diff --git a/sammy/src/clm/CrystalLatticeBroadening_M.f90 b/sammy/src/clm/CrystalLatticeBroadening_M.f90
index d19fad46a443bf9f2ca18899a381859a121128f1..fe48d47b708f15af5d472706b2aed9bb349e66d1 100644
--- a/sammy/src/clm/CrystalLatticeBroadening_M.f90
+++ b/sammy/src/clm/CrystalLatticeBroadening_M.f90
@@ -101,16 +101,14 @@ subroutine CrystalLatticeBroadening_broaden(this)
class(CrystalLatticeBroadening) :: this
integer::ndatb
- type(DerivativeHandler)::data
+
+ call FreeGasDopplerBroadening_broaden(this)
! reserve the data
ndatb = this%getNumEnergyBroadened()
- call this%getData(data)
- call data%nullify()
- call data%reserve(ndatb*data%getNnnsig(), this%numPar+1)
if( this%hasSelf) then
call this%dataSelf%nullify()
- call this%dataSelf%reserve(ndatb*this%dataSelf%getNnnsig(), this%numPar+1)
+ call this%dataSelf%reserve(ndatb*this%dataSelf%getNnnsig(), this%getNumParams()+1)
end if
end subroutine
diff --git a/sammy/src/clm/mclm8a.f90 b/sammy/src/clm/mclm8a.f90
index 6e878dc33ccd4838be2655b71f1faef33e4bedce..129246c46728076b6b394764cd50ff2d5d22dd16 100644
--- a/sammy/src/clm/mclm8a.f90
+++ b/sammy/src/clm/mclm8a.f90
@@ -42,7 +42,7 @@ module Qtrap_Clm_m
irow = calc%getCurrentPos()
Na = derivs%getNnnsig()
call tmpCalc%setNnsig(Na)
- call tmpCalc%reserve(Na, calc%numPar+1)
+ call tmpCalc%reserve(Na, calc%getNumParams()+1)
!
Lstart = 1
Jmax = 10
@@ -90,7 +90,7 @@ module Qtrap_Clm_m
E_Prime = Xxa + Half*Del
!
! *** Take half of what's already there
- do ipar = 0, calc%numPar
+ do ipar = 0, calc%getNumParams()
do N = 1, Na
val = tmpCalc%getDataNs(1, N, ipar, 1)*Half
if (val.eq.0.0d0) cycle
@@ -140,7 +140,7 @@ module Qtrap_Clm_m
accu = .true.
call derivs%setAccumulate(accu)
- do ipar = 0, calc%numPar
+ do ipar = 0, calc%getNumParams()
do N = 1, Na
val = tmpCalc%getDataNs(1, N, ipar, 1)
if (val.eq.0.0d0) cycle
@@ -163,7 +163,7 @@ module Qtrap_Clm_m
IF (calc%Mode_S_Norm.EQ.0) THEN
ELSE IF (calc%Mode_S_Norm.EQ.1) THEN
Yy = (One-Sel)/(C_Norm-Sel)
- do ipar = 0, calc%numPar
+ do ipar = 0, calc%getNumParams()
do N = 1, Na
val = Yy * derivs%getDataNs( irow, N, Ipar, Isox)
if (val.eq.0.0d0) cycle
@@ -230,7 +230,7 @@ module Qtrap_Clm_m
END IF
! update cross section (ipar=0) as well as derivatives
- do Ipar = 0, calc%numPar
+ do Ipar = 0, calc%getNumParams()
DO N=1,Na
L = 0
val = 0.0d0
@@ -308,7 +308,7 @@ module Qtrap_Clm_m
! ***
! update cross section (ipar=0) as well as derivatives
- Do Ipar = 0, calc%numPar
+ Do Ipar = 0, calc%getNumParams()
DO N=1,Na
L = 0
val = 0.0d0
diff --git a/sammy/src/convolution/DopplerAndResolutionBroadener.cpp b/sammy/src/convolution/DopplerAndResolutionBroadener.cpp
index 97f6119705e4ec7a01cefc25540a7b70f314398a..b972d63708767abc1e13c7ae40acd1687e0de60c 100644
--- a/sammy/src/convolution/DopplerAndResolutionBroadener.cpp
+++ b/sammy/src/convolution/DopplerAndResolutionBroadener.cpp
@@ -12,6 +12,7 @@ DopplerAndResolutionBroadener::DopplerAndResolutionBroadener(DerivativeHandler &
numPerEner = 1;
posUn = posBroad = 0;
offUn = offBroad = 0;
+ numParams = 0;
if( !(list.getLength() > 0)) throw std::runtime_error( "We need at least one energy grid in order to broaden");
unGrid = 0;
broadGrid = 0;
@@ -136,8 +137,24 @@ void DopplerAndResolutionBroadener::insertEnergyBroadened(int pos){
}
-void DopplerAndResolutionBroadener::broaden(bool makebroadGrid){}
+void DopplerAndResolutionBroadener::broaden(bool makebroadGrid){
+ // reserve the data
+ int ndatb = getNumEnergyBroadened();
+ handler.nullify();
+ handler.reserve(ndatb*handler.getNnnsig(), numParams+1);
+}
+void DopplerAndResolutionBroadener::transferUnbroadened(int ipos, int iso){
+ int nsig = handler.getNnnsig();
+ for (int ipar = 0; ipar < numParams+1; ipar++){
+ for (int n = 0; n < nsig; n++){
+ double val = handler.getDataNs(ipos, n, ipar, iso, false);
+ if (val != 0.0){
+ handler.addDataNs(currentPos, n, ipar, iso, val);
+ }
+ }
+ }
+}
int DopplerAndResolutionBroadener::getEmInUnbroadened(double em, int istart) const{
int nener = getNumEnergyUnbroadened();
@@ -248,7 +265,7 @@ void DopplerAndResolutionBroadener::ensureWorkGridLength(int length){
}
}
-void DopplerAndResolutionBroadener::setupBroadnener(bool moreBroadening){
+void DopplerAndResolutionBroadener::setupBroadnener(bool moreBroadening, int num){
const std::unique_ptr<GridData> & grid = gridList.getGrid(0);
int numcro = 1;
int ipos = 0;
@@ -271,6 +288,8 @@ void DopplerAndResolutionBroadener::setupBroadnener(bool moreBroadening){
else{
setBroadenedGrid(0,ipos); // if last broadening it is on the experimental grid
}
+
+ numParams = num;
}
void DopplerAndResolutionBroadener::setXoefWeights(int index){
diff --git a/sammy/src/convolution/DopplerAndResolutionBroadener.h b/sammy/src/convolution/DopplerAndResolutionBroadener.h
index 170fbd6849064af83fb771e5f8cc62bb105c7f81..4e5224b874466be42fc8f10cdf671ff6aac34543 100644
--- a/sammy/src/convolution/DopplerAndResolutionBroadener.h
+++ b/sammy/src/convolution/DopplerAndResolutionBroadener.h
@@ -259,8 +259,9 @@ public:
* Set up the grid
*
* @param moreBroadening true if more broadening is to happen after
+ * @param the number of parameters that have derivatives
*/
- void setupBroadnener(bool moreBroadening);
+ void setupBroadnener(bool moreBroadening, int num);
/**
* Indicate where broadenend data actually start on the
@@ -282,6 +283,23 @@ public:
*/
int getLength() const { return length;}
+ /**
+ * Get the number of parameters for which derivatives exist
+ * @return the number of parameters for which derivatives exist
+ */
+ int getNumParams() const { return numParams; }
+
+ /**
+ * Transfer the unbroadened data unchanged to the broadened
+ * data array.
+ * The broadened data will be storted at position
+ * getCurrentPos() and the unbroadened data are retrieved from
+ * ipos.
+ *
+ * @param ipos the position of the unbroadened data
+ * @param iso the isotope for which to transfer the data
+ */
+ void transferUnbroadened(int ipos, int iso);
private:
void ensureWorkGridLength(int length);
@@ -302,6 +320,8 @@ private:
int integralStart, integralPts;
+ int numParams;
+
int currentPos;
int length;
};
diff --git a/sammy/src/convolution/interface/cix/DopplerAndResolutionBroadener.cpp2f.xml b/sammy/src/convolution/interface/cix/DopplerAndResolutionBroadener.cpp2f.xml
index 3fb977f258779bbe894e24fe7b3027dcc140c3e6..21fe0cd08207b16b73822cad9b86ce724a46467e 100644
--- a/sammy/src/convolution/interface/cix/DopplerAndResolutionBroadener.cpp2f.xml
+++ b/sammy/src/convolution/interface/cix/DopplerAndResolutionBroadener.cpp2f.xml
@@ -91,7 +91,9 @@
</method>
<method name="setupBroadnener">
<param name="moreBroadening" type="bool"/>
+ <param name="num" type="int"/>
</method>
+ <method name="getNumParams" return_type="int"/>
<method name="updateBroadenedOffset">
<param name="offSet" type="int" offset="-1"/>
@@ -103,6 +105,11 @@
<method name="getLength" return_type="int"/>
<method name="broaden"/>
+
+ <method name="transferUnbroadened">
+ <param name="ipos" type="int" offset="-1"/>
+ <param name="iso" type="int" offset="-1"/>
+ </method>
</class>
</generate>
diff --git a/sammy/src/convolution/interface/cix/DopplerBroadening.cpp2f.xml b/sammy/src/convolution/interface/cix/DopplerBroadening.cpp2f.xml
index 2a565e82d6dbf336883530ba67133ca3686f8d6d..423d51c66794a94a91d00711967250be3c4a26f1 100644
--- a/sammy/src/convolution/interface/cix/DopplerBroadening.cpp2f.xml
+++ b/sammy/src/convolution/interface/cix/DopplerBroadening.cpp2f.xml
@@ -21,5 +21,7 @@
<method name="setBrdLim">
<param name="b" type="double"/>
</method>
+
+ <method name="broaden"/>
</class>
</generate>
diff --git a/sammy/src/convolution/interface/cpp/DopplerAndResolutionBroadenerInterface.cpp b/sammy/src/convolution/interface/cpp/DopplerAndResolutionBroadenerInterface.cpp
index 708cf7c72bce00b93eecbf4252297ed00b985d20..a28322e557405473b2030db4cdebbfef7d40cf7b 100644
--- a/sammy/src/convolution/interface/cpp/DopplerAndResolutionBroadenerInterface.cpp
+++ b/sammy/src/convolution/interface/cpp/DopplerAndResolutionBroadenerInterface.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: Fri Feb 11 16:55:04 EST 2022
+* Date Generated: Tue Apr 19 09:05:33 EDT 2022
* 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
*/
@@ -134,9 +134,14 @@ void DopplerAndResolutionBroadener_setXoefWeights(void * DopplerAndResolutionBro
((DopplerAndResolutionBroadener*)DopplerAndResolutionBroadener_ptr)->setXoefWeights(*index);
}
-void DopplerAndResolutionBroadener_setupBroadnener(void * DopplerAndResolutionBroadener_ptr,bool * moreBroadening)
+void DopplerAndResolutionBroadener_setupBroadnener(void * DopplerAndResolutionBroadener_ptr,bool * moreBroadening,int * num)
{
- ((DopplerAndResolutionBroadener*)DopplerAndResolutionBroadener_ptr)->setupBroadnener(*moreBroadening);
+ ((DopplerAndResolutionBroadener*)DopplerAndResolutionBroadener_ptr)->setupBroadnener(*moreBroadening,*num);
+}
+
+int DopplerAndResolutionBroadener_getNumParams(void * DopplerAndResolutionBroadener_ptr)
+{
+ return ((DopplerAndResolutionBroadener*)DopplerAndResolutionBroadener_ptr)->getNumParams();
}
void DopplerAndResolutionBroadener_updateBroadenedOffset(void * DopplerAndResolutionBroadener_ptr,int * offSet)
@@ -159,6 +164,11 @@ void DopplerAndResolutionBroadener_broaden(void * DopplerAndResolutionBroadener_
((DopplerAndResolutionBroadener*)DopplerAndResolutionBroadener_ptr)->broaden();
}
+void DopplerAndResolutionBroadener_transferUnbroadened(void * DopplerAndResolutionBroadener_ptr,int * ipos,int * iso)
+{
+ ((DopplerAndResolutionBroadener*)DopplerAndResolutionBroadener_ptr)->transferUnbroadened(*ipos,*iso);
+}
+
void DopplerAndResolutionBroadener_destroy(void * DopplerAndResolutionBroadener_ptr)
{
delete (DopplerAndResolutionBroadener*)DopplerAndResolutionBroadener_ptr;
diff --git a/sammy/src/convolution/interface/cpp/DopplerAndResolutionBroadenerInterface.h b/sammy/src/convolution/interface/cpp/DopplerAndResolutionBroadenerInterface.h
index e517e2cb68b1c13d066c49fc10b17ac7f9a3a917..090ad8ab3feca83171217855840ef2823ff3f867 100644
--- a/sammy/src/convolution/interface/cpp/DopplerAndResolutionBroadenerInterface.h
+++ b/sammy/src/convolution/interface/cpp/DopplerAndResolutionBroadenerInterface.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: Fri Feb 11 16:55:04 EST 2022
+* Date Generated: Tue Apr 19 09:05:33 EDT 2022
* 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
*/
@@ -39,11 +39,13 @@ void DopplerAndResolutionBroadener_nullifyWorkGrid(void * DopplerAndResolutionBr
double DopplerAndResolutionBroadener_getWorkData(void * DopplerAndResolutionBroadener_ptr,int * index,int * row,int * col);
void DopplerAndResolutionBroadener_setWorkData(void * DopplerAndResolutionBroadener_ptr,int * index,int * row,int * col,double * val);
void DopplerAndResolutionBroadener_setXoefWeights(void * DopplerAndResolutionBroadener_ptr,int * index);
-void DopplerAndResolutionBroadener_setupBroadnener(void * DopplerAndResolutionBroadener_ptr,bool * moreBroadening);
+void DopplerAndResolutionBroadener_setupBroadnener(void * DopplerAndResolutionBroadener_ptr,bool * moreBroadening,int * num);
+int DopplerAndResolutionBroadener_getNumParams(void * DopplerAndResolutionBroadener_ptr);
void DopplerAndResolutionBroadener_updateBroadenedOffset(void * DopplerAndResolutionBroadener_ptr,int * offSet);
void DopplerAndResolutionBroadener_setLength(void * DopplerAndResolutionBroadener_ptr,int * l);
int DopplerAndResolutionBroadener_getLength(void * DopplerAndResolutionBroadener_ptr);
void DopplerAndResolutionBroadener_broaden(void * DopplerAndResolutionBroadener_ptr);
+void DopplerAndResolutionBroadener_transferUnbroadened(void * DopplerAndResolutionBroadener_ptr,int * ipos,int * iso);
void DopplerAndResolutionBroadener_destroy(void * DopplerAndResolutionBroadener_ptr);
#ifdef __cplusplus
}
diff --git a/sammy/src/convolution/interface/cpp/DopplerBroadeningInterface.cpp b/sammy/src/convolution/interface/cpp/DopplerBroadeningInterface.cpp
index 73ca614db19add9af0ccae5ce6f737dd8f0bf50d..e7a565a951261b1d18012bfb58848b12d904809b 100644
--- a/sammy/src/convolution/interface/cpp/DopplerBroadeningInterface.cpp
+++ b/sammy/src/convolution/interface/cpp/DopplerBroadeningInterface.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: Wed Mar 23 10:56:59 EDT 2022
+* Date Generated: Tue Apr 19 10:21:53 EDT 2022
* 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
*/
@@ -19,9 +19,24 @@ double DopplerBroadening_getTemperature(void * DopplerBroadening_ptr)
return ((DopplerBroadening*)DopplerBroadening_ptr)->getTemperature();
}
-void DopplerBroadening_setTemperature(void * DopplerBroadening_ptr,double * n)
+void DopplerBroadening_setTemperature(void * DopplerBroadening_ptr,double * t)
{
- ((DopplerBroadening*)DopplerBroadening_ptr)->setTemperature(*n);
+ ((DopplerBroadening*)DopplerBroadening_ptr)->setTemperature(*t);
+}
+
+double DopplerBroadening_getBrdLim(void * DopplerBroadening_ptr)
+{
+ return ((DopplerBroadening*)DopplerBroadening_ptr)->getBrdLim();
+}
+
+void DopplerBroadening_setBrdLim(void * DopplerBroadening_ptr,double * b)
+{
+ ((DopplerBroadening*)DopplerBroadening_ptr)->setBrdLim(*b);
+}
+
+void DopplerBroadening_broaden(void * DopplerBroadening_ptr)
+{
+ ((DopplerBroadening*)DopplerBroadening_ptr)->broaden();
}
void DopplerBroadening_destroy(void * DopplerBroadening_ptr)
diff --git a/sammy/src/convolution/interface/cpp/DopplerBroadeningInterface.h b/sammy/src/convolution/interface/cpp/DopplerBroadeningInterface.h
index 96a1e1ec86551d2df259e21c15c5ed097662ee44..0008d6585ff5ba4fe85f1d8e5ed371c9e0dd39ee 100644
--- a/sammy/src/convolution/interface/cpp/DopplerBroadeningInterface.h
+++ b/sammy/src/convolution/interface/cpp/DopplerBroadeningInterface.h
@@ -2,23 +2,28 @@
* 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: Wed Mar 23 10:56:58 EDT 2022
+* Date Generated: Tue Apr 19 10:21:53 EDT 2022
* 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
*/
#ifndef DOPPLERBROADENINGINTERFACE_H
#define DOPPLERBROADENINGINTERFACE_H
-#include "../../DopplerAndResolutionBroadener.h"
-#include "../../DopplerBroadening.h"
#include "salmon/DerivativeHandler.h"
#include "salmon/GridData.h"
+#include "../../DopplerAndResolutionBroadener.h"
+#include "../../DopplerBroadening.h"
+
+
using namespace sammy;
#ifdef __cplusplus
extern "C" {
#endif
void* DopplerBroadening_initialize(DerivativeHandler * hand,GridDataList * list,GridDataList * work );
double DopplerBroadening_getTemperature(void * DopplerBroadening_ptr);
-void DopplerBroadening_setTemperature(void * DopplerBroadening_ptr,double * n);
+void DopplerBroadening_setTemperature(void * DopplerBroadening_ptr,double * t);
+double DopplerBroadening_getBrdLim(void * DopplerBroadening_ptr);
+void DopplerBroadening_setBrdLim(void * DopplerBroadening_ptr,double * b);
+void DopplerBroadening_broaden(void * DopplerBroadening_ptr);
void DopplerBroadening_destroy(void * DopplerBroadening_ptr);
#ifdef __cplusplus
}
diff --git a/sammy/src/convolution/interface/fortran/DopplerAndResolutionBroadener_I.f90 b/sammy/src/convolution/interface/fortran/DopplerAndResolutionBroadener_I.f90
index 73cd720e76efeb07f848493d4634467a7aa091c4..a9081732abb868e90b65aeb05475d8952338b42c 100644
--- a/sammy/src/convolution/interface/fortran/DopplerAndResolutionBroadener_I.f90
+++ b/sammy/src/convolution/interface/fortran/DopplerAndResolutionBroadener_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: Fri Feb 11 16:55:04 EST 2022
+!! Date Generated: Tue Apr 19 09:05:33 EDT 2022
!! 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
!!/
@@ -164,12 +164,18 @@ subroutine f_DopplerAndResolutionBroadener_setXoefWeights(DopplerAndResolutionBr
type(C_PTR), value :: DopplerAndResolutionBroadener_ptr;
integer(C_INT) :: index;
end subroutine
-subroutine f_DopplerAndResolutionBroadener_setupBroadnener(DopplerAndResolutionBroadener_ptr, moreBroadening ) BIND(C,name="DopplerAndResolutionBroadener_setupBroadnener")
+subroutine f_DopplerAndResolutionBroadener_setupBroadnener(DopplerAndResolutionBroadener_ptr, moreBroadening,num ) BIND(C,name="DopplerAndResolutionBroadener_setupBroadnener")
use,intrinsic :: ISO_C_BINDING
implicit none
- type(C_PTR), value :: DopplerAndResolutionBroadener_ptr;
+ type(C_PTR), value :: DopplerAndResolutionBroadener_ptr;
logical(C_BOOL) :: moreBroadening;
+ integer(C_INT) :: num;
end subroutine
+integer(C_INT) function f_DopplerAndResolutionBroadener_getNumParams(DopplerAndResolutionBroadener_ptr ) BIND(C,name="DopplerAndResolutionBroadener_getNumParams")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DopplerAndResolutionBroadener_ptr;
+end function
subroutine f_DopplerAndResolutionBroadener_updateBroadenedOffset(DopplerAndResolutionBroadener_ptr, offSet ) BIND(C,name="DopplerAndResolutionBroadener_updateBroadenedOffset")
use,intrinsic :: ISO_C_BINDING
implicit none
@@ -192,6 +198,13 @@ subroutine f_DopplerAndResolutionBroadener_broaden(DopplerAndResolutionBroadener
implicit none
type(C_PTR), value :: DopplerAndResolutionBroadener_ptr;
end subroutine
+subroutine f_DopplerAndResolutionBroadener_transferUnbroadened(DopplerAndResolutionBroadener_ptr, ipos,iso ) BIND(C,name="DopplerAndResolutionBroadener_transferUnbroadened")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DopplerAndResolutionBroadener_ptr;
+ integer(C_INT) :: ipos;
+ integer(C_INT) :: iso;
+end subroutine
subroutine f_DopplerAndResolutionBroadener_destroy(this) BIND(C,name="DopplerAndResolutionBroadener_destroy")
use,intrinsic :: ISO_C_BINDING
implicit none
diff --git a/sammy/src/convolution/interface/fortran/DopplerAndResolutionBroadener_M.f90 b/sammy/src/convolution/interface/fortran/DopplerAndResolutionBroadener_M.f90
index 7d25af375ca16a8cd27e4eb5dd09025e9fab066b..9f64dc27ba717c23f87a2392de1754f4db64b2c6 100644
--- a/sammy/src/convolution/interface/fortran/DopplerAndResolutionBroadener_M.f90
+++ b/sammy/src/convolution/interface/fortran/DopplerAndResolutionBroadener_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: Fri Feb 11 16:55:04 EST 2022
+!! Date Generated: Tue Apr 19 09:05:33 EDT 2022
!! 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
!!/
@@ -14,7 +14,7 @@ use GridData_M
type DopplerAndResolutionBroadener
type(C_PTR) :: instance_ptr=C_NULL_PTR
contains
- procedure, pass(this) :: initialize => DopplerAndResolutionBroadener_initialize
+ procedure, pass(this) :: initialize => DopplerAndResolutionBroadener_initialize
procedure, pass(this) :: getNumPerEnergy => DopplerAndResolutionBroadener_getNumPerEnergy
procedure, pass(this) :: setNumPerEnergy => DopplerAndResolutionBroadener_setNumPerEnergy
procedure, pass(this) :: getIntegralStart => DopplerAndResolutionBroadener_getIntegralStart
@@ -40,10 +40,12 @@ type DopplerAndResolutionBroadener
procedure, pass(this) :: setWorkData => DopplerAndResolutionBroadener_setWorkData
procedure, pass(this) :: setXoefWeights => DopplerAndResolutionBroadener_setXoefWeights
procedure, pass(this) :: setupBroadnener => DopplerAndResolutionBroadener_setupBroadnener
+ procedure, pass(this) :: getNumParams => DopplerAndResolutionBroadener_getNumParams
procedure, pass(this) :: updateBroadenedOffset => DopplerAndResolutionBroadener_updateBroadenedOffset
procedure, pass(this) :: setLength => DopplerAndResolutionBroadener_setLength
procedure, pass(this) :: getLength => DopplerAndResolutionBroadener_getLength
procedure, pass(this) :: broaden => DopplerAndResolutionBroadener_broaden
+ procedure, pass(this) :: transferUnbroadened => DopplerAndResolutionBroadener_transferUnbroadened
procedure, pass(this) :: destroy => DopplerAndResolutionBroadener_destroy
end type DopplerAndResolutionBroadener
contains
@@ -219,12 +221,19 @@ subroutine DopplerAndResolutionBroadener_setXoefWeights(this, index)
integer(C_INT)::index
call f_DopplerAndResolutionBroadener_setXoefWeights(this%instance_ptr, index-1)
end subroutine
-subroutine DopplerAndResolutionBroadener_setupBroadnener(this, moreBroadening)
+subroutine DopplerAndResolutionBroadener_setupBroadnener(this, moreBroadening, num)
implicit none
class(DopplerAndResolutionBroadener)::this
logical(C_BOOL)::moreBroadening
- call f_DopplerAndResolutionBroadener_setupBroadnener(this%instance_ptr, moreBroadening)
+ integer(C_INT)::num
+ call f_DopplerAndResolutionBroadener_setupBroadnener(this%instance_ptr, moreBroadening,num)
end subroutine
+function DopplerAndResolutionBroadener_getNumParams(this) result(result2Return)
+ implicit none
+ class(DopplerAndResolutionBroadener)::this
+ integer(C_INT):: result2Return
+ result2Return=f_DopplerAndResolutionBroadener_getNumParams(this%instance_ptr)
+end function
subroutine DopplerAndResolutionBroadener_updateBroadenedOffset(this, offSet)
implicit none
class(DopplerAndResolutionBroadener)::this
@@ -248,6 +257,13 @@ subroutine DopplerAndResolutionBroadener_broaden(this)
class(DopplerAndResolutionBroadener)::this
call f_DopplerAndResolutionBroadener_broaden(this%instance_ptr)
end subroutine
+subroutine DopplerAndResolutionBroadener_transferUnbroadened(this, ipos, iso)
+ implicit none
+ class(DopplerAndResolutionBroadener)::this
+ integer(C_INT)::ipos
+ integer(C_INT)::iso
+ call f_DopplerAndResolutionBroadener_transferUnbroadened(this%instance_ptr, ipos-1,iso-1)
+end subroutine
subroutine DopplerAndResolutionBroadener_destroy(this)
implicit none
class(DopplerAndResolutionBroadener) :: this
diff --git a/sammy/src/convolution/interface/fortran/DopplerBroadening_I.f90 b/sammy/src/convolution/interface/fortran/DopplerBroadening_I.f90
index e0a34c2262c575933383c81d8a3b166a7c2d8bda..1860946f0e3a4473e38e32dffeca2df623bae2f9 100644
--- a/sammy/src/convolution/interface/fortran/DopplerBroadening_I.f90
+++ b/sammy/src/convolution/interface/fortran/DopplerBroadening_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: Wed Mar 23 10:56:59 EDT 2022
+!! Date Generated: Tue Apr 19 10:21:53 EDT 2022
!! 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
!!/
@@ -22,11 +22,27 @@ real(C_DOUBLE) function f_DopplerBroadening_getTemperature(DopplerBroadening_ptr
implicit none
type(C_PTR), value :: DopplerBroadening_ptr;
end function
-subroutine f_DopplerBroadening_setTemperature(DopplerBroadening_ptr, n ) BIND(C,name="DopplerBroadening_setTemperature")
+subroutine f_DopplerBroadening_setTemperature(DopplerBroadening_ptr, t ) BIND(C,name="DopplerBroadening_setTemperature")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DopplerBroadening_ptr;
+ real(C_DOUBLE) :: t;
+end subroutine
+real(C_DOUBLE) function f_DopplerBroadening_getBrdLim(DopplerBroadening_ptr ) BIND(C,name="DopplerBroadening_getBrdLim")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DopplerBroadening_ptr;
+end function
+subroutine f_DopplerBroadening_setBrdLim(DopplerBroadening_ptr, b ) BIND(C,name="DopplerBroadening_setBrdLim")
+ use,intrinsic :: ISO_C_BINDING
+ implicit none
+ type(C_PTR), value :: DopplerBroadening_ptr;
+ real(C_DOUBLE) :: b;
+end subroutine
+subroutine f_DopplerBroadening_broaden(DopplerBroadening_ptr ) BIND(C,name="DopplerBroadening_broaden")
use,intrinsic :: ISO_C_BINDING
implicit none
type(C_PTR), value :: DopplerBroadening_ptr;
- real(C_DOUBLE) :: n;
end subroutine
subroutine f_DopplerBroadening_destroy(this) BIND(C,name="DopplerBroadening_destroy")
use,intrinsic :: ISO_C_BINDING
diff --git a/sammy/src/convolution/interface/fortran/DopplerBroadening_M.f90 b/sammy/src/convolution/interface/fortran/DopplerBroadening_M.f90
index 4d6a9e24b8153007e86861edc6c23455620291e9..669e667ae770b759c5927e4af9db4ddc72967473 100644
--- a/sammy/src/convolution/interface/fortran/DopplerBroadening_M.f90
+++ b/sammy/src/convolution/interface/fortran/DopplerBroadening_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: Wed Mar 23 10:56:59 EDT 2022
+!! Date Generated: Tue Apr 19 10:21:53 EDT 2022
!! 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
!!/
@@ -17,6 +17,9 @@ type , extends(DopplerAndResolutionBroadener) :: DopplerBroadening
procedure, pass(this) :: initialize => DopplerBroadening_initialize
procedure, pass(this) :: getTemperature => DopplerBroadening_getTemperature
procedure, pass(this) :: setTemperature => DopplerBroadening_setTemperature
+ procedure, pass(this) :: getBrdLim => DopplerBroadening_getBrdLim
+ procedure, pass(this) :: setBrdLim => DopplerBroadening_setBrdLim
+ procedure, pass(this) :: broaden => DopplerBroadening_broaden
procedure, pass(this) :: destroy => DopplerBroadening_destroy
end type DopplerBroadening
contains
@@ -34,11 +37,28 @@ function DopplerBroadening_getTemperature(this) result(result2Return)
real(C_DOUBLE):: result2Return
result2Return=f_DopplerBroadening_getTemperature(this%instance_ptr)
end function
-subroutine DopplerBroadening_setTemperature(this, n)
+subroutine DopplerBroadening_setTemperature(this, t)
implicit none
class(DopplerBroadening)::this
- real(C_DOUBLE)::n
- call f_DopplerBroadening_setTemperature(this%instance_ptr, n)
+ real(C_DOUBLE)::t
+ call f_DopplerBroadening_setTemperature(this%instance_ptr, t)
+end subroutine
+function DopplerBroadening_getBrdLim(this) result(result2Return)
+ implicit none
+ class(DopplerBroadening)::this
+ real(C_DOUBLE):: result2Return
+ result2Return=f_DopplerBroadening_getBrdLim(this%instance_ptr)
+end function
+subroutine DopplerBroadening_setBrdLim(this, b)
+ implicit none
+ class(DopplerBroadening)::this
+ real(C_DOUBLE)::b
+ call f_DopplerBroadening_setBrdLim(this%instance_ptr, b)
+end subroutine
+subroutine DopplerBroadening_broaden(this)
+ implicit none
+ class(DopplerBroadening)::this
+ call f_DopplerBroadening_broaden(this%instance_ptr)
end subroutine
subroutine DopplerBroadening_destroy(this)
implicit none
diff --git a/sammy/src/cro/mcro5.f90 b/sammy/src/cro/mcro5.f90
index 5528f5f4715f0078bd02b2a135c8d2a2d8baee1e..be30a79d65b408bb8530e2dcbe41b5914655b2ed 100644
--- a/sammy/src/cro/mcro5.f90
+++ b/sammy/src/cro/mcro5.f90
@@ -243,11 +243,10 @@ end module sumAndConvertAfterBroadening_m
! switch handler data grid
call Set_Kws
- dopplerOption%broadener%numPar = numUsedPar
dopplerOption%broadener%debugOutput = .false.
if (Kdebug.ne.0) dopplerOption%broadener%debugOutput = .true.
- call dopplerOption%broadener%setupBroadnener(moreBroadening)
+ call dopplerOption%broadener%setupBroadnener(moreBroadening, numUsedPar)
if (Kcros.EQ.8) THEN
call dopplerOption%broadener%addSelfData(Ksindi.le.0.and.Ksitmp.GT.0, Lllmax+1)
END IF
@@ -399,7 +398,7 @@ end module sumAndConvertAfterBroadening_m
! switch handler data grid
call Set_Kws
- call resolutionOption%resBroad1%setupBroadnener(moreBroadening)
+ call resolutionOption%resBroad1%setupBroadnener(moreBroadening, numUsedPar)
if (Nudwhi.ne.0) then
call samudr_0
@@ -421,7 +420,7 @@ end module sumAndConvertAfterBroadening_m
! switch handler data grid
call Set_Kws
- call resolutionOption%resBroad1%setupBroadnener(moreBroadening)
+ call resolutionOption%resBroad1%setupBroadnener(moreBroadening, numUsedPar)
if (Kkkdex.ne.0) then
call samdex_0
@@ -447,7 +446,7 @@ end module sumAndConvertAfterBroadening_m
! switch handler data grid
call Set_Kws
- call resolutionOption%resBroad2%setupBroadnener(moreBroadening)
+ call resolutionOption%resBroad2%setupBroadnener(moreBroadening, numUsedPar)
if (Nudwhi.ne.0) then
diff --git a/sammy/src/dbd/HighEnergyFreeGas_m.f90 b/sammy/src/dbd/HighEnergyFreeGas_m.f90
index f4fc9a233272204c116578210dc5d5efbe1e85ab..e4c7674e0b72d14701fcfd4ecb404073408326b8 100644
--- a/sammy/src/dbd/HighEnergyFreeGas_m.f90
+++ b/sammy/src/dbd/HighEnergyFreeGas_m.f90
@@ -37,15 +37,7 @@ end subroutine
subroutine HighEnergyFreeGas_broaden(this)
class(HighEnergyFreeGas) :: this
- integer::ndatb
- type(DerivativeHandler)::data
-
- ! reserve the data
- ndatb = this%getNumEnergyBroadened()
- call this%getData(data)
- call data%nullify()
- call data%reserve(ndatb*data%getNnnsig(), this%numPar+1)
-
+ call FreeGasDopplerBroadening_broaden(this)
call this%setXoefWeights(2)
call this%nullifyWorkGrid(1)
end subroutine
diff --git a/sammy/src/dbd/mdbd1.f90 b/sammy/src/dbd/mdbd1.f90
index f0ddb197d543b70038b6e9b02fc704b708b2cb3f..4673199dc2086513f3730c91be74dc3a0b004673 100644
--- a/sammy/src/dbd/mdbd1.f90
+++ b/sammy/src/dbd/mdbd1.f90
@@ -43,7 +43,7 @@ contains
!
call calc%getdata(calcData)
call calcData%nullify()
- call calcData%reserve(nauxMax*calcData%getNnnsig(),calc%numPar+1)
+ call calcData%reserve(nauxMax*calcData%getNnnsig(),calc%getNumParams()+1)
Now = 0
!
@@ -106,7 +106,7 @@ contains
IF ((Nolowb.NE.0 .AND. calc%Elowbr.GT.Em) .OR. Ipnts.le.5) THEN
! ********* IF (don't want low-E brdng, or) too few points, do not broaden
Now = Now + 1
- do ipar = 0, calc%numPar
+ do ipar = 0, calc%getNumParams()
DO N=1, calcData%getNnnsig()
val = calcData%getDataNsOld(iposVel, N, Ipar, Isox)
if ( Kvtemp.gt.0.and.Kvtemp.eq.ipar) cycle
@@ -183,7 +183,7 @@ contains
!
Del = 0.02d0
Derdop = 0d0
- IF (calc%numPar.gt.0 .AND. Kvtemp.GT.0) THEN
+ IF (calc%getNumParams().gt.0 .AND. Kvtemp.GT.0) THEN
W = Wdop*(One+Del)
CALL Fundop (calc, W, EM, Sigpls, Isox)
W = Wdop*(One-Del)
@@ -202,7 +202,7 @@ contains
!
DO N=1,calcData%getNnnsig()
! update cross section (ipar=0) as well as derivatives
- Do Ipar = 0, calc%numPar
+ Do Ipar = 0, calc%getNumParams()
val = 0.0
DO I=1,Ipnts
Wts = calc%getWorkData(1, 1, I)
@@ -219,7 +219,7 @@ contains
END DO
!
IF (.not.calc%debugOutput.OR. Kvtemp.LE.0) RETURN
- IF (calc%numPar.EQ.0) RETURN
+ IF (calc%getNumParams().EQ.0) RETURN
!
! *** here for debug info only
Sigt = calcData%getDataNs(irow, 1, 0, Iso)
diff --git a/sammy/src/dop/LealHwangBroadening_M.f90 b/sammy/src/dop/LealHwangBroadening_M.f90
index 4e6caf0f452d90a8bcf83ca76690b900a86ceb7b..d198ce727f0e39bc7471c0f508b4e8ed5be88598 100644
--- a/sammy/src/dop/LealHwangBroadening_M.f90
+++ b/sammy/src/dop/LealHwangBroadening_M.f90
@@ -43,15 +43,7 @@ end subroutine
subroutine LealHwangBroadening_broaden(this)
class(LealHwangBroadening) :: this
- integer::ndatb
- type(DerivativeHandler)::data
-
- ! reserve the data
- ndatb = this%getNumEnergyBroadened()
- call this%getData(data)
- call data%nullify()
- call data%reserve(ndatb*data%getNnnsig(), this%numPar+1)
-
+ call FreeGasDopplerBroadening_broaden(this)
call this%coefGrid%nullify()
end subroutine
diff --git a/sammy/src/dop/mdop1.f90 b/sammy/src/dop/mdop1.f90
index 1f24a4717af6a474ca847786afa42ccb295d3664..dfa925814446b17955dfcfdb33ae4edf739a70a9 100644
--- a/sammy/src/dop/mdop1.f90
+++ b/sammy/src/dop/mdop1.f90
@@ -62,9 +62,9 @@ module dop1_m
DO I=1,Imax
Mmm = Mmm + 1
!
- call derivs%reserveColumnsNs(Kkkkkk+1, derivs%getNnnsig(),calc%numPar+1)
+ call derivs%reserveColumnsNs(Kkkkkk+1, derivs%getNnnsig(),calc%getNumParams()+1)
IF (calc%hasSelf) THEN
- call calc%dataSelf%reserveColumnsNs(Kkkkkk+1, calc%dataSelf%getNnnsig(),calc%numPar+1)
+ call calc%dataSelf%reserveColumnsNs(Kkkkkk+1, calc%dataSelf%getNnnsig(),calc%getNumParams()+1)
END IF
!
Ii = I
@@ -95,7 +95,7 @@ module dop1_m
Imax = I
196 CONTINUE
!
- IF (calc%numPar.gt.0 .AND. Kvtemp.GT.0) THEN
+ IF (calc%getNumParams().gt.0 .AND. Kvtemp.GT.0) THEN
! *** generate derivatives wrt temperature
CALL Temp_Deriv ( calc, Imax)
END IF
@@ -144,7 +144,7 @@ module dop1_m
if (ee.ge.0.0d0) exit
DO Iso=1,derivs%getUsedIsotopes()
! set negative cross section to positive
- DO Ipar=0,calc%numPar
+ DO Ipar=0,calc%getNumParams()
do N=1, derivs%getNnnsig()
val = derivs%getDataNsOld(Jj, N, Ipar, iso)
if (val.ne.0.0d0) then
@@ -182,7 +182,7 @@ module dop1_m
call calc%getData(derivs)
DO N=1,derivs%getNnnsig()
! update cross section (ipar=0) as well as derivatives
- DO Ipar=0,calc%numPar
+ DO Ipar=0,calc%getNumParams()
val = derivs%getDataNsOld(Mm, n, Ipar, Isox)*Cc
val = val + derivs%getDataNs(irow, N, Ipar, Isox)
if (val.eq.0.0d0) cycle
@@ -194,7 +194,7 @@ module dop1_m
! update cross section (ipar=0) as well as derivatives
DO N=1,calc%dataSelf%getNnnsig()
! update cross section (ipar=0) as well as derivatives
- DO Ipar=0,calc%numPar
+ DO Ipar=0,calc%getNumParams()
val = calc%dataSelf%getDataNsOld(Mm, n, Ipar, Isox)*Cc
val = val +calc%dataSelf%getDataNs(irow, N, Ipar, Isox)
if (val.eq.0.0d0) cycle
@@ -274,7 +274,7 @@ module dop1_m
call calc%getData(derivs)
DO N=1,derivs%getNnnsig()
- do ipar = 0, calc%numPar
+ do ipar = 0, calc%getNumParams()
val = derivs%getDataNs(irow, N, Ipar, isox)
if( val.eq.0.0d0) cycle
val = val/Ebm
@@ -284,7 +284,7 @@ module dop1_m
!
IF (calc%hasSelf) THEN
DO N=1,calc%dataSelf%getNnnsig()
- do ipar = 0, calc%numPar
+ do ipar = 0, calc%getNumParams()
val = calc%dataSelf%getDataNs(irow, N, Ipar, isox)
if( val.eq.0.0d0) cycle
val = val/Ebm
diff --git a/sammy/src/fgm/FreeGasDopplerBroadening_M.f90 b/sammy/src/fgm/FreeGasDopplerBroadening_M.f90
index 7c17b2327766b2db0105932e5c9ef3c755d41568..fc193a8ebc83d0dc5e594edef61a09ae2c008cf4 100644
--- a/sammy/src/fgm/FreeGasDopplerBroadening_M.f90
+++ b/sammy/src/fgm/FreeGasDopplerBroadening_M.f90
@@ -9,7 +9,6 @@ implicit none
type, extends(DopplerBroadening) :: FreeGasDopplerBroadening
real(kind=8),allocatable,dimension(:)::velocity
real(kind=8),allocatable,dimension(:,:)::rowData
-integer::numPar
logical::debugOutput
type(DerivativeHandler)::dataSelf
real(kind=8)::Sitemp
@@ -24,7 +23,7 @@ procedure, pass(this) :: initialize => FreeGasDopplerBroadening_initialize
procedure, pass(this) :: broaden => FreeGasDopplerBroadening_broaden
procedure, pass(this) :: addSelfData => FreeGasDopplerBroadening_addSelfData
procedure, pass(this) :: transferUnbroadenedAll => FreeGasDopplerBroadening_transferUnbroadenedAll
-procedure, pass(this) :: transferUnbroadened => FreeGasDopplerBroadening_transferUnbroadened
+procedure, pass(this) :: transferUnbroadenedBroad => FreeGasDopplerBroadening_transferUnbroadened
procedure, pass(this) :: copyRowData => FreeGasDopplerBroadening_copyRowData
procedure, pass(this) :: destroy => FreeGasDopplerBroadening_destroy
end type FreeGasDopplerBroadening
@@ -39,7 +38,6 @@ subroutine FreeGasDopplerBroadening_initialize(this, hand, list, work)
call DopplerBroadening_initialize(this, hand, list, work)
this%debugOutput = .false.
this%Elowbr = 0.0d0
- this%numPar = 0
this%Sitemp = 0.0d0
end subroutine
@@ -68,7 +66,7 @@ subroutine FreeGasDopplerBroadening_addSelfData(this, copyData, ipos)
! Note this is after the switch, ergo operate on old data
DO Iso=1,this%dataSelf%getUsedIsotopes()
do jdat = 1, this%getNumEnergyUnbroadened()
- DO Ii=0,this%numPar
+ DO Ii=0,this%getNumParams()
val = data%getDataNsOld(Jdat, ipos, Ii, Iso)
if (val.ne.0.0d0) then
call this%dataSelf%addDataNsOld(Jdat, 1, Ii, Iso, val)
@@ -91,7 +89,7 @@ subroutine FreeGasDopplerBroadening_transferUnbroadened(this, data, ipos, iso, i
real(kind=8)::val
inew = this%getCurrentPos()
- do ipar = 0, this%numPar
+ do ipar = 0, this%getNumParams()
if (ipar.gt.0.and.iflag.eq.ipar) cycle
do n = 1, data%getNnnsig()
val = data%getDataNsOld(ipos, N, ipar, iso)
@@ -107,9 +105,9 @@ subroutine FreeGasDopplerBroadening_transferUnbroadenedAll(this, ipos, iso, ifla
type(DerivativeHandler)::data
call this%getData(data)
- call this%transferUnbroadened(data, ipos, iso, iflag)
+ call FreeGasDopplerBroadening_transferUnbroadened(this, data, ipos, iso, iflag)
if (this%hasSelf) then
- call this%transferUnbroadened(this%dataSelf, ipos, iso, iflagSelf)
+ call FreeGasDopplerBroadening_transferUnbroadened(this, this%dataSelf, ipos, iso, iflagSelf)
end if
end subroutine
@@ -121,6 +119,9 @@ subroutine FreeGasDopplerBroadening_broaden(this)
real(kind=8)::ener
type(DerivativeHandler)::data
+ call DopplerBroadening_broaden(this)
+
+
ndatb = this%getNumEnergyUnbroadened()
call allocate_real_data(this%velocity, 2*ndatb)
@@ -137,26 +138,26 @@ subroutine FreeGasDopplerBroadening_broaden(this)
end if
end do
- ! reserve the data
- ndatb = this%getNumEnergyBroadened()
- call this%getData(data)
- call data%nullify()
- call data%reserve(ndatb*data%getNnnsig(), this%numPar+1)
+ ! reserve the data for self indication experiments
+ ndatb = this%getNumEnergyBroadened()
if( this%hasSelf) then
call this%dataSelf%nullify()
- call this%dataSelf%reserve(ndatb*this%dataSelf%getNnnsig(), this%numPar+1)
+ call this%dataSelf%reserve(ndatb*this%dataSelf%getNnnsig(), this%getNumParams()+1)
end if
+ call this%getData(data)
+
+
if (allocated(this%rowData)) then
current1 = size(this%rowData,dim=1)
current2 = size(this%rowData,dim=2)
if (current1.lt.data%getNnnsig().or. &
- current2.lt.this%numPar+ 1) then
+ current2.lt.this%getNumParams()+ 1) then
deallocate(this%rowData)
end if
end if
- if( .not.allocated(this%rowData)) then
- allocate(this%rowData(data%getNnnsig(), 0:this%numPar))
+ if( .not.allocated(this%rowData)) then
+ allocate(this%rowData(data%getNnnsig(), 0:this%getNumParams()))
end if
end subroutine
@@ -169,7 +170,7 @@ subroutine FreeGasDopplerBroadening_copyRowData(this, data, iso)
real(kind=8)::val
inew = this%getCurrentPos()
- do ipar = 0, this%numPar
+ do ipar = 0, this%getNumParams()
do n = 1, data%getNnnsig()
val = this%rowData(N, ipar)
if (val.eq.0.0d0) cycle
diff --git a/sammy/src/fgm/mfgm1.f90 b/sammy/src/fgm/mfgm1.f90
index b9d18037cf8815f07b1d74e3e140628e65d206f1..8b56b51ba88bccb828c47caea3bd64bd91810e5d 100644
--- a/sammy/src/fgm/mfgm1.f90
+++ b/sammy/src/fgm/mfgm1.f90
@@ -111,7 +111,6 @@ contains
10001 FORMAT (' *** on data point number', I10)
!
Em = broadener%getEnergyBroadened(Jdat) ! desired energy
- iposVel = broadener%getEmInUnbroadened(Em, iposVel) ! find position (iposVel) in un-broadened grid and get the velocity
! convert Em to velocity
@@ -126,6 +125,7 @@ contains
IF (Em.LT.Emins) THEN
! These points are the very low-energy limit,
! of very little interest, ergo copy as is
+ iposVel = broadener%getEmInUnbroadened(Em, iposVel) ! find position (iposVel) in un-broadened grid and get the velocity
IF (broadener%getEnergyUnbroadened(iposVel+1).GE.Emin) THEN
Now = Now + 1
call broadener%transferUnbroadenedAll(iposVel, iiso, Kvtemp, IflmscKsitmp)
@@ -139,6 +139,7 @@ contains
! These points are the very high-energy limit,
! of very little interest, ergo copy as is
ee = 0.0
+ iposVel = broadener%getEmInUnbroadened(Em, iposVel) ! find position (iposVel) in un-broadened grid and get the velocity
if (iposVel.gt.1) ee = broadener%getEnergyUnbroadened(iposVel-1)
IF (ee.LE.Emax) THEN
Now = Now + 1
@@ -179,7 +180,8 @@ contains
ELSE
! *** IF too few points, do not broaden
Now = Now + 1
- call broadener%transferUnbroadened(calcData, iposVel, iiso, Kvtemp)
+ iposVel = broadener%getEmInUnbroadened(Em, iposVel) ! find position (iposVel) in un-broadened grid and get the velocity
+ call broadener%transferUnbroadenedBroad(calcData, iposVel, iiso, Kvtemp)
END IF
!
Ddox = Ddo
@@ -209,8 +211,9 @@ contains
Sitemp, Iffy, Iflmsc(Ksitmp), iiso, Ngtvx, &
Kkkkkk+1)
call broadener%copyRowData(broadener%dataSelf, iso)
- ELSE
- call broadener%transferUnbroadened(broadener%dataSelf, iposVel, iiso, IflmscKsitmp)
+ ELSE
+ iposVel = broadener%getEmInUnbroadened(Em, iposVel) ! find position (iposVel) in un-broadened grid and get the velocity
+ call broadener%transferUnbroadenedBroad(broadener%dataSelf, iposVel, iiso, IflmscKsitmp)
END IF
END IF
diff --git a/sammy/src/fgm/mfgm4.f90 b/sammy/src/fgm/mfgm4.f90
index c1a3f3ff89c11c3348ddd7269b111f1ce62b02e7..dcc552064f1e24be61b0dea5151aec627dea0af8 100644
--- a/sammy/src/fgm/mfgm4.f90
+++ b/sammy/src/fgm/mfgm4.f90
@@ -39,7 +39,7 @@ module mfgm4_m
Iso = Isox
!
Del = 0.02D0
- IF (calc%numPar.gt.0.AND. Ktempx.GT.0 .AND. Em.NE.Zero) THEN
+ IF (calc%getNumParams().gt.0.AND. Ktempx.GT.0 .AND. Em.NE.Zero) THEN
W = Ddo*(One+Del)
CALL Funfgm (calc, W, Vv, Velcty, Wts, Sigpls, Isox, derivs)
W = Ddo*(One-Del)
@@ -64,7 +64,7 @@ module mfgm4_m
!
- DO Ipar=0,calc%numPar
+ DO Ipar=0,calc%getNumParams()
DO N=1,derivs%getNnnsig()
val = 0.0d0
DO I=1,calc%Ipnts
@@ -121,7 +121,7 @@ module mfgm4_m
END IF
!
Do N=1, derivs%getNnnsig()
- do Ipar = 0, calc%numPar
+ do Ipar = 0, calc%getNumParams()
val = calc%rowData(N, Ipar)
if(val.eq.0.0d0) cycle
if (EM.LT.ZERO) then
@@ -137,7 +137,7 @@ module mfgm4_m
!
!
!
- IF (Ktempx.LE.0 .OR. calc%numPar.le.0) THEN
+ IF (Ktempx.LE.0 .OR. calc%getNumParams().le.0) THEN
GO TO 200
ELSE
K = Ktempx
diff --git a/sammy/src/orr/morr0.f90 b/sammy/src/orr/morr0.f90
index bdd2b742cd4d2ba1b07c767216f91d8a6bd94650..cc7fe6fc3f7fa03fa04a3c37d64c2683768573d1 100644
--- a/sammy/src/orr/morr0.f90
+++ b/sammy/src/orr/morr0.f90
@@ -7,7 +7,7 @@ module orr_m
!
! *** Purpose -- ORR resolution function calculation
!
- use fixedi_m, only : Numorr
+ use fixedi_m, only : Numorr, numUsedPar
use fixedr_m, only : Dist
use EndfData_common_m, only : expData
use DopplerAndResolutionBroadener_M
@@ -42,7 +42,7 @@ module orr_m
call work%initialize()
call broadener%initialize(calcData, expData, work)
moreBroadening = .false.
- call broadener%setupBroadnener(moreBroadening) ! always finish on experinental grid
+ call broadener%setupBroadnener(moreBroadening, numUsedPar) ! always finish on experinental grid
!
CALL Initix
nauxMax = getNumAuxGridPoints()
diff --git a/sammy/src/orr/morr1.f90 b/sammy/src/orr/morr1.f90
index 1f03aa6102690df15b9109198eba7fca141953d3..516a3680b86383e82428c176126cddb4134530b0 100644
--- a/sammy/src/orr/morr1.f90
+++ b/sammy/src/orr/morr1.f90
@@ -43,8 +43,6 @@ module orr1_m
call allocate_real_data(Sigmns, Numorr)
call allocate_real_data(Sigpls, Numorr)
!
- call derivs%nullify()
- call derivs%reserve(nexp*derivs%getNnnsig(), numUsedPar+1)
!
! *** initialize limits
Kc = 2
diff --git a/sammy/src/ort/mort.f b/sammy/src/ort/mort.f
index 0013745f561aadabac8add53397b8ef2c5763231..ae1f9b4cc25bb6d1b648e9242faaa9dad643799e 100644
--- a/sammy/src/ort/mort.f
+++ b/sammy/src/ort/mort.f
@@ -35,7 +35,7 @@ C
C
use over_common_m, only : Kount, Nsize
use oops_common_m, only : Jmsize, Kmsize, Kount_Initial, Msize
- use fixedi_m, only : Iu32, Kwatta, Nmdets, Numorr
+ use fixedi_m, only : Iu32, Kwatta, Nmdets, Numorr, numUsedPar
use fixedr_m, only : Dist
use oopsch_common_m, only : Segmen
use namfil_common_m, only : Dblank, Dignor, Dignor, Fblank,
@@ -142,7 +142,7 @@ C
call work%initialize()
call broadener%initialize(calcData, expData, work)
moreBroadening = .false.
- call broadener%setupBroadnener(moreBroadening)
+ call broadener%setupBroadnener(moreBroadening, numUsedPar)
CALL Orresb (broadener, A_Iweigh, A_Iwts, Dist)
CALL Showwe (A_It , A_Iwts, Dt, Ipnts)