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1. 2 1 379E 19 RRH FUNCTION 1 exp 2 T ROE FUNCTION M 1 300 T 2 1 M 1 300 T 2 3 300 T 4 0 6 1 1 log10 M 1 300 T 2 3 300 T 4 2 Example 3 3 Function definitions from the file defaults txt It is advised to include defaults txt in all user scripts in order to have a proper definition of Arrhenius and Troe functions The function CONST is necessary for assigning any value It is not valid to write ABC 5 you must use ABC CONST 5 3 3 3 Initialize The initial command is used to assign a start value to a variable IAL variable_name function_name parameters where function_name can be a any function which has been defined in this userscript or any of included files variable_name can be any name of a species in a reaction This command is INITIAL CONST 1 initializes all parameters to 1 INITIAL OH CONST 1E6 INITIAL O3 CONST x03 M 1E 9 Example 3 4 Initializing variables only valid for variables If a species is a parameter then this command is disregarded 3 3 4 Input The input command is used to assign a name to the data set in the data input file The name can be any species in a chemical reaction or a parameter to be defined A column of the data file is called 12 CHAPTER 3 COMMAND SYNTAX by using a data_set_name exactly like the header of one of the data columns in the file or via a column number2. considered a parameter not a variable i e it does not appear on the left side of the differential equation For the options of the INPUT command see section 3 3 4 parameter_name should not be one of the reserved names which are used for commands The parameters can be read from an input file or be defined as a function of other parameters All species can be either variables appear on the left side of an differential equation or parameters Those parameters which are read from an input file must be columns of the input file which is specified by the FILES dat or FILES enz command 3 3 ASSIGNMENTS 11 CONST 295 CONST 1013 CONST 2 5E19 1 9E INPUT COL 4 CONST 5 e6 CONST 1 T 3 3 2 Functions The function command is used to assign a name to a function which can be used to assign data to a parameter function_name FUNCTION code_of function code_of_function can be a any mathematical operation which can be expressed by the op erators available in the Facsimile command language binary operators unary functions sin cos exp log log10 artan tanh randm abs sign and binary functions amax amin amod Positional arguments which are used during the function call are numbered from 1 32 CONST FUNCTION 1 ENSITY FUNCTION 1
3. facsimile parameters FACS HMAX 2 FACS OUTSTEP 20 input data file FILES DAT 1000sec dat 2 Gite x1 CITE examplel Example 4 1 EASY code for a simple set of 2 coupled reactions If you run this example you start IDL in the easy program idl directory IDL gt easy_startup IDL gt easy data examples exampl1 the following output will be produced e log file including all commands of the userfile and the included files e hypertext mark up language file 17 18 CHAPTER 4 facsimile input file the program code to run Facsimile exampl1 fac facsimile output file the status report of the facsimile run data output file for concentrations and settings data output file for production and destruction rates data output file for rate constants postscript plot for concentrations and settings postscript plot for production and destruction rates exampl1 pd ps postscript plot for rate constants exampl1 kv ps 4 2 Diffusion of one species column shaped diffusion one space coordinate z 0c 0C C ap koa a 7 l2 Vz gt 0 Va lt Z CE Baar FILES DAT 1000sec dat M CONST 2 5E19 Q CONST 0 W CONST 0 Q lt 0 gt CONST 1E10 W lt 8 gt CONST 1E10 Q gt A k Q gt A CONST 1 A gt k A gt CONST 01 A W gt k A W gt CONST 01 GEOMETRY NBOX 9 GEOMETRY BODY COLUMN GEOMETRY K_D lt 4 gt G I I EOMETRY DELT
4. notes 1998 feb 20 FILES command files command default ext DAT for data file to be read from Facsimile see easy13tb log UNITS command units command not yet implemented 7 11 notes 1998 feb 19 dos names dos names are required for all files used by Facsimile model2facsimile changed nset to nvar in output loop see easy 13tb log Chapter 8 Acknowledgements We gratefully acknowledge the help of J rg Peter Kohlmann with the USUBRxx routines for the Facsimile program and Helga London for help with Fortran compiler The EASY program also includes a number of IDL routines which were written by Reimar Bauer Ray Sterner and other contributors to the IDL libaries 24 Index A ALAS a ucla at 9 12 assienments diri a es 10 C Citations score de 13 E Easy naciera ee 20 EASY DIR Posada Manda ete saves 6 Edit r 7 oe are ache Geog sage 5 eXamples ns tn aid en 17 F Facsimile 24 8 11 13 18 20 23 24 Tle MAMES re nd dais 12 ORTA lc lila 4 TUDCHODA ee d iaa 10 11 G SEOMEY ar nados 15 A ren rasen at se 5 I IDI a Seas t eat bettie erin a ates omnes 4 20 INMalIZE see dees es 11 MPUL ern Meals cee rents 11 K keyword parameters 004 6 P P rameters unse eb ts 10 PIE Dee ee 14 R TEACH ON ma o dr eusghren 13 reaction database kk eee cece eee 10 reserved naMeS wee cece ee 10 S Sensitivity on nennen nennen eee 3 195 22 SCUIP A Reese 4 size limitat
5. the first column corresponds to nnn 0 parameter_name T COL nnn parameter_name T data_set_name The column with the name TIME is always assigned to the time of the run This column is necessary for the operation of the model You must not assign the parameter time However you can assign the column with time to any other parameter INPUT COL 3 INPUT TEME INPUT TIME Example 3 5 Getting input from the data file 3 3 5 Alias Alias names are used to identify species which are identified by different names ALIAS nameO0 namel name2 If namel or name2 are found in the list of reactants their names will be replaced by name0 HO CO gt CO2 H ALIAS OH HO hydroxyl would be converted to CO OH gt CO2 H common examples are These and other common alias names are defined in the file alias001 txt ALIAS OH HO hydroxyl ALIAS HONO HNO2 Example 3 6 Alias names demonstrated which is part of this distribution 3 3 6 Units not yet implemented under construction All calculations in the Facsimile are in units s cm 3 K etc To convert units for input and output o a D ak 5 Dn O UNIT speciename unitname examples are IT NO3 ppt IT O3 ppb 3 3 7 File names EASY filenames can be set through the files command fault_extension filename where default_extension is used to identify the fi
6. 1 Included files The compiler can read one or more other userfiles which are included via the include directive 3 2 REACTIONS 9 Yead versionl include versionl defaults overwrite with version 2 includeversion2 defaults user defined include include my_last_userfile txt Only one level of include files is processed If you want to include more levels of include files be sure to process your files before Multi level includes can be done using the get_includes function of IDL The files to be included are searched in the path specified in the EASY_DIR environment variable expanding the tree of this directory through all levels if you have a sign in front of the path 3 1 2 Comments and Continuation lines Comments and continuation lines are handled as in IDL pro files Comments are separated from code using a character at any location of the input file Any text behind until the end of line will be ignored A EASY input line is not really limited in length lt 32767 chars However if you want to break the lines for better readability you must use the at the end of each line which is continued in the following line this is a comment A3 FUNCTION 31 3 this is also a comment A FUNCTION 3 2 Reactions 3 2 1 Defining a reaction The reactions of the chemical system are defined using the following type of command fl namel 2 name2
7. A_H lt 4 19 29 3 79 6 155 256 381 532 708 909 gt NITIAL A lt 0 gt CONST 2 5E10 NITIAL A lt 1 8 gt CONST 1 0 FACS HMAX 1 FACS OUTSTEP 5 Example 4 2 EASY code for diffusion of one tracer in a column geometry Sphere shaped diffusion one space coordinate r C 10 00 For t the stationary solution with a rectangular source distribution Y GOE a and the boundary condition C o0 0 is given as C r Toa with P vVkp 7 r EXAMPLES 4 1 4 2 4 3 4 4 4 5 4 2 DIFFUSION OF ONE SPECIES 19 The integration constant a can be obtained by integrating the profile C r an C r r dr 4ra exp 5 rdr 4nr a kp t 4 6 0 0 Under steady state conditions the value is equal to the product of source strength and lifetime Q 7 yielding 1Q en 4 7 Ar kp en The time dependent solution for Q r 0 and C r t 0 r is given by 3 2 r t C r t 4rkpt x exp x exp 4 8 Akpt T FILES DAT 1000sec dat M CONST 2 5E19 Q CONST 0 Q lt 0 gt CONST 1E10 Q gt A k Q gt A CONST 1 A gt k A gt CONST 02 EOMETRY NBOX 12 EOMETRY BODY SPHERE EOMETRY K_D lt 05 gt EOMETRY DELTA_H lt 1 1 1 L A CONST 0 0 AX 0 1 UTSTEP 1 Example 4 3 EASY code for diffusion of one tracer in a sphere geometry diff_t1 easy Chapter 5 Freque
8. FORSCHUNGSZENTRUM J LICH GmbH Institut fiir Chemie und Dynamik der Geosph re D 52425 Jiilich Tel 02461 61 6646 User s Manual Easy AtmoSpheric chemistrY Ver 2 Theo Brauers Franz Rohrer Version 2 9 Last Change July 22 1999 This document is under development Contents 1 Introduction 2 1 1 Defining the problem eon mar aa a ts ds 2 1 2 What EASY does u 0 2 0 2 000800 a a be a ee re 3 2 Running EASY 4 21 Before setup au u san a mn nn a ee 4 ZPE DET SG SSH Sr a ee N aa 4 22 FACSIMILE 3 4 3 2 2822 A eis Pi ae 4 22 Setup 2 03 408 ae eS Bene er are ep 4 2 2 1 directoriesand files 2 2 2 o o o e 5 2 2 2 Environment variables 2 aoaaa 5 23 Rc 2 22 42 edna es BOLO co Ae gee ea cae 6 3 Command Syntax 8 3 11 Preprocessor control ie na a tea A ae ee a 8 3 1 1 Included files T 2 3 tots Aves Geof eG ee ae ks a 8 3 1 2 Comments and Continuation lines o o 9 3 2 Re ctions A ER 9 3 21 Debning a re ction tenia de ee e ee al 9 3 2 2 Un definingareaction o 2 0000 00022 eee 10 3 37 ASSISNMENIS a 4 02 50 a ii oe als Ao ase ae Se ame ded 10 3 3 1 Parameters ia Ew le oh a das 10 3 9 2 EUNCHONS 3 soos E E ee a 11 3 3 3 Initialize sn SR a eee ee ee ip ec a 11 3 34 Input u Zt Pag Aaa hae hs EO Ee Ent Ba ate a 11 3 329 AaS sock ae a ees sek ee he fee ae ee hs ok Ay ew ee 12 Yes 6 A a ee er a z
9. H4 gt 1 5 CO H20 OH 1 5 CO gt CO2 1 0 H define NO2 NO3 N205 system NO2 03 gt NO3 02 NO2 NO3 gt N205 NO2 NO3 gt NO OH O3 now undefine 2 previous reactions NO2 03 gt NO3 02 NO2 03 gt N205 define a new combined one 2 NO2 03 gt N205 O2 Example 3 1 Defining and undefining reactions Please keep in mind mind that always the last command in a input file matters Le information read from an included file is inserted exactly at the location where the include command appears 3 3 Assignments The command lines in this section have the general appearance name identifier optional functionname arguments The following sections describe the different assignment In general you can assign any name to any function or variable as long as this name is different from any of the commands It is also advised to use T for temperature in K since this parameter is used for the calculation of rate constants with Arrhenius expressions 3 3 1 Parameters Parameters are defined by the user either to a return value of a function or an element of a time series to be read from a data input file parameter_name functionname arguments parameter_name INPUT COL nnn The arguments of the function can be any other parameter or const number If parameter_name is equal to the name of a species which has been defined in one of the reactions then this species is
10. age file TEST_ENVIRONMENT check environment variables only do not run compilation HALT_ON_ERROR halt on error and display trace back info for developing purposes VIEW_HTMLFILE start html browser to EDIT_USERFILE edit the user input file before starting the compile process GSVIEW_PSFILES view the post script output files after the run NO_CREATE_MODEL do not create the model sav file NO_FACS FILE do not create the facsimile input file NO_HTML FILE do not create the html file NO_RUN_FACS do not run facsimile from as a spawned process SENSITIVITY run facsimile for the specified sensitivity studies ANALYSIS_TOOLS load analysis tools for output UNDER DEVELOPMENT KEEP_SENS_FILES keep sensitivity files after run NO_DIAGNOSTICS do not run the diagnostics i e do not create postscript plots NO_INTERACTIVE do not run the widget interface To start easy in the non interactive mode with messages written to file and stop on error the follow ing call should be used IDL gt easy NO_INTER FILE_MESSAGE HALT_ON_ERROR Normally you start EASY using the interactive widget environment which allows you to specify all options by checking the appropirate boxes in the widget window To start easy in the interactive 2 3 GETTING STARTED mode just use IDL gt easy or specify a file name IDL gt easy home ich399 data test test1234 Chapter 3 Command Syntax This chapter describes the syntax for the user input file call
11. ations ario 34 u 0 AR Oe ee a ga eee ed 13 Data fileforaonedayrun 0 00002 eee eee eee 14 using the outstep parameter oo oa 14 using the steady state time parameter o oo e eee eae 14 ted model cias irre r E a eel a eo rau 15 2 first order reactions sosi tanga ee a Be en oe el E 17 diffusion of 1 compound in column geometry o o o o o 18 diffusion of 1 compound in sphere geometry 2 2 2 2 2 nun nn 19 111 LIST OF EXAMPLES IMPORTANT MESSAGES Please see the Release notes Chapter7 Section 7 1 for important changes in the facsimile code generation Please check model runs before Version 2 9a to make sure if 1 the settings are correct 2 times in the output files are correct You will find the version number in the header of your output data files and in the file containing the header usually hd Chapter 1 Introduction This document describes the application of the EASY compiler which provides a convenient inter face for the modeling of chemical systems in zero and one dimensions This program is based on IDL and Facsimileo This document is available as postscript file and pdf file and hypertext mark up language file It describes the program after a major change in Dec 1998 Please refer to the release notes Chapter 7 for the last changes The authors can be reached via email at e Theo Brauersmailto Th Brauers fz juelich de e Franz Rohrer mailto F Rohrer fz ju
12. e a filename If filename includes an extension the extension in filename is used If no extension is pro vided the default_extension will be attached to the filename If no filename is provided for a certain filetype the name of the userscript will be used Please keep in mind that Facsimile requires DOS type 8 3 filenames 3 3 8 Citations Short tags for literature references can be defined by the following cite_short CITE long citation text where short_cite is a string no spaces defining a tag which can be used to identify certain reaction rates belonging to a data set An example follows JPL94 CITE DeMore et al JPL Reference Publication k OH CHA4 gt CH3 H20 JPL94 ARRH 2 7E 12 1800 k OH CH20 gt HCO H20 JPL94 CONST 1 E 11 Example 3 8 Usage of citations The parameter JPL94 is used as a shortcut for the full reference 3 3 9 Facsimile parameters Facsimile can be initialized with some special parameters enz files use a line amp amp amp amp amp as separator between header and data The header must at least contain COLUMNx text for each data column and NUMBER OF COLUMNS n Further and detailed information can be accessed from ICH313 home page or at http ich3 13 ich kfa juelich de dataformat txt However the data must not contain any non numerical input which was allowed in earlier versions of the enz format 14 CHAPTER 3 COMMAND SYNTAX FACS HMAX value FACS OUTSTEP va
13. e da 12 33 7 FE NAMES sn ee A ee m ewe See 12 3 3 0 Citations ash Sara Are in ler weh Aca Sacer 13 3 3 9 Facsimile parameters 2 2 2 oo oo 13 3 3 10 Plot Parameters 2 4 22 2 24 2 Dr et en 14 3 4 Multi box assignments onen 14 JAM GEOMETRIA rt 15 3 4 2 Other commands 0 00002 ee eee eee 15 3 5 Sensitivity Studies is Bee Bea ns bb 15 3 6 Analysis tools ra mii koe bok A ee en 16 4 Examples 17 4 1 Two coupled first order reactions in one box o e 17 4 2 Diffusion of one species 2 2 m mn nen 18 8 Acknowledgements Frequently Asked Questions 5 1 relevant news groups 5 2 FACSIMILE 3 3 ADE RARO Band Things to do Release notes 7 1 notes 1998 july 20 7 2 notes 1998 july 14 7 3 notes 1998 may 4 7 4 notes 1998 may 12 7 5 notes 1998 apr 27 7 6 notes 1998 jan 31 7 7 notes 1998 dec 22 7 8 notes 1998 feb 25 7 9 notes 1998 feb 24 7 10 notes 1998 feb 20 7 11 notes 1998 feb 19 Index CONTENTS List of Examples 3 1 3 2 3 3 3 4 3 5 3 6 3 7 3 8 3 9 3 10 3 11 3 12 4 1 4 2 4 3 Defining and undefining reactions o Emm 10 Defining parameters 11 Function definitions from the file defaults txt o o 11 Initializing ss ta ee 3 2 8 hee a e al o eh a A do e oS 11 Input ei os Staa Lo SR os ee a ee art a ty lite a oS 12 Alias names demonstrated o oo 12 Pile definitions sarsa dtr eh in a a tet Be a aad 13 Usage of Cit
14. e layer thickness in meters the exchange parameter is given in meters sec The GEOMETRY BODY command has several options It can be set to ONE of the following values SPHERE TUBE BARREL CUBE and COLUMN The latter is the default setting From these body parameters and the respective thickness spacing the volume and surface area of a layer is calculated and used for the calculation of the transport from one box to one or neighboring boxes 3 4 2 Other commands All parameters and initial values can be set different for each box of the model However the rate constants of reactions and the set of the reactions themselves are are the same for every box However you can introduce parameters into reactions or rate constants in order to run different chemistry models in the different boxes of the model GI GI A B k A gt B CONST beta alpha k B gt C CONST beta alpha alpha lt gt 0 01 alpha lt 1 gt 0 beta ARRH 1E 12 200 Example 3 12 1d model 3 5 Sensitivity Studies Sensitivity analysis allows the re execution of the a model with one input parameter changed by a factor With syntax for sensitivity you can specify an arbitrary number of factors in order to change the input parameter identifier over a wide range of values 16 CHAPTER 3 COMMAND SYNTAX ITY identifi ITY identifi ITY2 identifi Please keep in mind that for eve
15. ease see the output of your model runs or ask Theo Brauers or Franz Rohrer for further info 7 2 notes 1998 july 14 analysis tools plot environment connected to analysis facsimile code works now with one specie one reaction and or one setting However one entry is necessary for each field 7 3 notes 1998 may 4 analysis tools new section with analysis tools UNDER DEVELOPMENT sensitivity analysis new section with sensitivity tools UNDER DEVELOPMENT 7 4 notes 1998 may 12 warnings extended warnings handling functions plot parameters 7 5 notes 1998 apr 27 sensitivity new sensitivity section 7 6 notes 1998 jan 31 reaction handling substance names in reaction are case sensitive test of multi box column sphere tube and barrel geometry 22 7 7 NOTES 1998 DEC 22 23 search path for included and data files via environment variable EASY DIR 7 7 notes 1998 dec 22 new plot parameters some of the plot options can be set in the user file new widget interface most of the options can be called through widget NOINTERACTIVE keyword for classic style input of enz file new FILES ENZ directive facsimile new version with largely enhanced array sizes and a interface to enz files via the usubr usubr5 interface 7 8 notes 1998 feb 25 rename to easy pro etc the new version is now called easy and the program will be called by easy 7 9 notes 1998 feb 24 new version of XXX sav etc 7 10
16. ed userfile easy for EASY The purpose of this syntax is to provide a convenient interface for the creation of Facsimile input files Thus this syntax is intended to be closely related to commonly used syntax for chemical reactions Each of the following sections describes one of the possible commands The user file is a plain ASCII file It must not contain Umlaute or other special characters Multiple white space characters like SPACE and TAB are not required and are removed before processing starts There are three types of commands used pre processor this commands will be executed before writing the log file include Comments Continuation lines reactions reactions are identified by a special syntax ee ates BE gt a A assignments definitions of variables names functions etc such as INPUT FUNCTION K CITE GEOMETRY FILES INITIAL multi box assignments special syntax for definitions of variables names functions etc These types will be explained in the following sections 3 1 Pre processor control A preprocessor will be executed before the user input file is interpreted This preprocessor will include requested information from other files will remove all comments and will resolve all con tinuation lines The output of the pre processor will be written to the elog file This file is an interpreted copy of the userfile which can be used as control and as an inputfile to be included in new userscripts 3 1
17. elich de A EASY www page is maintained at ich313 ich kfa juelich de 1 1 Defining the problem This program was designed to create an interface for the modeling of zero dimensional box and one dimensional 1 d chemical reactions and transport systems The set of reaction can be given as the following N N R 2 5 40 5 Bus 1 0 1 0 where a and are the stoichiometric factors for specie in reaction 7 for educts and products respectively Within this syntax sinks reactions to Nirvana the can be written as R CG gt where no products occur Sources are given by R Q gt Ci where Q stands for the source strength MDL RSI the Interactive Data Language is a powerful 4GL application development software package for data analysis and visualization For further info see IDL home page The program is available for UNIX and Windows systems Facsimile AEA Technology is an efficient robust and versatile computer program for modelling complex steady state and time dependent processes It is especially suitable for solving chemical reactions with diffusion and or advec tion For further info see Facsimile home page The program is available for UNIX and Windows systems 1 2 WHAT EASY DOES 3 In addition to chemical transformation including sinks and sources the transport term is parame terized by a diffusion like transport term M h t M t T Cile t kp p T kp x Mesh Mie with M x t is the mixing ra
18. gt 3 name3 4 name4 he sides of the reaction are separated by a gt string while the separator between the reactants name on each side is An optional stoichometric factor is separated from the name of the reactant by As a first step EASY is running a program which simplifies the respective sides of the chemical reaction in order to identify equal reactions 2 NO 02 gt NO2 NO2 NO 02 NO gt 2 00 NO2 These reaction would be identified as one entry since both sides of the reaction would give the same set of names of the reactants with the same set of stoichometric factors However reactions OH CO gt CO2 H HO CO gt CO2 H would be identified as two different entries to the database of reactions since OH is different from HO You can use the alias command to identify OH and HO as the same compound ALIAS OH HO All occurrences of HO will then be converted to OH before processing Please keep in mind that the names of the substances are case sensitive 10 CHAPTER 3 COMMAND SYNTAX 3 2 2 Un defining a reaction There is also an un defining command which has the same syntax as the previous command but it removes an entry from the set of reactions used fl namel 2 name2 gt 3 name3 4 name4 Undefining a reaction is especially useful if you are using a pre defined reaction database to discard a few reactions OH C
19. has been implemented recently Chapter 2 Running EASY This chapter explains how to get EASY to work This includes the system requirements the setup and first steps to get EASY running For a detailed set of examples please refer to Chapter 4 2 1 Before setup EASY requires IDL which should be installed and tested A copy of the Facsimile executable will be distributed with the setup 2 1 1 IDL The current version of EASY works with IDL versions 5 1 and 5 2 on WindowsNTe version 4 0 ServicePack3 and on IBM Workstation using AIX Even if you recompile the IDL code the pro grams will not work with versions of IDL before 5 00 since we use for array subscribting In order to run EASY it is not necessary and not advised to compile the program yourself For the different versions we provide a set of easy_ sav files which include all routines which are required to run the program However you should have access to the easy_startup pro routine which loads the easy_ sav file into your IDL session 2 1 2 FACSIMILE A Facsimile executable is found within this distribution It was compiled using the Lahey Fortran 90 compiler V4 5 for 32 bit Windows systems and the f77 compiler for AIX using the usubrx f file containing the i o routines for large input and output files This version of EASY does not run with the standard executable of Facsimile since the usubr routines are required for proper file 1 0 Forschungszentru
20. her provide a reference date corresponding to time 0 or if PLOT ref_date use is set the reference time TIME SEC SINCE dd mm yyyy hh mm ss provided by the input data file is used for plotting the time axis If this parameter is not set the axis will be in seconds as given by the input file 3 4 Multi box assignments The command lines for multi box problem differ slightly from their previously defined commands In general there is an optional argument box_index which is setin lt gt brackets 3 5 SENSITIVITY STUDIES 15 name identifier lt box_index gt functionname lt arguments gt Nearly all commands of section 3 3 can be modified in order to assign parameters to arrays of boxes Since EASY can work on 1 dimensional problems only there is only one additional index for the box number 3 4 1 Geometry Facsimile can be initialized with some special parameters NBOX number_of boxes BODY type_o DELTA_H lt thickness_of_layer gt AREA lt area_between_layers gt VOLUME lt volume_of_the layer gt K_D lt exchange_parameter gt LENGTH lt length gt These parameters are not required for a box model since no volume depended terms are calculated For a 1 d model you must at least specify the number of boxes GEOMETRY NBOX and the exchange parameter GEOMETRY K_D All parameters are assumed to be in the same units If you specify th
21. ions ccc cee eae 9 20 U HIS soe eek da dened lersteks 12 Unix en teen Shake eae theese 2 W white Space escarnio eee 8 Windows ow ccc cece cece eee n eens 2 25 26 INDEX
22. le type Valid types are DAT data input file for Facsimile special format dat files use one line of header with separated entries all other lines of the files are input data records which contain numerical input only 3 3 ASSIGNMENTS 13 ENZ data input file for Facsimile using the enz file style ELOG log file after preprocessing the user script HTML html document describing all variables used for writing the facsimile file FAC facsimile input file OUT facsimile output log file CS facsimile output data file for concentrations and parameters PD facsimile output data file for production and destruction rates KV facsimile output data file for the actual values of the rate constants and reaction rates TR facsimile output data file for the actual values of the transport matrix and mixing ratios Only dat enz and easy files are input all other are produced by the program In addition postscript graphic files are produced from the cs pd tr and kv files These files have ps appended to the respective file names of the output data file Ct ENZ masterl enz ELOG my_log HTML xxxxx FAC inputl OUT inputl PD pd123 dat CS cs dat KV abc TR abc un un td El un nnn un EE EL EL Ed EZ un un Example 3 7 File definitions In normal operation it is not necesarry to use these command since EASY will choose the projectname with the respective default extension to creat
23. lue FACS STEADY_STATE_TIME number of seconds FACS USUBR_MSG 0 1 None of these parameters is required for a standard run The time frame of the run is provided by the input file and output is written at each new record from this file You might use the following data file for a simulation of 1day Example 3 9 Data file for a one day run in the DAT format with output at O h 12 h 24h If you want to have additional output at other times you might either add lines to the data file or you might specify the OUTSTEP keyword like in the following example FACS OUTSTEP 300 Example 3 10 Using the outstep parameter to specify output every 5 min in addition to the output defined by the input file If you want to run a steady state run you must specify the time after which you think the steady stae is reached Pleas specify the STEADY_STATE_TIME keyword like in the following example FACS STEADY_STATE_TIME 864000 Example 3 11 Using the steady state time parameter to specify a 10 day approximation of the staedy state for each each input data set 3 3 10 Plot Parameters The plot parameters are used to setup the style for the diagnostic plots rows number_of_rows cols number_of_columns merge 0 or 1 rel te dd mm yyyy hh mm ss ref_date use landscape 0 or 1 pagetitle text stamp 1 or 0 or 1 skip missv number The parameter PLOT ref_date can eit
24. m Jiilich is the owner of a Facsimile site license The program must not be distributed outside Forschungszentrum J lich without a permission of AEA Technology to do so 2 2 Setup The EASY files are located on ich227 ich kfa juelich de usr local icg icg idl_source easy 2 2 SETUP 5 2 2 1 directories and files All files are within the directory easy with a number of subdirs easy program containing program code idl idl input files pro easy sav facsimile facsimile executable facsim_b exe doc documentation and info easy_doc html node html easy_doc ps data input data and examples defaults usefull definitions dat defaults txt alias txt alpha test userscripts during the alpha testing phase alpha00l easy alpha002 easy alpha003 easy test_v2 tests for the version 2 easy incoming directory for exchange with test users install directory for the local installation containing easy_install cmd for a guided installation for WinNT4 0 easy_remove cmd for removal of easy on WinNT4 0 The most convenient way to use easy is via the idl_source easy directory which can be used from both Windows and Unix systems This directory will always contain the latest available version If you want a local copy of easy it is advised to copy the whole structure onto your workstation by the using the easy_install cmd procedure 2 2 2 Environment variables Be sure to have a number of environment variables set to the respec
25. ntly Asked Questions 5 1 relevant news groups Q Which are relevant news groups and information on the web A kfa icg3 forum idl kfa icg3 forum modell kfa forum idl 5 2 FACSIMILE Q Is there a size limit for arrays in Facsimile A 5 3 IDL Q Which versions of IDL can be used A IDL5 0 5 1 5 2 5 4 Easy Q What is the maximum number of reactions species etc A We never tested that so far However there is a limitation reading the output files with IDL in order to produce postscript files A single line of data must not exceed 65534 char of input with is a maximum of about 4600 columns in one of the output files Q When are species in reactions parameters and variables A If a specie name occurs on the left side of an assignment it is always set to a parameter and it occurs in the settings section of html file All other species are assumed to be variables 20 Chapter 6 Things to do analysis tools budget sensitivity scatter plots necessary The analysis tools are still in a preliminary status 21 Chapter 7 Release notes 7 1 notes 1998 july 20 VERSION Version number now 2 9a facsimile code IMPORTANT CHANGE IN FACSIMILE CODE GENERATION during a change in the facsimile code generation the calculation of settings were cor rupted An error in the facsimile code could occur if a setting was function of an other setting Also an error with time handling in the facsimile code was corrected Pl
26. ry factor a full model run will be executed which might need much computer time Even if the SENSITIVITY command is present in the EASY script it must be started via the SENSITIVITY keyword or via the sensitivity check box of the widget The sensitivity2 3 6 Analysis tools The output of the EASY model runs is converted into time series plots as first level tool for the analysis of the output However often it is requested to have correlations between different input and output values of the model or to get an overview over the budgets or The selection menu Proposed structure of a analysis menu e selection of analysis e selection of columns files to be requested e output of the selected columns in single file e plot of selected columns versus one other column e correlation analysis Chapter 4 Examples In this chapter a few simple examples will show the application of EASY All examples will be distributed with the EASY program for test purposes 4 1 Two coupled first order reactions in one box In the following we will simulate the reactions A gt B gt C write down the reactions gt B gt C write down the reaction constants k A gt B ex1 CONST LAMBDA 200 k B gt C ex1 CONST GAMMA 400 define the function used CONST FUNCTION 1 initialize the variables INITIAL CONST 1 INITIAL A CONST 1000 define the scaling factor LAMBDA CONST 1 GAMMA CONST 1 set
27. tio of compound calculated from C x t and the respective of temperature 7 and pressure p From the reactions and the transport equation the following differential equation can be defined IC g TI kp p T P C k p T D C k p T 1 1 where C Co z t Cn z t denoting the array of concentrations of trace gases and k ko km denoting for the rate constant of the respective reaction 1 2 What EASY does In general Equation 1 1 cannot be solved analytically thus numerical integration is necessary to solve it with respect to initial and boundary conditions Facsimile is one of the most abundant and well tested programs to solve differential equations of the above type However it is not always easy and instructive to write Facsimile code in order to solve a given problem EASY transforms the simple user written code see Chapter 3 for a detailed description of the user code into a program code of Facsimile Depending on the user input code typically found in a easy file the different species are handled as settings or as variables All information about the run is also available through a htm1 file giving a fast debug tool Facsimile then handles the time dependent or steady state integration of the set of variables After the integration EASY takes control again an provides a number of tools to plot output of the Facsimile run It is planned to provide more tools over the time sensitivity analysis
28. tive values The value may be different for different workstations Please see your system administrator if you are not sure about these settings EDITOR editor program WinNT C programme pfe pfe32 ex Unix export EDITOR em BROWSER html browser program WinNT C programme netscape navigator program netscape exe Unix export BROWSER net scpe GSVIEW viewer program for postscript files WinNT C Programme gstools gsview gsview32 exe 6 CHAPTER 2 RUNNING EASY Unix export GSVIEW gv FACSIMILE facsimile executable WinNT C easy program facsimile facsimb exe Unix export FACSIMILE facs_aix EASY_DIR directory of the easy program for search purposes of files WinNT C easy Unix usr easy 2 3 Getting started The EASY environment is started within IDL 1 start IDL 2 load program sav file IDL gt easy_startup 3 run EASY in the interactive mode IDL gt easy You will be asked for a file name easy and you can The following keyword can be used when calling EASY TEST_ENVIRONMENT test the setting of the environment variables NEW_EASY FILE open the EASY user manual this file in ghostview do not run HELP_VIEW open the EASY user manual this file in ghostview do not run SHORT_HELP display a short help information message window no run NO_MESSAGE quiet mode no messages in the scroll IDL area FILE_MESSAGE write messages into file NO_TIMING no time information in the mess
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