROW(gridList.getGrid(1)->getData(5,7), std::runtime_error);
+
+ gridList.setNotSetReturnsZero(true);
+ ASSERT_EQ(0.0, gridList.getGrid(0)->getData(5,7));
+ ASSERT_EQ(0.0, gridList.getGrid(1)->getData(5,7));
+}
+
+
diff --git a/sammy/src/smc/msmc0.f b/sammy/src/smc/msmc0.f
index c40bb99ea..8bb96e973 100644
--- a/sammy/src/smc/msmc0.f
+++ b/sammy/src/smc/msmc0.f
@@ -51,7 +51,7 @@ C *** Construct the energy scale
I2 = 1 + (Eh-El)/De
if (expData%getLength().gt.0) then
call expData%getGrid(grid, 1)
- call grid%clearGrid()
+ call grid%nullify()
else
call grid%initialize()
call expData%addGrid(grid)
@@ -72,7 +72,7 @@ C *** Read the energy scale from a file
11100 FORMAT (I6)
if (expData%getLength().gt.0) then
call expData%getGrid(grid, 1)
- call grid%clearGrid()
+ call grid%nullify()
else
call grid%initialize()
call expData%addGrid(grid)
@@ -248,7 +248,7 @@ C *** set energy scale if needed
IF (Kkkuse.EQ.1) THEN
if (expData%getLength().gt.0) then
call expData%getGrid(grid, 1)
- call grid%clearGrid()
+ call grid%nullify()
else
call grid%initialize()
call expData%addGrid(grid)
diff --git a/sammy/src/ssm/mssm18.f90 b/sammy/src/ssm/mssm18.f90
index 191454a15..dd3ebdb21 100644
--- a/sammy/src/ssm/mssm18.f90
+++ b/sammy/src/ssm/mssm18.f90
@@ -332,6 +332,7 @@ module ssm_18_m
Kk = Kk + 1
IF (dABS(auxGrid%getEnergy(K, expData)-Em).LT.De) THEN
val = derivs%getData(Kk, 0, 1)
+ call derivs%reserveColumns(Jj, Ndasig+Ndbsig)
call derivs%addData(Jj, 0, 1, val)
Theory(Jj) = val
IF (Ndasig.GT.0) THEN
@@ -360,6 +361,7 @@ module ssm_18_m
A = A/D
B = B/D
val = derivs%getData(Kk, 0, 1) * B + derivs%getData(Kk-1, 0, 1) * A
+ call derivs%reserveColumns(Jj, Ndasig+Ndbsig)
call derivs%addData(Jj, 0, 1, val)
Theory(Jj) = val
IF (Ndasig.GT.0) THEN
diff --git a/sammy/src/the/DerivativeHandler.cpp b/sammy/src/the/DerivativeHandler.cpp
index 93b07b700..cdc52c745 100644
--- a/sammy/src/the/DerivativeHandler.cpp
+++ b/sammy/src/the/DerivativeHandler.cpp
@@ -1,8 +1,9 @@
#include "DerivativeHandler.h"
namespace sammy{
- void DerivativeHandler::setUpList(SammyRMatrixParameters & params, int num){
- int numIso = params.getNumIso();
+
+ void DerivativeHandler::setUpList(SammyRMatrixParameters & params, AdjustedRadiusData & radii, int num){
+ int numIso = params.getNumIso();
if (numIso < num) numIso = num;
if (num == 1) numIso = 1; // numIso is sometimes redefined - why oh why
if (numIso <= 1) {
@@ -12,29 +13,98 @@ namespace sammy{
// add indices for resonance parameters
// they are shared across isotopes
- for ( int ires = 0; ires < params.getNumResonances(); ires++){
+ for ( int ires = 0; ires < params.getNumResonances(); ires++){
sammy::SammyResonanceInfo * resInfo = params.getResonanceInfo(ires);
- if (!resInfo->getIncludeInCalc()) continue;
- if (!resInfo->hasAnyVariedParams()) continue;
+ bool includeInCalc = true;
+
+ if (!resInfo->getIncludeInCalc()) includeInCalc = false;
+ if (!resInfo->hasAnyVariedParams()) includeInCalc = false;
+
+ int igr = resInfo->getSpinGroupIndex();
+ sammy::SammySpinGroupInfo *spinInfo = params.getSpinGroupInfo(igr);
+ if (!spinInfo->getIncludeInCalc()) includeInCalc = false;
- int igr = resInfo->getSpinGroupIndex();
- sammy::SammySpinGroupInfo *spinInfo = params.getSpinGroupInfo(igr);
- if (!spinInfo->getIncludeInCalc()) continue;
+ int iso = spinInfo->getIsotopeIndex();
+
+ // this allows legacy SAMMY to work. This shouldn't have been flagged
+ if (!includeInCalc) iso = 0;
+
+ int iflGam = spinInfo->getGammaWidthIndex();
+ if (iflGam > 0){
+ addSharedColumn(iflGam, iso);
+ }
int ifl = resInfo->getEnergyFitOption();
if (ifl > 0){
- addSharedColumn(ifl, spinInfo->getIsotopeIndex());
+ addSharedColumn(ifl, iso);
}
int ichan = spinInfo->getAllChannels();
for (int ic = 0; ic < ichan; ic++){
ifl = resInfo->getChannelFitOption(ic);
+ if (ifl == iflGam) continue;
+ if (ifl > 0){
+ addSharedColumn(ifl, iso);
+ }
+ }
+ }
+
+ // r-external
+ for (int iext = 0; iext < params.getNumRext(); iext++){
+ sammy::SammyRExternalInfo * resInfo = params.getRextInfo(iext);
+ int igr = resInfo->getGrp();
+ sammy::SammySpinGroupInfo * spinInfo = params.getSpinGroupInfo(igr);
+ int iso = spinInfo->getIsotopeIndex();
+
+ for ( int i = 1; i <= 7; i++){
+ int ifl = resInfo->getIflSammyIndex(i);
if (ifl > 0){
- addSharedColumn(ifl, spinInfo->getIsotopeIndex());
+ addSharedColumn(ifl, iso);
}
}
}
+ // radius info
+ int nn = radii.getNumRadInfo();
+ for (int ir = 0; ir < nn; ir++){
+ int iflTrue, iflEff;
+ iflTrue = radii.getTrueFitFlagByIndex(ir);
+ iflEff = radii.getEffFitFlagByIndex(ir);
+ if (radii.trueEqualToEff(ir)) iflTrue = 0;
+ if (radii.hasMatchingRadius()) iflTrue = 0;
+
+ if (iflEff <= 0 && iflTrue <= 0) continue;
+
+
+ if (radii.getNumGroups(ir) == 0) continue;
+ int igr = radii.getGroupIndex(ir, 0); // take istope from first group
+ sammy::SammySpinGroupInfo * spinInfo = params.getSpinGroupInfo(igr);
+ int iso = spinInfo->getIsotopeIndex();
+
+ if (iflTrue > 0){
+ addSharedColumn(iflTrue, iso);
+ }
+ if (iflEff > 0){
+ addSharedColumn(iflEff, iso);
+ }
+ }
+
+ // matching radius, add to first isotope
+ if (nn == 0 || radii.hasMatchingRadius()){
+ int ifl = radii.matchFitFlag();
+ if (ifl > 0){
+ addSharedColumn(ifl, 0);
+ }
+ }
+
+ // abundances
+ for (int iso = 0; iso < params.getNumIso(); iso++){
+ int ifl = params.getIsoInfo(iso)->getFitOption();
+ if (ifl > 0){
+ addSharedColumn(ifl, iso);
+ }
+ }
+
while ( getGridNumber() < numIso) addGrid();
}
@@ -54,6 +124,11 @@ namespace sammy{
}
}
+ void DerivativeHandler::reserveColumnsNs(int row, int ns, int maxCol, bool current){
+ int ipos = row * nnsig + ns;
+ reserveColumns(ipos, maxCol, current);
+ }
+
double DerivativeHandler::getSharedDataVal(int row, int col, bool current) const{
int posOur = getIsotopeForShared(col);
if (posOur < 0) posOur = 0;
@@ -120,7 +195,7 @@ namespace sammy{
}
double DerivativeHandler::getDataNs(int row, int ns, int col, int iso, bool current) const{
- int ipos = row * nnsig + ns;
+ int ipos = row * nnsig + ns;
return getData(ipos, col, iso, current);
}
}
diff --git a/sammy/src/the/DerivativeHandler.h b/sammy/src/the/DerivativeHandler.h
index b1d0e711f..7ee9d4c18 100644
--- a/sammy/src/the/DerivativeHandler.h
+++ b/sammy/src/the/DerivativeHandler.h
@@ -3,6 +3,7 @@
#include "salmon/DerivativeList.h"
#include "endf/SammyRMatrixParameters.h"
+#include "endf/AdjustedRadiusData.h"
namespace sammy{
@@ -57,8 +58,8 @@ namespace sammy{
*
* @param params the resonance parameter information
* @param num the number of isotopes
- */
- void setUpList(SammyRMatrixParameters & params, int num=0);
+ */
+ void setUpList(SammyRMatrixParameters & params, AdjustedRadiusData & radii, int num=0);
/**
* Set the data for the indicated row to zero
@@ -132,6 +133,16 @@ namespace sammy{
*/
void setNnsig(int nnsig);
+
+ /**
+ * Make sure the indicated row as at least maxCol data.
+ * If not set, additional columns are set to zero
+ *
+ * @param row the row for which to set the data
+ * @param maxCol the maximum number of columns
+ */
+ void reserveColumnsNs(int row, int ns, int maxCol, bool current = true);
+
/**
* Same as getSharedDataVal, except return the value for row=((row-1)*getNnnsig() +ns)
*
diff --git a/sammy/src/the/interface/cix/DerivativeHandler.cpp2f.xml b/sammy/src/the/interface/cix/DerivativeHandler.cpp2f.xml
index 2119ed6fb..600de7fb9 100644
--- a/sammy/src/the/interface/cix/DerivativeHandler.cpp2f.xml
+++ b/sammy/src/the/interface/cix/DerivativeHandler.cpp2f.xml
@@ -5,6 +5,7 @@
<class name="DerivativeHandler" parent="DerivativeListHolder">
<method name="setUpList">
<param name="params" type="SammyRMatrixParameters"/>
+ <param name="radii" type="AdjustedRadiusData"/>
<param name="num" type="int"/>
</method>
<method name="setToZero">
@@ -52,6 +53,12 @@
<param name="value" type="double"/>
<param name="current" type="bool"/>
</method>
+ <method name="reserveColumnsNs">
+ <param name="row" type="int" offset="-1"/>
+ <param name="ns" type="int" offset="-1"/>
+ <param name="maxCol" type="int" offset="+1"/>
+ <param name="current" type="bool"/>
+ </method>
<method name="addDataNs">
<param name="row" type="int" offset="-1"/>
<param name="ns" type="int" offset="-1"/>
diff --git a/sammy/src/the/interface/cpp/DerivativeHandlerInterface.cpp b/sammy/src/the/interface/cpp/DerivativeHandlerInterface.cpp
index 054ace377..bf20c2439 100644
--- a/sammy/src/the/interface/cpp/DerivativeHandlerInterface.cpp
+++ b/sammy/src/the/interface/cpp/DerivativeHandlerInterface.cpp
@@ -2,16 +2,16 @@
* This file has been dynamically generated by Class Interface Xml (CIX)
* DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
* If changes need to occur, modify the appropriate CIX xml file
-* Date Generated: Mon Apr 26 18:06:30 EDT 2021
+* Date Generated: Fri Aug 20 14:16:52 EDT 2021
* If any issues are experiences with this generated file that cannot be fixed
* with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
*/
#include <string.h>
#include "DerivativeHandlerInterface.h"
using namespace sammy;
-void DerivativeHandler_setUpList(void * DerivativeHandler_ptr,SammyRMatrixParameters * params,int * num)
+void DerivativeHandler_setUpList(void * DerivativeHandler_ptr,SammyRMatrixParameters * params,AdjustedRadiusData * radii,int * num)
{
- ((DerivativeHandler*)DerivativeHandler_ptr)->setUpList(*params,*num);
+ ((DerivativeHandler*)DerivativeHandler_ptr)->setUpList(*params,*radii,*num);
}
void DerivativeHandler_setToZero(void * DerivativeHandler_ptr,int * row,int * maxIfl,bool * current)
@@ -64,14 +64,19 @@ void DerivativeHandler_setSharedValNs(void * DerivativeHandler_ptr,int * row,int
((DerivativeHandler*)DerivativeHandler_ptr)->setSharedValNs(*row,*ns,*col,*value,*current);
}
-void DerivativeHandler_addDataNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,int * index,double * value,bool * current)
+void DerivativeHandler_reserveColumnsNs(void * DerivativeHandler_ptr,int * row,int * ns,int * maxCol,bool * current)
{
- ((DerivativeHandler*)DerivativeHandler_ptr)->addDataNs(*row,*ns,*col,*index,*value,*current);
+ ((DerivativeHandler*)DerivativeHandler_ptr)->reserveColumnsNs(*row,*ns,*maxCol,*current);
}
-double DerivativeHandler_getDataNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,int * index,bool * current)
+void DerivativeHandler_addDataNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,int * iso,double * value,bool * current)
{
- return ((DerivativeHandler*)DerivativeHandler_ptr)->getDataNs(*row,*ns,*col,*index,*current);
+ ((DerivativeHandler*)DerivativeHandler_ptr)->addDataNs(*row,*ns,*col,*iso,*value,*current);
+}
+
+double DerivativeHandler_getDataNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,int * iso,bool * current)
+{
+ return ((DerivativeHandler*)DerivativeHandler_ptr)->getDataNs(*row,*ns,*col,*iso,*current);
}
void* DerivativeHandler_initialize()
diff --git a/sammy/src/the/interface/cpp/DerivativeHandlerInterface.h b/sammy/src/the/interface/cpp/DerivativeHandlerInterface.h
index 243e1e5f7..808fde4fc 100644
--- a/sammy/src/the/interface/cpp/DerivativeHandlerInterface.h
+++ b/sammy/src/the/interface/cpp/DerivativeHandlerInterface.h
@@ -2,7 +2,7 @@
* This file has been dynamically generated by Class Interface Xml (CIX)
* DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
* If changes need to occur, modify the appropriate CIX xml file
-* Date Generated: Mon Apr 26 18:06:30 EDT 2021
+* Date Generated: Fri Aug 20 14:16:51 EDT 2021
* If any issues are experiences with this generated file that cannot be fixed
* with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
*/
@@ -13,7 +13,7 @@ using namespace sammy;
#ifdef __cplusplus
extern "C" {
#endif
-void DerivativeHandler_setUpList(void * DerivativeHandler_ptr,SammyRMatrixParameters * params,int * num);
+void DerivativeHandler_setUpList(void * DerivativeHandler_ptr,SammyRMatrixParameters * params,AdjustedRadiusData * radii,int * num);
void DerivativeHandler_setToZero(void * DerivativeHandler_ptr,int * row,int * maxIfl,bool * current);
double DerivativeHandler_getSharedDataVal(void * DerivativeHandler_ptr,int * row,int * col,bool * current);
void DerivativeHandler_setSharedDataVal(void * DerivativeHandler_ptr,int * row,int * col,double * value,bool * current);
@@ -24,8 +24,9 @@ int DerivativeHandler_getNnnsig(void * DerivativeHandler_ptr);
void DerivativeHandler_setNnsig(void * DerivativeHandler_ptr,int * nnsig);
double DerivativeHandler_getSharedValNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,bool * current);
void DerivativeHandler_setSharedValNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,double * value,bool * current);
-void DerivativeHandler_addDataNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,int * index,double * value,bool * current);
-double DerivativeHandler_getDataNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,int * index,bool * current);
+void DerivativeHandler_reserveColumnsNs(void * DerivativeHandler_ptr,int * row,int * ns,int * maxCol,bool * current);
+void DerivativeHandler_addDataNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,int * iso,double * value,bool * current);
+double DerivativeHandler_getDataNs(void * DerivativeHandler_ptr,int * row,int * ns,int * col,int * iso,bool * current);
void* DerivativeHandler_initialize();
void DerivativeHandler_destroy(void * DerivativeHandler_ptr);
#ifdef __cplusplus
diff --git a/sammy/src/the/interface/fortran/DerivativeHandler_I.f90 b/sammy/src/the/interface/fortran/DerivativeHandler_I.f90
index 88e3a4467..00e30e462 100644
--- a/sammy/src/the/interface/fortran/DerivativeHandler_I.f90
+++ b/sammy/src/the/interface/fortran/DerivativeHandler_I.f90
@@ -2,18 +2,19 @@
!! This file has been dynamically generated by Class Interface Xml (CIX)
!! DO NOT MODIFY THIS FILE -- CHANGES WILL BE OVERWRITTEN UPON REGENERATION
!! If changes need to occur, modify the appropriate CIX xml file
-!! Date Generated: Mon Apr 26 18:06:30 EDT 2021
+!! Date Generated: Fri Aug 20 14:16:52 EDT 2021
!! If any issues are experiences with this generated file that cannot be fixed
!! with adjustment of the CIX xml file, please contact Robert A. Lefebvre, raq@ornl.gov
!!/
module DerivativeHandler_I
use, intrinsic :: ISO_C_BINDING
interface
-subroutine f_DerivativeHandler_setUpList(DerivativeHandler_ptr, params,num ) BIND(C,name="DerivativeHandler_setUpList")
+subroutine f_DerivativeHandler_setUpList(DerivativeHandler_ptr, params,radii,num ) BIND(C,name="DerivativeHandler_setUpList")
use,intrinsic :: ISO_C_BINDING
implicit none
type(C_PTR), value :: DerivativeHandler_ptr;
type(C_PTR), value :: params;
+ type(C_PTR), value :: radii;
integer(C_INT) :: num;
end subroutine
subroutine f_DerivativeHandler_setToZero(DerivativeHandler_ptr, row,maxIfl,current ) BIND(C,name="DerivativeHandler_setToZero")
@@ -92,6 +93,15 @@ subroutine f_DerivativeHandler_setSharedValNs(DerivativeHandler_ptr, row,ns,col,
real(C_DOUBLE) :: value;
logical(C_BOOL) :: current;
end subroutine
+subroutine f_DerivativeHandler_reserveColumnsNs(DerivativeHandler_ptr, row,ns,maxCol,current ) BIND(C,name="DerivativeHandler_reserveColumnsNs")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DerivativeHandler_ptr;
+ integer(C_INT) :: row;
+ integer(C_INT) :: ns;
+ integer(C_INT) :: maxCol;
+ logical(C_BOOL) :: current;
+end subroutine
subroutine f_DerivativeHandler_addDataNs(DerivativeHandler_ptr, row,ns,col,iso,value,current ) BIND(C,name="DerivativeHandler_addDataNs")
use,intrinsic :: ISO_C_BINDING
implicit none
diff --git a/sammy/src/the/interface/fortran/DerivativeHandler_M.f90 b/sammy/src/the/interface/fortran/DerivativeHandler_M.f90
index c220f1d8f..37c2a80b9 100644
--- a/sammy/src/the/interface/fortran/DerivativeHandler_M.f90
+++ b/sammy/src/the/interface/fortran/DerivativeHandler_M.f90
@@ -11,6 +11,7 @@ use, intrinsic :: ISO_C_BINDING
use DerivativeHandler_I
use DerivativeListHolder_M
use SammyRMatrixParameters_M
+use AdjustedRadiusData_M
type , extends(DerivativeListHolder) :: DerivativeHandler
contains
procedure, pass(this) :: setUpList => DerivativeHandler_setUpList
@@ -29,6 +30,8 @@ type , extends(DerivativeListHolder) :: DerivativeHandler
procedure, pass(this) :: getSharedValNsOld => DerivativeHandler_getSharedValNsOld
procedure, pass(this) :: setSharedValNs => DerivativeHandler_setSharedValNs
procedure, pass(this) :: setSharedValNsOld => DerivativeHandler_setSharedValNsOld
+ procedure, pass(this) :: reserveColumnsNs => DerivativeHandler_reserveColumnsNs
+ procedure, pass(this) :: reserveColumnsNsOld => DerivativeHandler_reserveColumnsNsOld
procedure, pass(this) :: addDataNs => DerivativeHandler_addDataNs
procedure, pass(this) :: addDataNsOld => DerivativeHandler_addDataNsOld
procedure, pass(this) :: getDataNs => DerivativeHandler_getDataNs
@@ -40,12 +43,13 @@ type , extends(DerivativeListHolder) :: DerivativeHandler
procedure, pass(this) :: destroy => DerivativeHandler_destroy
end type DerivativeHandler
contains
-subroutine DerivativeHandler_setUpList(this, params, num)
+subroutine DerivativeHandler_setUpList(this, params, radii, num)
implicit none
class(DerivativeHandler)::this
class(SammyRMatrixParameters)::params
+ class(AdjustedRadiusData)::radii
integer(C_INT)::num
- call f_DerivativeHandler_setUpList(this%instance_ptr, params%instance_ptr,num)
+ call f_DerivativeHandler_setUpList(this%instance_ptr, params%instance_ptr, radii%instance_ptr, num)
end subroutine
subroutine DerivativeHandler_setToZero(this, row, maxIfl)
implicit none
@@ -187,6 +191,26 @@ subroutine DerivativeHandler_setSharedValNsOld(this, row, ns, col, value)
current=.false.
call f_DerivativeHandler_setSharedValNs(this%instance_ptr, row-1,ns-1,col,value,current)
end subroutine
+subroutine DerivativeHandler_reserveColumnsNs(this, row, ns, maxCol)
+ implicit none
+ class(DerivativeHandler)::this
+ integer(C_INT)::row
+ integer(C_INT)::ns
+ integer(C_INT)::maxCol
+ logical(C_BOOL)::current
+ current = .true.
+ call f_DerivativeHandler_reserveColumnsNs(this%instance_ptr, row-1,ns-1,maxCol+1,current)
+end subroutine
+subroutine DerivativeHandler_reserveColumnsNsOld(this, row, ns, maxCol)
+ implicit none
+ class(DerivativeHandler)::this
+ integer(C_INT)::row
+ integer(C_INT)::ns
+ integer(C_INT)::maxCol
+ logical(C_BOOL)::current
+ current = .false.
+ call f_DerivativeHandler_reserveColumnsNs(this%instance_ptr, row-1,ns-1,maxCol+1,current)
+end subroutine
subroutine DerivativeHandler_addDataNs(this, row, ns, col, iso, value)
implicit none
class(DerivativeHandler)::this
@@ -264,18 +288,19 @@ subroutine DerivativeHandler_addCalculatedData(this, row, nnsig, ndasig, ndbsig,
ourIso = iso
if (ourIso.lt.0) ourIso = 1
do Jsig = 1,nnsig
+ call this%reserveColumnsNs(row, Jsig, Ndasig+Ndbsig)
call this%addDataNs(row, Jsig, 0, ourIso, Sigx(Jsig))
DO Iipar=1,Ndasig
isop = -1 ! indicate the shared value is to be set
if (iso.ge.0) then
isop = this%getIsotopeForShared(Iipar)
if (isop.le.0) isop = 1 ! for one-isotope problems we don't use shared column
- end if
+ end if
if (iso.eq.isop) then
call this%setSharedValNs(row, Jsig, Iipar, Dasigx(jsig,Iipar))
end if
end do
- DO Iipar=1,Ndbsig
+ DO Iipar=1,Ndbsig
call this%addDataNs(row, Jsig, Iipar + Ndasig, ourIso, Dbsigx(Jsig,Iipar))
end do
end do
@@ -297,7 +322,7 @@ subroutine DerivativeHandler_getCalculatedData(this, row, nnsig, ndasig, ndbsig,
DO Iipar=0,Ndasig + Ndbsig
sharedIso = this%getIsotopeForShared(Iipar)
if (sharedIso.le.0) sharedIso = 1
- if (iso.gt.0) sharedIso = iso
+ if (iso.gt.0) sharedIso = iso
val = this%getDataNs(row, Jsig, Iipar, sharedIso)
if (Iipar.eq.0) then
Sigx(Jsig) = val
@@ -325,7 +350,7 @@ subroutine DerivativeHandler_getCalculatedDataOld(this, row, nnsig, ndasig, ndbs
DO Iipar=0,Ndasig + Ndbsig
sharedIso = this%getIsotopeForShared(Iipar)
if (sharedIso.le.0) sharedIso = 1
- if (iso.gt.0) sharedIso = iso
+ if (iso.gt.0) sharedIso = iso
val = this%getDataNsOld(row, Jsig, Iipar, sharedIso)
if (Iipar.eq.0) then
Sigx(Jsig) = val
diff --git a/sammy/src/xct/mxct02.f90 b/sammy/src/xct/mxct02.f90
index 22aa1f17a..96969d90f 100644
--- a/sammy/src/xct/mxct02.f90
+++ b/sammy/src/xct/mxct02.f90
@@ -99,7 +99,7 @@ module xct2_m
call derivs%addSharedColumn(Iipar, 1)
end do
end if
- call derivs%setUpList(resParData, Iq_Iso)
+ call derivs%setUpList(resParData, radFitFlags, Iq_Iso)
IF (Iw.EQ.1.or.Ksitmp.gt.0) THEN
call derivsSelf%nullify()
@@ -109,7 +109,7 @@ module xct2_m
call derivsSelf%addSharedColumn(Iipar, 1)
end do
end if
- call derivsSelf%setUpList(resParData, Iq_Iso)
+ call derivsSelf%setUpList(resParData, radFitFlags, Iq_Iso)
end if
CALL Zero_Integer (Isopar, Ndasig)
--
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