J. Chem. In$ Comput. Sci. 1987, 27, 137-143 grateful for helpful discussions with Drs. P. Willett, S. M. Welford, and J. M. Barnard. REFERENCES AND NOTES Lynch, M. F.; Barnard, J. M.; Welford, S. M. “Computer Storage and Retrieval of Generic Chemical Structures in Patents. 1. Introduction and General Strategy”. J. Chem. InJ Comput. Sci. 1981, 21, 148-150. Barnard, J. M.; Lynch, M. F.; Welford, S. M. “Computer Storage and Retrieval of Generic Chemical Structures in Patents. 2. GENSAL, a Formal Language for the Description of Generic Chemical Structures”. J . Chem. Inf. Comput. Sci. 1981, 21, 151-161. (3) Welford, S. M.; Lynch, M. F.; Barnard, J. M. “Computer Storage and Retrieval of Generic Chemical Structures in Patents. 3. Chemical Grammars and Their Role in the Manipulation of Chemical Structures”. J . Chem. Inf. Comput. Sci. 1981, 21, 161-168. Barnard, J. M.; Lynch, M. F.; Welford, S. M. “Computer Storage and Retrieval of Generic Chemical Structures in Patents. 4. An Extended Connection Table Reprsentation for Generic Structures”. J. Chem. In$ Comput. Sci. 1982, 22, 160-164. Barnard, J. M.; Lynch, M. F.; Welford, S. M. ‘Computer Storage and Retrieval of Generic Chemical Structures in Patents. 5 . Algorithmic Generation of Fragment Descriptors for Generic Structure Screening”. J . Chem. InJ Comput. Sci. 1984, 24, 57-66. Barnard, J. M.; Lynch, M. F.; Welford, S. M. “Computer Storage and Retrieval of Generic Chemical Structures in Patents. 6. An Interpreter Program for the Generic Structure Language GENSAL”. J . Chem. I f . Comput. Sci. 1984, 24, 66-70. Welford, S. M.; Ash, S.; Barnard, J. M.; Carruthers, L.; Lynch, M. F.; von Scholley, A. ” The Sheffield University Generic Chemical Structures Research Project”. In Computer Handling of Generic Chemical Structures; Barnard, J. M., Ed.; Gower: Aldershot, 1984; pp 130-158. von Scholley, A. “A Relaxation Algorithm for Generic Chemical
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Structure Screening”. J . Chem. InJ Comput. Sci. 1984, 24, 235-241. (9) Gillet, V. J.; Welford, S. M.; Lynch, M. F.; Willet, P.; Barnard, J. M.; Downs, G. M.; Manson, G. A.; Thompson, J. “Computer Storage and Retieval of Generic Chemical Structures in Patents. 7. Parallel Simulation of a Relaxation Algorithm for Chemical Substructure Search”. J . Chem. Inf. Comput. Sci. 1986, 26, 118-126. 110) . , Lynch. M. F. ‘Generic Chemical Structures in Patents (Markush Siructures)-the Research Project at the University of Sheffield“. World Pat. InJ 1986, 8, 85-91. (11) Dittmar, P. G.; Farmer, N. A,; Fisanick, W.; Haines, R. C.; Mockus, J. “The CAS ONLINE Search System. 1. General System Design and Selection, Generation and Use-of Search Screens*: J . Chem. InJ Comput. Sei. 1979, 19, 51-55. (12) Lederberg, J. “DENDRAL-64. A System for Computer Construction, Enumeration and Notation of Organic Molecules as Tree Structures and Cyclic Graphs. Part 2. Topology of Cyclic Graphs”. NASA CR-68898, National Aeronautics and Space Administration Report No. N66-14074, 1966. (13) Lederberg, J. ‘DENDRAL-64. A System for Computer Construction, Enumeration and Notation of Organic Molecules as Tree Structures and Cyclic Graphs. Part 3. Complete Chemical Graphs: Embedding Rings in Trees”. NASA CR-123176, National Aeronautics and Space Administration Report No. N71-76061, 1971. (14) Lederberg, J. “Topological Mapping a r g a n i c Molecules”. Proc. Natl. Acad. Sci. U.S.A. 1971, 53, 134-139. (15) Balaban, A. T.; Filip, P.; Balaban, T.-S. “Computer Program for Finding All Possible Cycles in Graphs”. J . Comput. Chem. 1985, 6(4), 316-329. (16) Morgan, H. L. “Generation of a Unique Machine Description for Chemical Structures-a Technique Developed at Chemical Abstracts Service”. J . Chem. Doc. 1965, 5 , 107-113. (17) Cooper, D. C.; Lynch, M. F. “Review of Variety Generation Techniques”. British Library R & D Report No. 5586, London, British Library, 1980. \~
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ARTS: A Flexible Laboratory Instrument Control Language W. A. SCHLIEPER and T. L. ISENHOUR*
Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84321-0300 J. C. MARSHALL
Department of Chemistry, Saint Olaf College, Northfield, Minnesota 55057 Received March 10, 1987 A generalized computer program, ARTS (Analytical Robot Telecommunications Software), has been developed to give the research scientist more flexible control of laboratory robots and instruments. As a stand-alone program, ARTS is a complete laboratory control language. ARTS can also be an extension of other software in either a master or slave mode. As master, ARTS can call on other software to perform certain tasks. In a slave mode, ARTS can act as a sensory extension of the calling software. ARTS is a flexible laboratory control language capable of adapting to changing laboratory requirements. INTRODUCTION Robots are important laboratory instruments, and as robot use increases, so does the need for improved external control by computers. Current laboratory robots are principally used to perform repetitive operations.l4 In research laboratories, the experiments performed are more varied and require diverse procedures’ including changing chemical or instrumental procedures on the basis of intermediate results. For laboratory robots to achieve maximum utilization in the research laboratory, it will be necessary to have external computer control designed for maximum flexibility. Attempts have been made to improve communication between robot systems and external computer^.^^^ These examples show the ability of the robots to interact outside their local environment. Individually these attempts address part of a bigger problem, which is the need for a more versatile robot control language to deal with changing laboratory requirements. 0095-2338/87/1627-0137$01.50/0
A generalized computer program, ARTS (Analytical Robot Telecommunications Software), has been developed to give the research scientist more flexible control of laboratory robots and instruments. Flexibility has been incorporated into the software design to promote greater software control. ARTS is capable of controlling laboratory robots and instruments on its own or in conjunction with other standard software packages and runs under the MS-DOS microcomputer operating system. ANALYTICAL ROBOT TELECOMMUNICATIONS SOFTWARE As a stand-alone program, ARTS is a complete laboratory control language that can interpret commands in either interactive or batch modes. The ARTS interpreter is written in the C programming language and uses Reverse Polish notation invented by Lukasiewicz.Io Each line of input is parsed according to precedence rules of the arithmetic operators 0 1987 American Chemical Society
138 J . Chem. If. Comput. Sci., Vol. 27, No 3, I987 Table 11. Conimands llaed in. .AKI'Y ..
Table I. Precedence Rules of Operators"
_ I _ _
ooerators
tsDe
Drioritv
functions not. unary plus, unary minus (power j (multiplication) * i . MOD [addition) +, (comparison) = (equality) =, < > (logical) and (logical) or (logical) xor
prefix prefix infix infix infix infix infix infix infix infix
10 9
~
8
"Operators of equal importance are specified on the same line
(Table I). The arguments associated with operators of higher priority are evaluated before arguments corresponding to operators of lower priority. Arguments of operators with equal precedence are evaluated from left to right. Parentheses can be used to override the order of evaluation. Operators in Table I are of two types, infix and prefix. Infix implies that the operator is between two arguments as in 3+4
+
where the operator acts on the two arguments 3 and 4 to return the sum. A prefix operator acts upon one argument immediately following it, an example being N O T .A where the operator NOT operates on the value stored in variable A , returning the logical opposite. Although the internal representation is in Reverse Polish notation, the actual language interpreted is a combination of BASIC commands, operating system commands, memory management commands, instrument commands, and commands specific to ARTS. BASIC protocol was chosen for ARTS because most scientists have a working knowledge of BASIC programming. The use of a familiar instruction set will enable most scientists to use ARTS immediately. Operating system commands consist of drive and file management commands (Table 11). Without any additional parameters, the C D command returns the default drive and directory to the screen. When the C D command is followed with a valid directory, the default directory is changed. The COPY, R E N , and DEL commands allow the programmer complete control of the status of disk files from within ARTS. While all of the operating system commands can be accessed in batch or interactive mode, the EDIT, TYPE, and DIR commands are mainly used in interactive debugging. The EDIT command invokes a user-specified editor allowing the programmer to modify routines without leaving ARTS. The TYPE command allows the user to display the contents of an ASCII (American Standard Code for Information Interchange) file on the screen for inspection. The DIR command displays information about files in the default or specified directory on the screen. In the interactive mode, ARTS also allows direct access to the operating system. Memory management commands allow greater control over variables than standard BASIC (Table 11). Variables are represented in programs by any combination of ASCII letters, numbers, and nonoperator symbols up to 30 characters i n length. The first character of a variable must be a letter. The two define statements, D E F and DEFS, are used to define arrays of numeric and string variables. A nonarray variable can be explicitly defined by using one of the define commands or implicitly defined the first time it is encountered in a routine. ARTS does not require that a string variable end with a dollar sign ($). The DISP command displays the name, type, and value of all defined variables in memory. The ERA command can be used to selectively erase any or all memory variables. All memory management commands can be used in either
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Operating System Commands CD: change default drives and/or directory; can alho be used t display current dri1.r arid directory COPY: copy a disk file io a different disk file DEI.: deletes disk file(s) D I K : director) lisiings EDIT: invokes a bser-spt R E h : rcnauie: ii d i b k file hiemor) Alandgermrit Zomniaiids DEF: defines iiuiiicric \,;iridblcb DEFS: definch string vdr-iahlea LjISP: disp1a)s all variables in inciiiurg EK.4: erases s;ariableP from iiizmory stordgc Additional AH TS Cumnianda and Euiiction K t p E\'AL.: Lxcciitcs a string or \ariable-contaiiiinE htrirlg SDEF: saves default values to a disk file LDEF: loads defalilt ~ a l u e sfrom a disk iilc ECHO: toggles echo of siibroutine command 1iiie.s ASSlS'l : displaja actibity on communication liiizs 'IT: returns conli-ol ti) opcrating s)steiii fiinction key used i
