Embed Size (px)
Citation preview
UCRMD-127184
PCsA (Me Sy@emferGeauwi&tbg
Produ@oBCrossSectionLtbr=ies
L&wlmcc J. (20X
April 1997
. .
DISUAIMER
Available toDOEaid DOEcuntrectom &an theOffimofS@mdfkmd Technid Informatkn
P.a Bmr42#cMrRidg’%TN 37831Prke8avalleb&h’um (615) 5764401, m’sa6.8un
AvdlabIetotlwpabikfmrntheNetiandT~Mormatiw%%t%&i%F--
~ A ?2161
..!
,“.— . . . . ..——...— W*.W”: -,. .** —..,... . —- . .. . . .. . .. . “.,... ., . ,.,. -
,,‘.
,,.
Pcs
A Code System for GeneratingProduction Cross Section Libraries
Larry Cox
April 27, 1995
AbstractThis document outlines the use of the PCS Code Sys-tem. It summarizes the execution process for generatingFORMAT2000 production cross section files from FOR-MAT2000 reaction cross section files. It also describes theprocess of assembling the ASCII versions of the high en-ergy production files made from ENDL and Mark Chad-wick’s calculations. Descriptions of the function of eachcode along with its input and output and use are given.
This document is under construction. Please
submit entries, suggestions, questions and cor-
rections to (ljc@llnLgov)
r.
‘.,,
.
i
Contents
Introduction
Overview. . .
Platforms . .
Availability .
Contacts . . .
Contributors .
Using PCS
. .
. .
. .
. .
. .
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
. . . . . .
. . . . . .
. . . . . .
. . . . . .
. . . . . .
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
PCScreate: Generating 0-20 MeV PCS files
Input Data Sources . . . . . . . . .
. .
. .
. .
. .
. .
. .
. .
.
.
.
.
.
.
.
Assembling High Energy Files from Two Sources .
Thinning 13 data . . . . . . . . . . . . . . . . . .
Energy Balance . . . . . . . . ..- . . . . . . . .
Elastic Scattering Distributions . . . . . .
Energy-Angle Correlated Distributions . .
.
.
.
.
.
.
.
.
Isotropic Energy
Average Q-value
Distributions . . . . . . . .
. . . . . . . . . . . . ...
Angle-Integrated Distributions and Kerma Factors .
.
.
.
.
.
.
.
.
.
.
Generation of Angle-Integrated Distributions .
TeXformated Tables . . . . . . . . . . . . . .
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. . .
.
.
.
.
.
.
.
.
.
.
,.
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
. .
1
1
2
2
3
3
4
4
5
6
7
8
8
9
9
9
10
10
11
-*,
,,.
Codes
Source Code Verison Control .
Algorithms
Goal . . . . . . . . . . . . . .
output files . . . . . . . . . .
Input files . . . . . . . . . . .
Accumulating the reaction list
C\YO list for ENDL .
Input Data format variations .
Contents of the output files .
. .
. .
. .
. .
. .
. .
. .
. .
. . . . .
. . . .
. . . . .
. . . . .
. . . . .
. . . . .
. . . . .
. . . . .
. . . . . .
. . . . . .
. . . . . .
. . . . . .
. . . . . .
. . . . .
. . . . . .
. . . . . .
One Algorithm for accumulating these values . . .
Master lists of coordinate values . . . . . . . . . .
Another Algorithm for accumulating these values
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
ii
12
12
13
13
14
14
15
15
17
19
20
20
21
21Two body reactions . . . . . . . . . . . . . . . . . . . . .
Making I=(0,1,3)(LAB FRAME) from ENDL I=(O,l)(CM FRAME) 22
Renormalizing the probability distributions: (I=O,l)CM . . . .
Multi-body reactions with 1=4(1=0) data (no 1=1 data) .
Making 1=(0,1,3) from ENDL 1=(0,4)
S=1 switch special case . . . . . . . . . . . .
Other special cases . . . . . . . . . . . . . .
.Adding two 1=(0, [1,3] or [4]) sets . . . . . .
1=0 . . . . . . . . . . . . . . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
23
23
23
25
25
26
26/
-~—.m.-m.-..m-.-! .4..”..,.. . . . . ,.-.-., ---- ..-. “ +. ,, , .!1 .. . . . . . . ,. .?,.-.-.www.&*——— -M.-.imeeee —-—— . “- !..,..m-q”q+mw,,,, -w,, , , ,.+ .-.—
‘.
. .
,.
. ..111
1=1 .
1=3 .
1=4 .
. . . . . . . .
. . . . . . . .
. . . . . . . .
. . . . . . .
. . . . . . .
. . . . . . .
.
.
.
.
.
.
. . . . . . .
. . . . . . .
. . . . . . ,
.
.
.
.
.
.
.
.
. . . .
. . . .
. . . .
26
27
27
,.
iv
List of Tables
1 Production Particle Types to Consider . . . . . . . . . . . . . . . . . 13
2 Neutron Producing Reaction Numbers . . . . . . . . . . . . . . . . . 16
3 YO occurrences for C values in ~NDL, ECPL and EGDL . . . . . . . 18
..r ——.—. .-—,—.- . . . . ,..-—.. —. — . . . . . .. ————. .—— .—s-.. -..,. . . ..- -=..”.-, m.- . . . . —
e’
,,
.,
Introduction
The PCS code system was developed to generate a new set of nuclear data librariesin the production cross section format.
The standard representation of nuclear data in ENDL has historically been reactionbased. That is, each reaction is tabulated separately.
With the advent of the PEREGRINE Project, the need for nuclear data to higherenergy arose. With higher incident energies, the number of specific reaction channelsavailable increases dramatically. It was decided to process the data into only twotabulations: Elastic scattering and Non-elastic particle production. With this simpli-fication, an increasing number of reaction channels does not increase the complexityof the data library. Elastic scattering is kept separate because of its simplicity. Allother reactions—inelastic-scattering, capture, etc.—are added together to producethe non-elastic cross section.
Overview
The main purpose of this set of codes is to generate FORMAT2000 Production CrossSection libraries from the reaction based data in ENDL, ECPL and EGDL togetherwith the new, high energy evaluations from Mark Chadwick.
The main module, PCScreate, adds together all available reaction data for a givenincident particle onto a specific target isotope from the chosen data library ezckiingelastic scattering. Angular distributions, Energy-angle correlated spectra, averageenergy, and multiplicities are generated for each particle type produced as determinedfrom the reaction data source files. In addition, the average Q-value is calculated andtabulated.
As input, PCScreate, by default, reads the ENDL, ECPL, or EGDL libraries directly,based on the incident particle type, and processes all files listed in the index file ofthe appropriate NDS subdirectory. It can also be told to read private copies of datafiles via a command line option.
The result of processing an isotope from ENDL is a set of files comprising a subdi-rectory entry for that isotope into PCSL20, the 0-20 MeV production cross section
. .
s
INTRODUCTION
library. The files are created in the directory in which PCScreate is executed.
Codes and scripts are supplied to facilitate concatenation of these low energy files tothe 20+ MeV files being generated by Mark Chadwick’s new evaluations of biologicallyimportant nuclei. At this time, the process is not yet fully automated. Some handprocessing is still necessary, but the amount is minimal if all steps in the processingare followed.
Platforms
PCScreate and its ancillary codes were written and are executable on the followingplatforms:
● Spare 2 running Sun 0S4.1.3
● Spare 10, 20 running Solaris 5.3
The various codes and scripts should be easily portable to other platforms.
Availability
Currently, the code is available for execution on PDNET only. (See system manager,Jay McGowan (jdm@llnLgov), for an account.)
Executable for all platforms are found in one place:/h/pd7/cox/projects/pcs/bin
This user manual is available in postscript form:/h/pd7/cox/projects/pcs/doc/ps/pcs.ps
It is also available as online HTML:/h/pd7/coX/projects/pcs/doc/html/pcs.html
...”... -4.,$----.-4-.. r . . ..— ,. .-. M,..,—. — ..—.. . ..$ .“*’,-...—— ,. ,..—. .-T.. .,-..-.— .—. ——. ... .
1.
.“
INTRODUCTION
Contacts
The primary contact
3
for PCScreate is Larry Cox (x3-661O) (ljc@llnLgov). As heis no longer a Nuclear Data Group member, the codes will be transferred to DaveResler (daresler@Ilnl. gov) for keeping and long term support. Mark Chadwick(mbchadwick@llnl. gov) is the primary contact for the high energy ASCII datafiles.
For computer systems support contact Jay McGowan.
Contributors
The PCScreate code system is maintained under the auspices of the Nuclear DataGroup of N-Division in the Physics and Space Technology Directorate at the LawrenceLivermore National Laboratory.
Many individuals at the Laboratory have contributed in some way to this project.
Larry Cox
Dave Resler
Mark ChadwickGerry HedstromJim Rathkopf
Roger WhiteErnie PlechatyS. T. PerkinsBob GullifordLila ChaseJay McGowan
(daresler@llnl. gov)
([email protected])(ghedstrom@llnl. gov)([email protected])
([email protected])(retired)(deceased([email protected])(lclmse@?llnLgov)([email protected])
PCS source codq Other codesand scriptsNuclear Data; AlgorithmDiscussionsExtended Nuclear DataSoftware SupportLibrary Testing (MCAPM,DATACC)Group Leader; Nuclear DataAlgorithm DiscussionsLibrary FormatsSoftware SupportSoftware SupportSystems Support
4
Using PCS
This chapter gives the details of processing FORMAT2000 reaction cross section datafiles into production cross section files. It also gives the steps needed to assemble acomplete high energy library.
The executable codes are all kept in one place. The current floor versions are locatedin
‘cox/projects/pcs/bin/The sources for the fortran codes
“cox/projects/pcs/src/by the name of the code module.
“cox/projects/pcs/doc/
are located in subdirectories of
The code documentation, such as it is, is kept in
PCScreate: Generating 0-20 MeV PCS files
COMMAND: PCScreate
USAGE: PCScreate <YI> <YO> <2A> [datapath]
Argument DefinitionYI YI number [1-7]
YO YO number [0-7]2A 2A number: 1000*Z+A
Option Definitiondatapath alternate path to data files
The main module in the PCS code system is PCScreate. This is the package thatreads reaction cross section files, processes them into energy-angle correlated formand adds them up into production cross sections. It is easy to use and has beenthoroughly tested.
One execution of PCScreate generates a set of files specificejectile and the target. If there are no reactions given betweentarget that generate the ejectile, no files are produced.
to the projectile, thethe projectile and the
USING PCS 5
Input Data Sources
Processing /rids/ Directly
By default, PCScreate directly access the /rids/ data structure based on the projectile(YI), the ejectile (YO), and the target (2A). For incident neutrons (YI=l), PCScreatelooks for and reads the file /nds/endl/za<ZZZ> <AAA>/.index to determinewhat particle producing reactions need processing. For incident charged particles(YI=n E {2 – 6}), PCScreate looks for and reads the file/nds/ecpl/yi<nn> /za<ZZZ><AAA>/. indexto determine what particle producing reactions need processing.
Processing Private Data Files
Private copies of data files can be processed by PCScreate by using the [datapath]command line option. By specifying either a relative or absolute path as the fourthcommand line argument, PCScreate can be told exactly where to look for input data.It will look for the file [datapath]/.index for a list of data files. All files that youwish to have processed must be listed in this file and must be located in the samedirectory. PCScreate will inform you if it cannot find a complete, valid set of files orif any files given in [datapath]/.index are not found.
The index file needs to be in a certain order. The following command will generatethe file in the correct order assuming you want all files matching the pattern ye*.
1s yo* I sort -tc +1.On -1.2 +0.2n -0.4 +1.3n -1.6 >.index
The use of the index file allows the user the flexibility to exclude certain reactions orto include modified cross section files. This was used extensively during developmentand may be useful in exploring what cross sections are important to PEREGRINE.
It is not currently possible to mix data files from different directories by the use of acustom index file specifying the paths of each fiie therein. The file names as readfrom .index are parsed for the YO, C, I and S numbers assuming a fixed length of15 characters. Adding paths to the index file would lead to parsing errors. If thisfeature is ever needed, path parsing could be added. The subroutines that read valuesfrom the file name array of filenames “file(i)” would be the affected code. The .indexto be used will be the one found at [datapath]/.index.
“.
USING PCS 6
Assembling High Energy Files from Two Sources
COMMAND:
USAGE:
Option-merge.energy
ArgumentLow-E path
High-E path
concat
concat [-merge-energy] <Low-E path> <High-E path>
DefinitionThe energy at which to switch from the low energy files to the highenergy files (default 20.OMeV, equivalent to concat -20.0 ...)
DefinitionDirectory containing low energy filesDirectory containing high energy files
CONCAT is a FORTRAN code that reads data files from two sources and mergesthem into a single ASCII data library. The user must specify the complete paths toboth the low and high energy files, giving the low-E path first. To determine whichfiles to use, CONCAT reads the file .file.match to determine which files to use andwhat may be missing. CONCAT looks specifically for ../../ .file_match. That is, itlook two directories above the current directory. The output is placed in the currentdirectory. Any missing files are reported to standard output. Files without matcheswill result only in a report of what is missing. Fdes with matches will have theinformation from the low energy file up to and including the merge energy (default20 MeV) followed by the information the high energy file that is above the mergeenergy. The files produced are terminated with the usual “1” in column 72 preceededby 71 blanks.
The merge energy option is useful in assembling files with a different merge energy.If that energy occurs in both file (and is not the default 20 MeV) then that energyis taken from the low energy file. Only energies greater than the merge energy aretaken from the high energy files.
For the default case of merging 0-20 MeV data onto the new high energy evaluations,the 20 MeV data from the high energy file is shifted to 20.001 MeV. No attempt tosmooth across the transition is made. The header information is taken from the lowenergy file.
No provision is made to partially process the directories. However, by editing the.file_match file, the user could select the data he/she wishes to process. This maybe useful if a concatenation of two large data sets is mostly successful with only one-or a few–missing pieces. Those pieces could then be provided and processed singly
...s
USING PCS 7
byusing a. file.match with another lines commented out. Ihaven’t tried this, but1 can see no reason it wouldn’t work.
In some cases, manual work is needed on the output files. One specific exampleof this is the production of tritons off of nitrogen. Chadwick does not routinelyprovide triton production data above 20 MeV. Therefore, CO NCAT, when mergingPCSL20/zaO07014 with a set of Chadwick’s calculation on nitrogen, will return themessages
Matching File not found for:
/nds/clata/pcs120/zaO07014/yiOl/yo04c05iOOlsOO0
/nds/data/pcs120/zaO07014/yiOl/yo04c05iO03sOO0
/nds/data/pcs120/zaO07014/yiOl/yo04c05iO09sOO0
In these cases, I copy the files listed into the current workspace and modify themultiplicity file to show zero multiplicity from 20 MeV to the maximum energy of thehigh energy file set. No extra distributions are needed in the 11 an 13 files since noparticles are produced at the extended energies.
There have also been cases where Chadwick produces secondary particles not pro-duced in PCSL20. In these cases, I copy the files from the high energy data setand modify the multiplicity file to show zero multiplicity below 20 MeV. These casesoccured when Chadwickkerma testing purposes.
Thinning 13
COMMAND: thin13
was producing tritons off of nuclei other than nitrogen for
.
data
USAGE: thin13 <file> [t]#
Argument Definition
file The name of the 13 input file; It is also used as the pattern for the11 file.
Option Definitiont truncates incident energies at 20 MeV
The 13 data files that result from PCScreate are sometimes very large. Angular datais generated for each incident energy found in the original files at 21 distinct angles.
...=-+. “. ——....—.....-..—— —--....— .—..-.-. . . . . . . . . . . . . . . . . . . . . . . ..-. -— ____ ——.—
-.
. .
USING PCS 8
THIN13 removes entirely some of the tabulated incident energies in the 13 data fileand the associated 11 data file. A hard coded toierance of 0.01 is used in averagesecondary energy removing incident energy points that don’t change the average bymore than the tolerance. A 20 MeV incident energy is always retained.
Both H and 13 files are thinned because MCFGEN assumes that the set of incidentenergies and angles are identical between them the two. Both files must be presentfor processing to generate thinned files.
The output files have the same name as the original file with the added suffix of*.thn. The following shell script will rename the original files to be *fat and movethe new * .thn files into the original names.
#! /bi~/c~h
# get the file list and its lengthset Var=tls *.thn(set n=$#varwhile ( $n )
set new=<echo $var[$nl I tr ‘[.l) ‘[ I’rmv $new[11 $new[11 .f atmv f$var [$nl I ~$aew[i] 3@n=($n -1)
end ,exit
Energy Balance
Elastic Scattering Distributions
COMMAND:
USAGE:
Argumentfile
Optiont
edepCM
edepCM <file>
Definition11 file name. Also used as pattern for other file names needed.
Definitiontruncate incident energies at 20 MeV
,.— —-—wz..--.””-.~--.”.-. —----------- ,-”~--,,”-.,”-,—-..,-- . . . .-——— . -— -------- . . . . . . --- .— ..-.
. .
.s.
USING PCS
Energy-Angle Correlated Distributions
COMMAND:
USAGE:
Argumentfile
Optiont
Isotropic
COMMAND:
USAGE:
Argumentfile
Optiont
no9
Average
COMMAND:
USAGE:
COMMAND:
USAGE:
Optionpath
edep13
edep13 <file> [t]
Definition13 file name. Also used as pattern for other file names needed.
Definitiontruncate incident energies at 20 MeV
Energy Distributions
edep14
edep14 <file>[ t I no9 ]
Definition14 file name. Also used as pattern for other file names needed.
Definitiontruncate incident energies at 20 MeVDo not use 19 multiplicity file
Q-value
qbar
qbar [path to files]
qbardrv
qbardrv [path to files]
Definitionuses other directory for input
9
These two codes calculate the reaction averaged Q-value by summing over the averageenergy produced in secondary particles and subtracting that value from the incident
. ..
USING PCS 10
energy. Also subtracted is the average energy deposited in heavy recoils. The resultis written to an 112 file created in standard FORMAT2000.
The average recoil energy is from the 111 file. The average particle energies are takenfrom an 110 file. Except in the case of yo=7 (gammas), the multiplicities are foldedinto to the 110 files. For gammas, the 19 file is used.
The two codes different only in the choice of 110 files:Qbar uses the 110 files produced by PCScreate which are calculated from the reactionbased 110 files.
NOTE: Qbar will overwrite the 112 file generated by PCScreate if it is exe-cuted in the same directory as the files.
Qbardrv tries to use the files generated by the various edep” routines, specificallylooking for the suffix “.drv”. It generates an 112 file with the “.drv” suffix.
Both codes will fail if no Ill (recoil energy) file is present. Given an Ill file, they willboth pick up and report the use of any available appropriate 110 files.
The use of both of these codes yields a three way comparison of the average Q-valuesince PCScreate also generates an 112 file during yo=O processing. This was veryusefull in the debugging phase of PCS development.
The other use of qbar is to generate the average Q-value from Chadwick’s calculatesas that is the one set of values he does not yet provide.
Angle-Integrated Distributions and Kerma Fac-tors
Generation of
COMMAND: 13to14
USAGE: 13to14
Angle-Integrated Distributions
<file>
. .
USING PCS 11
Argument Definitionfile 13 file name. Also used as pattern for other file names needed.
For the purposes of comparison to angle-integrated sampling of the energy-angle cor-related distributions, it is convenient to have angle-integrated distributions avail-able. The code 13to14 does this translation by performing the angular integrationover the 10/11/13/19 distributions. Angular steps of 5 degr=s and unit-based trans-formations/interpolations are utilized in the integration. The data is written to aFORMAT2000 14//= O file. This file can then be accessed using QPX.
The distributions provided are not normalized. The contain the actual double differ-ential cross sect ion.
This is the code that is used to generate the 14 files needed to generate the crosssection/kerma tables in the series of documents describing the new evaluations byChadwick. They are used as input by the code 14table.
TeX formated Tables
COMMAND: 14table
USAGE: 14table <atw>
Argument Definitionatw Atomic weight of target in AMU
14table calculates kerma factors from angle-integrated energy distribution cross sec-tion files (14). It then produces a UTEXformatted table suitable for publication. Thetable includes the angle-integrated energy distributions for the various particle typesand also gives total production cross sections and and partial kerma factors for thedifferent particle types. Also calculated and placed in the table are total elastic andnon-elastic kerma as well as the overall total kerma.
-.
12
Codes
Source Code Verison Control
All of the codes in the PCScreate code system are managed under SCCS. Each sourcedirectory has an SCCS subdirectory containing the development history of its code.For more information on SCCS, see the man pages: man sees
..,,,%--—.- .—ml.3 .. . ..!-.—=— - —--------------- -, --- -.,. -. . . —.--. — ..— ..-= ——-... ——-. -... —.”. —.—. .—-. —..
. .
,,. .
13
Appendix AAlgorithms
Goal
For files generated from ENDL: (eventually f will also process ECPL and EGDL) Weto generate a library containing the following:
The total cross secos(13)ion for interaction (in any way) vs incident energy(yOOcOliOOOsOOO).This can be copied directly from ENDL.
The cross section for elastic scattering of the incident particle (yoOOclOiOOOsOOO)and its angular distribution (yOlclOiOOlsOOO),These, too, can be directly copiedfrom ENDL.
The production cross section for other particles produced by the interaction,including inelastically scattered incident particles.
Details of the specific reactions will be lost in the process.
It was decided in a discussion between myself, MBC, DAR and JAR to put theproduction cross section under a single new C value C=5 (particle emission). Thiswas also discussed with RJH and STP and recieved their blessing.
Table 1: Production Particle
m
type yon 1
P2d3t4
3He 5CY 6
77
rypes to Consider
-.
APPENDIX A ALGORITHMS 14
The gamma distributions are tabulated separately from the other particle produc-tion. The C value used is 55 as in ENDL. This is done because most of the gammainformation is isotropic whereas the other particles’ energy distributions depend onangle. The processing codes that generated the binary application files require thateach particle type for a given C value be given in the same format.
Output files
The following files are generated for each incident particle type on each target isotope.
1) The “1=0” file: non-elastic reaction cross section as a function of incidentEinc.
For each particle type: (Files not present for YO’S that are not produced fromYI and 2A)
energy,
a given
2) The “1=1” file: angular distribution (cos(theta)==CT) as a function of Einc;dP/d(cos(0)) at Einc. This is a probability distribution norrnahzed for each tabulatedEinc with cm(d) ranging from [-1,1].
3) The “1=3” file: production energy (E’) distribution vs (Elnc, cos(tl)). For eachtabulated Einc and COS(0),a normalized probability distribution in E’is given.
4) The “ 1=9” file: particle multiplicity per non-elastic reaction. (can be less than one)There will be only one 1=0 file for C=5 that contains the non-elastic cross section.For each particle type, there will bean 1=9 file containing the average number of thattype generated per non-elastic reaction.
5) The “1=4” file: (for gamma production only in place of 11,13) Since h4BC isproducing isotropic gamma spectra above 20MeV, I am at this time also doing sobelow 20MeV. No energy distribution information is lost. Four columns. (Einc, E’,1[=0], dP/dE’) dP/dE’ is normalized for each Einc (and each 1, if appropriate)
Input files
The files used to create the above files for each particle are in the ENDL library:
. .
APPENDIX A ALGORITHMS 15
/nds/data/endl/
For each isotope, there is a subdirectory under this path given by
za<ZZZ><AAA>
where <ZZZ> <AAA> is a 6 digit integer given by 1000*Z+A
For neutron production from ENDL (the first to be considered), the following Cvalues have to be processed if they are present. For other particle production andother input libraries, the list will vary.
Accumulating the reaction list
The first step in determining the production spectrum for a given particle will bethe creation of a list of the tabulated reactions. Each ENDL ZA subdirectory has afile named “index” that lists the available files for that 2A number. The filenamesare organized by ascending C value and alphabetically for a given C (O< 1, a<b, etc).Hence, a list of reactions present is determined by a sequential scan of the index whilecomparing against a list of C values for particle production. By coding the reactionlist in same order, the scan need only be done once to get all reactions present thatwill produce the current particle.
The C value for a file is a 2 character integer starting in the 6th column of the filename: yo<NN>c<NN>i<NNN> s< NNN>. For a given C value from the list, I scan‘index’ until I find it or until the C value in ‘index’ is larger. Then I advance thereaction list so that the C value is greater than or equal to the current value foundin ‘index’.
C\YO list for
This table was created
ENDL
by using variations of the command
1s /nds/data/endl/za* — egrep ‘(za—c<nn>)’ — more
for each defined C value in <nn> format. The resulting list of files was scannedfor YO values, including residual nuclei YO’S (11-16). Particle and residual nuclei
APPENDIX A ALGORITHMS
T:—c
T
121314152021222324252627
2829303132333435—
le 2: Neutrreaction(n,n’)
(n,2n)(n,3n)(n,4n)(n,fission)(n,n p)(n,p n)(n,n d)(n,n d a)(n,n t)(n,n ‘He)(n,n a)(n,n 2cx]
(n,n t cY)(n,2n p)(n,y n a)(n,2n p cz)(n,2n d)(n,2n a)(n,n p a)(n,d n)
. .
16
. .
n Producing Reaction NumbersComments ~2 body reaction; no E’ data (de-termined by kinematics)mult. 2Xmult. 3xmult. 4xmult. from i=? (nubar) file
neutron from (n,n’) in C12:no E’ data (determined bykinematics)
mult. 2x
mult. 2xmult. 2xmult. 2x
.( . . . . .“.,. -.-”——— —! 4. . . . .. . .“- .!...— . . ..—...—-.——-
.,
APPENDIX A ALGORITHMS 17
files will be treated separately. No reaction files were found for outgoing electrons orpositrons (yO=8,9,10).
The table contains all the utilized C values in ENDL as of 3/1 /94. C values that areassigned for specific uses but that are unused are not included in the table.
A numeral in the YO column across from a C value means that files exist in theENDL library pertaining to production of that particle. If the numeral is >1, it isthe explicit multiplication factor: Example, for (n,2n’), there is a ‘2’ under yo=lacross from C=12. There may be multiplicity files for reactions with a numeral ‘1’.For neutron production (yo=l) from fission (c=15), there is a ‘nubar’ multiplicity file(1=7). For gamma production (yo=7) there is an ‘1=9’ file.
Note: This table has been updated to contain all the ‘particle producing’ C valuesand hence can be used for ENDL, ECPL, and EGDL as of 5/94.
Input Data format variations
In most cases, the specific reactions do not have” 1=3” information. Some are not in“1=1” format, either. In this later case, the data will usually be in “1=4,1=0” formatwhich contains the E’ and angular distribution data together.
The ‘1’ descriptor refers to a Legendre polynomial in COS(6). The ‘1=0’ coefficientmeans isotropic emission. In these cases, the probability distribution given, dPe(E’;Elnc),doesn’t depend on the angle, COS(0). If there was angular dependence, it would bedesribed by higher order l-values. For data of this form, there is no need for an input“1=1” file. To get a uniform normalized probability distribution in COS(0),I only need ‘to set dPt(cos(6)) = 0.5 for all value of COS(0).
Most reactions involving only two particles (EG. (n,n’)] have no E’ data given. Inthese cases, E’ is determined by 2-body relativistic kinematics. These reactions have“1=1” data files. It is important to note that the angular distribtuions (“1=1”) aregiven in the center of mass frame. Dave Resler has provided a routine ‘rcmtol.f ‘(orig.by S.Warshaw; modified by LJC) that will convert from the CM frame to the labframe. Given the kinetic energy of the incident particle and the angle between theprojectile and the ejectile (both in the lab frame), it returns the angle of the ejectilein the CM frame with respect to the incident direction. It also returns the new labkinetic energy of the ejectile and the scale factor to convert the CM angle probabilityto the lab frame. (It actually has 8 input values: see the code for a description. A copy
m..! . . . . - -=., -,-.. --1-!. -.-!--- .-.-”-or . ..?.-4-- . . . . -e .. . . —-—— ..--. -..-.” . ..-..s . !.. . . ..r—. — .- ------- ,.. --——..,. ——. __. __.. -__.._, .,.,
APPENDIX A ALGORITHMS
Table
Reaction(n,n)(yi,n’)(yi,2n)(yi,3n)(yi,4n)(yi,fission)(yi,np)(yi,pn)(yi,nd)(yi,ndcr)(yi,nt)(yi,n’ilfe)(yi,na)(yi,n2a)(yi,ntm)(yi,2np)(yi,~na)(yi,2npo)(yi,2nd)(yi,2na)
(yi,np~)(yi,dn)(yi,2a)(yi~llea)(yi,tp)
(yi,p)(yi,d)(yi,t)(yi,ta)(yi~He)(yi,a)
(yi,-f)(yi,da)(yi,pcr)(yi,2pa)
(yi,x7)
YO occurrencesfor C values in E(Not all C values were found)
typeYoc10111213141520212223
2425262728293031323334.35373839404142
43444546474s’4955
npdt3He a-y1234567
1 12 13 14 11 111 11111 11 1 11 1 11 11 111 21 1 1211 1121 1212 111 111
2111
111 1
1 11 11 1
111
11 1
1 12 1
1
.-
,..
18
“DL, ECPL and EGDLResiduals found
n pdt3Hea11 12 13 14 15 16
1111 1
1 I1 1
111111
1111111111
1 11 1
1111
11 1111
—.—-.—..,..———.,~—~.,.--—— .nL....m—— -m.=. .--.’ -.,- -,.-.. .“,.--..,. ,“.. -=_-.,—
.,
APPENDIX A ALGORITHMS 19
has been put in src/SCCS.) I have modified it to also check that the incident energyis above the backscatter threshold. If the first tabulated Einc is below the backscatterthreshold, it shifts the energy upwards to allow complete angular distributions. Thismaximum shift seen on the biologically important nuclei has been less than a fewten’s of keV.
Contents of the output files
The “1=0” data file will contain the non-elastic cross section, Sp(Einc). This quantityis defined as the sum of the various reaction cross sections at Ebc, Si(Elnc):
Sp(Einc) = SUM( Si(Einc) )
The “1=9” data file will contain the average multiplicity of the produced particle pernon-elastic reaction, Mp(Einc), defined as:
Mp(Einc) = SUM( Mi(Einc)*Si(Einc) ) / Sp(Einc)
where Mi(Einc) is the multiplicity for particle production for reaction ‘i’. In mostcases, Mi(Einc) is constant.
The “1=1” data file wili contain the unit-probability angular distribution of the par-ticle production spectrum in the laboratory frame of reference, dPt(cos(0);Einc), de-fined as follows:
dPt(cos(0);Einc) = SUM( Mi(Einc) *Si(Einc) *dPti(cos(0);Einc) ) / Sp(Einc)
where dPti(cos(6);Ehc) is the differential probability of emission at cos(~)(lab) forthe incident energy (Einc) for reaction ‘i’.
The “1=3” data file will contain the unit probability energy distribution of the pro-duction spectrum, dPe(E’;Einc,cos( 0)) defined as follows
dPe(E’;Einc,cos(0)) = SUM( Mi(Einc) *Si(Einc) *dPti(cos(0);Einc) *dPei(E’;Einc,cos(0))
) / ( Sp(Einc)*dPt(ms(@);Einc) )
where dPei(E’;Einc,cos( 6)) is the differential probability of emission at energy E’ forreaction ‘i’ given the incident energy and emission angle, (Einc,cos(6)).
. .
APPWVDIX A ALGORITHMS 20
The “1=4” data file (for gammas, in place of the 11,3 files) will contain the unitprobability energy distributions, dPe(E’;Einc) defined as follows:
dPe(E’;Einc) = SUM( Mi(Einc) *Si(Einc) *dPei(E’;Einc) ) / ( Sp(Einc) )
One Algorithm for accumulating these values
With the definitions given above for the file contents, a simple nested loop couldcalculate all the quantities after the data is loaded. In the following conceptualcoding, ‘n’ refers to Einc(n), ‘m’ to cos(d)(m), ‘k’ to E’(k) where each is chosen froma master list made from the values contained in the available reaction cross sectionfiles. Also, the notation VARindex refers the complete master list of values for VAR.
loop on (Eincn) loop on (cos(6)m) loop on (E’k)
Sp(n) = 0.0 dPt(m;n) = 0.0 dPe(k;n,m) = 0.0
loop on (reactions i) Sp(n) = Sp(n) + Mi(n)*Si(n) dPt(rnn) = dPt(m;n) + Mi(n)*Si(n)*dPti(m;dPe(k;n,m) = dPe(k;n,m) + Mi(n)*Si(n)*dPt( m;n)*dPei(k;n,m) endloop on reactions
dPt(m;n) = dPt(m;n) / Sp(n) dPe(k;n,m) = dPe(k;n,m) / ( dPt(m;n) * Sp(n) )
write(’1=0’) Einc(n], Sp(n) write(’1=1’) Elnc(n), cob, dPt(m;n) write(’1=3’)Einc(n), cos(0)(m), E’(k), dPe(k;n,m)
endloop on E’ endloop on COS(0)endloop on Einc
Drawbacks of this technique: 1) All reaction data must be in memory at the same .time. 2) Master lists of the incident energies, angles, and exit energies must becompiled from all three data formats.
Master lists of coordinate values
Before the loop described above can be executed, the master lists of Einc, cos(d), andE’ values will have to tabulated. The obvious method for producing these lists is touse all values that occur in any of the reaction files present. This may be a largelist, however. The choice may have to be thinned, either before or after processing.In order to preserve fine details, I should probably use as complete a list as possible
. .“.,.
APPENDIX A ALGORITHMS 21
during accumulation and do the data thinning later. As of 7/94 no thinning is beingdone at all.
Another Algorithm for accumulating these values
The main idea behind this technique is to process one reaction at a time and to keepa running sum. After each reaction, “add” it to the previous total with weights fromthe reaction and running sum multiplicities and cross sections. After each addition,the 11 and 13 or 14 arrays are renormalized.
The identification of the reactions can utilize the ‘index’ file found in each 2A di-rectory of ENDL and the C\YO table given above. For each reaction found in theindex, I can check the C\YO table to see if it contributes to the production of theYO particle.
For each reaction, I will need to calculate weighted “1=1” and “1=3” data. For 1=1,the usual probability distribution in COS(0)will need to be weighted by the multiplicityand the cross section (lab frame). For 1=3, the usual probabilityy distribution in E’ willneed to be weighted by the weighted 1=1 distribution: OR directly by the multiplicity,the cross section, and the probability distribution in COS(0).
Summing the reactions will require padding each reaction array to contain all thepoints in the other. This will require 1, 2, and 3D interpolation. The 1=0 files canbe linearly interpolated in Einc to fill in missing points in each array. The 1=1 filescan also be linear interpolated in both Einc and CT, since the endpoints of CT don’tmove. However, interpolation in the 1=3 file will require the use of the UBT (unitbased interpolation) along the E’ axis only: the other two axes can be treated usingsimple linear interpolation.
Two body reactions
For two body reactions such as (n,n) or (n,n’), the only data available will be the1=1 (integrated reaction cross section for incident energies given in the lab frame)and I=3CM (angular distribution in CM system for incident energies given in the labframe). To get the angular distribution and E’ distribution in the lab frame requiresa little work. (The 1=0 file will actually be unchanged because the multiplicity for atwo body reaction is “ l“. )
APPENDIX A ALGORITHMS 22
Making I=(0,1,3)(LAB FRAME) fiorn ENDL I=(O,l)(CMFRAME)
Step 1) Obtain a list of incident energies from I=lCM: E(n)—n=l ,N
Step 2) Define a list of angles desired in the lab system. Since the COS(0)axis in the CMframe is distorted when converted to the lab frame, some minimum granularity willbe required for accuracy. To start, I will use step O; 0.1 in cm(d). cos($)(m)—m=l,M
Step 3) Define an energy resolution for E’. For a given E(n) and cos(~)(m), there willbe a specific E’due to relativistic kinematics. We need to define a dE’ with which tomake a normalized energy distribution.
Step 4) Make new 1=1 and 1=3 files.
Loop on E(n), n=[l,N) : incident energies Loop on cos(e)(m), m=(l,M) : lab angles
convert angle to CM frame and get E’ and probability scale: call rcmtol(argsin,argsout ) argsin = ( Myi amu of yi Mtarget amu of target nucleus Myo amu of yoMrn amu of residual nucleus Exrn excitation level of residual E(n) kinetic energy ofyi cos(d)(m) cosine of yo in lab frame ) argsout = ( Eshift the maximum of Eincand the backscatter threshold COS(6CM)cosine of yo in CM frame csltoc scale factorfor probability to be at CTCM to get probability to be at cos(6)(m) in lab frameE’(n,m) energy of yo in lab frame )
get dPt(E(n),cos(6)CM) from 1=1 (lin. interp. on COS(0))
calculate lab frame normalized angular distribution: dPt(Eshift,cos( d](m)) = dPt (Eshift,cos(@)C/ Csltoc
write(I=l ): Eshift, cos(~)(m), dPt(Eshift,cos( 8)(m))
write the normalized triangular energy distribution: write(I=3 weighted) Eshift,cm(d)(m), E’-dE’, 0.0 write(I=3 weighted) Eshift, cos(d)(m], E’, (1 /dE’) write(I=3weighted) Eshift, cos(~)(m), E’+dE’, 0.0 NOTE: Care must be taken that E’-dE’is not less than zero. To this end, the lower end of the delta function is set bymax[O.O,E’-dE’], and the height is set by max[l/dE’ , 2/( E’+ dE’)]
end Loop: m end Loop: n
check the normalization for each E(n) (see below)
..
.-., .——-., . . .. ..—— . .—.”. !—.. .“.—.-.—.—.”.——. ——— . . ..—. -. -...—- .—.. ——.. —
APPENDIX A ALGORITHMS
finished with this reaction:
The 1=1 array contains normalized angular distributions at the chosen lab angles foreach Eincin the original 11 data. The I=3 array contains normalized E’ distributionsfor each cosine at each Ehc.
Renormalizing the probability distributions: (I= O,l)CM
After converting the angular probability distribution to the lab frame, it may not beproperly normalized due to the coordinate changes. Hence, it should be renormalizedbefore it is added to the running sum.
23
Multi-body1=1 data)
reactions with 1=4(1=0) data (no
Most multi-body reactions tabulated in ENDL have angular distribution energy givenin the form of 1=4 data with 1=0 (isotropic). The discussion that follows assume 1=0.For purposes of creating the PCSL, these data have to be turned into the 1=1,1=3form. In the two body case described above, the 1=0 data didn’t have to be changedbecause the multiplicity was” l:. In the current problem, there is a multiplicity factorthat needs to be included: it will be “ 1“ in most cases. The multiplicity may beimplicit in the reaction-ex. (n,2n)–or it may be explicitly given in an additional datafile. Possible additional data, types are I=7(nubar) [for fission (YO = 1, c=15) only]and I=9(multiplicities) [for gamma (yo=7) production only]. All other multiplicitiesare implicit in the reaction.
Making 1=(0,1,3) from ENDL 1=(0,4)
Step 1) Obtain a list of incident energies from 1=4: E(n)—n=l ,N
Step 2) Define a list of angles. If 1=0, the distribution is isotropic. Therefore, I onlyneed the endpoints of the COS(0)axis. M=3: COS(0)(l)=-l; COS(0)(2)=0.O; COS(6)(3)=1dPt(E,cos(0)) = 0.5 (for all values of E, COS(6))
.
APPENDIX A ALGORITHMS 24
Step3) Formchincident ener~, there isalist of E'values inthe 1=4 file. As eachenergy is processed, this list needs to be defined. It can be overwritten with the nextset of E’ values for each subsequent E(n). at n: E’(k)—k=l ,K(n)
Step 4) Determine the YO multiplicity for this reaction: If yo=l and c=15, look for anI=7(nubar) file; If yo=7, look for an I=9(mult. ) file. Otherwise, take the multiplicityfrom the C\YO table entry as a constant multiplicity.
Step 5) Make the new 1=0, 1=1 and 1=3 files.
Loop on E(n), n=(l,N]
get cross section S{E(n)) from 1=1 (lin. interp. on Einc)
scale by multiplicity to get the weighted cross section S’(E(n)): get Mult (E(n)) fromthe 1=7,9 file for E(n), if appropriate:
S’(E(n)) = S(E(n)) * Mult(E(n))
Loop on cos(6)(m), m=(l,M=3) Loop on E’(k), k=(l,K(n))
determine the value to write to the 1=1 file dPt(E(n)) = 0.5: no dependence COS(0)
look up the probability for yo emission at E’(k) for yi at E(n) from the 1=4 file:dPe(E(n),E’(k)):
write(I=3) E(n), cm(d)(m), E’(k), dPe(E(n),E’(k))
end Loop: k
write(I=l) E(n), cos(d)(m), dPt(E(n))
end Loop: m
write(I=O weighted) E(n), S’(E(n))
end Loop: n
finished with this reaction
These reactions should not require renormalization since we are explicitly creatingnormalized areas.
,.
#,.
APPENDIX A ALGORITHMS
S=1 switch special
25
case
Excitation levels; More than one distribution per file:
For both ENDL 1=(0,1) and ENDL 1=(0,4) defined reactions, there are cases whereS=1. The meaning of this switch is to mark the presence of one or more exitationtevels of the residuaI nucleus. The excitation energy is given in the second line of theheader as Xl. (See /nds/mist/read,ENDL.format ). For the cases with more than onelevel, each level can be treated as a completely separate reaction. There should beblocks for each given energy level in both files: either 1=(0,1) or 1=(0,4). Hence, forthe special case of S=1, I must be alert for the presence of more than one ‘reaction’in a single file set. For 1=(0,1) type (2 body) reactions, the excitation level needs tobe passed to the routine ‘rcmtol’ in the ‘argsin’ list. (See discussion above on ENDL1=(0,1) reactions.)
Other special cases
There is exactly one case where there is 1=(0,1,3) data in the ENDL database. Thatis for ZAO04009 (be-9) with the (n,2n) reaction. Is this data given in the lab frameor the CM frame? We will probably not need to process this data into productionform for biological applications.
There is also one case where there is 1=(0,4 )(1>0) data in ENDL. That is for thed(n,2n)p reaction. In this case, the Legendre polynomial distributions wouId have tobe converted to angular probability distributions. The information in the *iO04* file isapparently given in normalized form for each (E(n), E’(k),l=O) set. The informationfor other l-values is not normalized to unitly. Are the different distribution to beweighted by their relative normalization and the result re-normalized or is there someimplicit multiplicity here? There are also occurances of 1>0 in EGDL, but not inparticle production data files.
There is another special case for gamma production where the data is given in 1=1format with S=3. The switch (S) of 3 means that the first X-field contains the discretegamma energy. The 1=1 data is the angular distribution of this gamma. This case ishandled by assuming that the angular distribution is given in the lab system and thephoton energy in the lab frame is independent of angle and equals the value foundin the Xl field. These files can potentially cent ain more than one gamma line perfile. In this event, the different data Mocks are treated as separate contributions as
.,.
APPENDiX A ALGORITHMS 26
in the case of S=1 described above. Since we are treating gammas as isotropic atthis time, data of this type is converted to an 14 format with three points for eachincident energy defining a triagular delta function of specified width.
Adding two 1=(0, [1,3] or [4]) sets
1=0
1)
2)
4)
1)
2)
Pick a common set of E-values from the two arrays: E(n) = El(n) U E2(n)
padd the two arrays to contain all of the set Ef using linear interpolation in E.
Add the S1(El) and S2(E2) values directly to get the summed S(E) distribution.
1=1
Pick a common set of Evalues from the two arrays: E(n) = El(n) U E2(n)
For each array, add the missing Evalues and fill the COS(6)distributions for thenew E-values. Since the adjacent tabulated E-values may not have the same COS(0)points, pick the cos(e)-tiahms for the new E-value from those common to the twoadjacent energies. Then, using double linear interpolation, calculate the weighteddistribution at the new E-value for each of those cos(6)-values.
3) At this point the two arrays to add have the same tabulated incident energy valuesbut, for each energy, may not have the same tabulated cos(0)-values. So, for eachenergy, pick a set of common cos(6)-values from the two arrays and padd the arrayswith the missing cos(0)-values using linear interpolation in COS(0). The two arrayswill then have the same coordinate sets in both E and COS(0).
4) Scale the two arrays by the multiplicity weighted cross sections linearly interpolatedfrom associated 1=0 arrays.
5) Add the two padded and scaled arrays point by point to get the new summeddPt(E,cos(6)) distribution.
6) Renormalize each (E(ru),cos(d)) distribution in the sum array.
.,.
.
APPENDIX A ALGORITHMS 27
NOTE: This process is actually done fuily for each element of E(n) before proceedingto the next element to conserve memory.
1=3
1) Pick a common set of E-values from the two arrays: E(n) = El(n) U E2(n)
2) For each array (separately), the missing Evalues with their energy distributions atappropriate COS(6)values need to be filled in. For each new E-value, E(n): a) Forma list of the COS(0)values found under the two existing energies bracketing E(n). b)For the two bracketing incident energies, temporarily insert the E’ distributions atthe missing cm($) values using a UBT interpolation along the COS(8)axis, c) UsingUBT on the E axis, determine the new E’ distribution at each COS(0)value for thenew incident energy E(n).
3) At this point, the two arrays have the same E values. However, they may not havethe same set of COS(0)values for matching E values, however. For each energy E(n):a) Forma list of COS(6)values common to both arrays at E(n). cos(e)(n) = Cos(o)l(n)U cos(0)2(n) b) Insert the E’ distributions (using IJBT along the cos(d) axis) for theCOS(6)values not present in each array.
4) The two arrays should now match with respect to the cosines at each E(n). Scaleeach array by the multiplitiy weighted cross section (I= 1) and the angular probabilityydistribution (1=3).
5) Add the two arrays, (E,cos(6),E’) point by (E,cos(6),E’) point.
6) Renormalize each (Einc,cos(ll) ,E’) distribution in the sum array.
NOTE: This process is actually done fully for each element of E(n) and cos(0)(n,m)before proceeding to the next element to conserve memory.
1=4
1) Pick a common set of &values from the two arrays: E(n) = El(n) U E2(n)
2) In each array, insert the E’ distributions (using UBT) for each missing E(n).
. ,“ -.....,4. .-’!e,,m”a— —.s-—— . . . . . . . . . . . . ,,.4 r... ,..— -— xw>...——
APPENDIX A ALGORITHMS 28
3) For each E(n): a) Forma list of E’ values common to both arrays at E(n). E’(n)= El ‘(n) U E2’(n) b) In each array, fill in the missing points in the distribution usinglinear interpolation in E’.
4) Scale each array by its multiplicity weighted cross section (1=0).
5) Now both arrays have the same set of incident energies and the same set of E’energies at each incident energy. Add the two arrays point by point.
6) Renormalize each (E(n),E’) distribution in the sum array.
NOTE: This process is actually done fully for each element of E(n) before proceedingto the next element to conserve memory.
~...-M.-. ! . . . f -.,.-t,w—*,— .--1. “...,, *,, ,——. . . . . . . . . . . . . . . . . . . .-.= .—
.
—— . . . . . . .“ . . . . ..——
29
Commandsconcat, 6edepCM, 8edep13, 9edep14, 913to14, 1014table, 11PCScreate,4qbar, 9qbardrv, 9thin13, 7
concat, 6.file_match file, 6
documentationlocation, 4
edepCM, 8
edep13, 9
edep14, 9executables
location, 4
.file_match file, 6
13to14, 10, 11
14tab1e, 11
.index file, 5
mixed sources, 5
ordering, 5
selection, 5
Kerma, 11elastic, 11non-elastic, 11partial, 11total, 11
Index
thin13, 7
.
index file, .5
input data
default, 5
directories, .5
mixed sources, 5/rids/, 5
private, 5
PEREGRINE
sensitivity, 5
qbar, 9
qbardrv, 9
Sees, 12source code
location, 4
Sees,12version control, 12
PCScreate, 4
Technical Inform
ation Departm
ent • Lawrence Liverm
ore National Laboratory
University of C
alifornia • Livermore, C
alifornia 94551
