This program embodies most features deemed necessary for this type of calculation:

• Watson's reduced asymmetric top Hamiltonian up to decadic terms, with Wang factorization

• Reductions A and S, representations I^r and III^r (note the idiosyncrasy that the latter is not III^l so that signs of the off-diagonal quartic, sextic.... constants will be reversed)

• J up to 250, N.lines up to 10000, the latter can easily be increased by changing NLINES in PARAMETER statements

• Lines can have differing measurement errors for unequal weighting and fitting of blended lines is supported

• Lines can carry annotations, both at the end of each transition, as well as between transition declarations, in the form of full comments, or just spacing lines

• Automatic generation of entries for the various Q-type bands and the high-J, R-type bands (see J.Mol.Spectrosc. 177,240(1996) and 178,125(1996))

• Publication type formatting of resulting constants and cleaned up output of the frequency table for electronic deposition purposes

• Output of the correlation matrix, stick diagram of correlation coefficient distribution, contributions to frequencies, and summary of worst lines in the fit

• Output of the h_ii coefficients for identifying the most influential transitions (those with h_ii>0.5 are suspicious, those with h_ii>0.9 will definitely determine the fit), and of DFBETAS diagnostics for sensitivity of fitted constants to transitions in the data set

• Output of a constants file for use by ASROT and of .lin and .par files for use by SPFIT

• On-line modification of data: line exclusion, insertion, deletion, as well as on-line decisions concerning the parameters of fit

• checks for common daset errors such as duplicated lines, incorrect blend specification and split blends

	ASFIT.FOR The listing - it is recommended that extension .ASF be used for the data files, .RES for the results files, and .CON for the constants files for use by ASROT ASFIT.EXE Executable for those who have problems compiling for Windows - should work for W95/Pentium I upwards.       Examples CB.ASF Specimen data set for chlorobenzene. NOTE: In some Windows configurations your browser might want to open the .ASF files directly with MediaPlayer or another multimedia player, since this is one of the default extensions for movie formats. The result is of course an error message - in such case use the SAVE TARGET AS or the SAVE LINK AS option of the browser (obtained with right mouse click on the link), and only then inspect the locally saved file with a suitable editor. CB1.ASF Second data set for chlorobenzene - this one goes up to J=249 for testing PENTIUM III's etc. Note the use of several types of clarifying annotations, which are carried over into the output files. BENCH.TXT List of benchmarks for this program + chlorobenzene data set recorded on various computers: this is really a trivia item reflecting the rapid development of computers HSSH.ASF Some of the first data which showed that S-reduction is really necessary (read this note if your browser wants to open this as a multimedia file) T2O.ASF Tests various high-order c.d. terms, in this case reduction-A, representation Ir (read this note if your browser wants to open this as a multimedia file) T2O.RES Results file for T2O.ASF T2O.CON Constants file produced by ASFIT from data T2O.ASF for use by ASROT   Associated programs LINASF.FOR Converts a .LIN file of SPFIT into a block of frequencies in the .ASF standard. For a complete .ASF file it is still necessary to manually add the header with values of constants. LINASF.FOR Win32 executable SORTAS.FOR Sorts transitions in an .ASF file according to many different criteria. Do not use on data files containing blends, since the constituent lines may not stay together. SORTAS.EXE Win32 executable

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        Calculation of frequencies and/or energy levels for an asymmetric rotor by using Watson's reduced Hamiltonian in representation I^r, and reductions A and S.

• The current limits are J<300, and 91204 lines in the output file. The line limit is partly due to the now historic use of temporary storage of calculated lines prior to sorting in frequency

• Calculated lines carry intensity, line strength, lower level energy, and transition type

• All data necessary for the calculation can be input interactively. The input list is quite long so that more often a pipeline of the type ASROT<DATA.IN is used, where the file DATA.IN contains the necessary input

• ASROT can use constants files produced by ASFIT

• Most usefully in our practice - results files from ASROT can be displayed graphically with ASCP

	ASROT.FOR The listing - it is recommended that extension .ASR be used for the results files ASROT.EXE Executable for those who have problems compiling for Windows - should work for W95/Pentium I upwards. TRIAL.IN Trial input file, which can be reedited and used for quick predictions in pipeline mode run with the command of the type ASROT<TRIAL.IN TRIAL.ASR The results file obtained from TRIAL.IN - this can be viewed with ASCP   Associated programs ASRBAND.FOR Converter of an abbreviated .ASR file into a .DAT file for use by gle, such that it results in an overbar with markers annotating positions of lines in a band. Caters for reversing bands, up/down markers, longer selected markers, and choice of quantum number determining marker length. ASRGLE.FOR Converter of an .ASR file into a data file for plotting a stick diagram of the calculated spectrum with gle. This method has now been superseded by direct gle output from ASCP, but there are still some options, such as line blending unique to this program.

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        Please note that the currently supported version is ASCP_L. Even though that program is part of the AABS package, it is also recommended for standalone operation. The notes below are intended to serve as additional documentation, but the executables now have legacy status.

        We find this program invaluable, both in MMW and FTMW work. It started life as ASPEC, which printed the stick spectrum on a band of paper. The resulting colour graphics version was called ASC, and the name ASCP came into use for the version, which could display processed output from Pickett's SPCAT.

        The current version is the most Windows compliant version so far, and has been tested from W95 up to XP. The default program size is 800x560 points, but it is possible to change this with a suitable configuration file. The principal features are:

• Display of up to 100000 lines from up to 20 different data sets

• The display can be either a stick diagram or simulated spectrum or sticks + simulated spectrum. Spectral simulation can be for zeroth, first or second derivative of Gaussian or Lorentzian lineshape function - example, and also inclusive of Doppler doubling for jet spectra

• Input of data in .ASR format of ASROT, which can come from ASROT itself, or from SPCAT, as converted from .OUT files with the program PISORT

• Data files in .CAT format of SPCAT can be read directly

• Batch input mode for hands-off input and merging of many data sets

• Filtering of input data sets according to frequency and intensity, and possibility of outputting the filtered data

• Different data sets can be displayed in selectable linestyles and overall relative intensity

• Complete horizontal and vertical scrollability

• Movable cursor displays parameters of lines currently under the cursor (all six SPFIT/SPCAT quantum numbers per energy level, transition frequency, intensity, lower level energy)

• Subsets of transitions can be highlighted on the basis of several different definitions of commonality: the same value of a given common quantum number, the same data set, or the same transition type

• Two colour coding schemes for lines are available. Colour can be according to transition type: various shades of red for ^aP, ^aR- and ^aQ-types, greens for b-types, blues for c-types, and purple for unrecognized transition type. Alternatively, colouring can be according to the number of data set

• Several selectable overall colour schemes for the display

• Intensities of overlapped lines can either be summed or not

• Help screen, summary screen of input, scrollable listing screen for the ASCII data

• Output of current screen as files for the gle program which gives a route to PostScript printouts

• The program has a half-height option so that ASCP and SVIEW can be used to display predictions and spectra in the form of synchronised strips for easier assignment work - example

• ranges and names of recorded spectra can be indicated on the plot if the file LIST generated by SLIST is in the same directory as the other input files

        Summaries and brief discussions of ASCP are given in J.Chem.Phys. 109,10263-10272(1998) and in J.Mol.Spectrosc. 199,5-12(2000), which can serve as citations of the use of this program. Various other examples of its use are referred to at the top of its listing.

	Current version ASCP.FOR The listing - this is the currently supported version of the program, tailored for compilation with CVF6. The program uses Microsoft graphics and the issues associated with this are discussed separately. ASCP.EXE The CVF6 executable of the above: 100000 lines, 20 data files. Needs about 6.5Mbytes of memory, but runs happily enough on a P120/32Mb/W95 system. Key properties of the graphics, i.e. window size and the display font are now read from the file ASCP.CFG (below). The colour depth of the display should be at least 8 bits (256 colours). Running conditions and installation are identical to those discussed in connection with SVIEW Drag and drop operation is possible on all three input file types, i.e. .ASR, .CAT and .INP. The file can be dragged onto the ASCP icon and, once file type option is set as required, the dragged file will be read in and processed appropriately. Irrespective of the operating system the program assumes that the default directory for file names specified in the batch input .INP file is the directory containing that file. The ECHO.ASC file, if specified, will also end up in this directory. ASCP.CFG Configuration file for ASCP, which has to reside in the directory C:\ROT. ASCP_KEYS.PDF Summary of command keys for ASCP. The pairs of cursor keys for scaling and scrolling operations have been selected on the basis of position on the QWERTY keyboard. The intended ergonomy of use is perturbed on some other (e.g. German, French) keyboards, in which case a possible remedy is to switch to the EN keyboard while using this program. A byproduct of rapid use of these control keys is that the user can inadvertently press the Ctrl Q key combination, which stops the program and it no longer responds. If this happens press Ctrl S.         ASCP Picture Gallery   Snaps for current graphics: H2O2.GIF H2O2.PS Display of the .CAT file for H2O2 from the JPL catalog with a plot of both a stick diagram and of a simulated spectrum. The first file is an ASCP screenshot and the second contains PostScript output generated for this display with option G and the gle package. HCCCN.GIF Simultaneous display of all catalogue files for HCCCN from the Cologne Database. The cursor displays parameters of one of the J''=50 l-doublets for the doubly degenerate v6=1 satellite, and all lines of this satellite are highlighted. Colour coding of datasets is used. HCCCN.INP The batch input file for the above. C2H3NC.GIF Display of the catalogue file for vinyl isocyanide from the JPL catalog (the file c053007.cat). The J=41<-40 aR-type band is highlighted, while the cursor is positioned on a line of the K-1=5<-4 aQ band   Snaps of screens for older graphics versions: MECN.GIF The J=17<-16 rotational transition of methyl cyanide at 313 GHz and room temperature. The ground state is highlighted, while the cursor is on the upper Kl-1=0 component of the v8=1 doubly degenerate satellite. Note that there are five lines under the cursor, due to the hyperfine structure which is unresolved on this scale. CB.GIF The J=3<-2 transition in the FTMW spectrum of parent chlorobenzene at 1K with visible chlorine hyperfine structure. The two K-1=2 transitions have been highlighted, and the cursor is on the strongest K-1=0 hyperfine component. R22.GIF MMW spectrum of the HCFC-22 molecule (CHF2Cl), with several isotopomers and vibrational satellites read in. The marking option is used to select the K=33 Q-branch - see if you can spot it in the spectrum in Fig.1 of J.Mol.Spectrosc. 184, 150 (1997).   Legacy versions ASCP_old.FOR Listing of the last version prior to the use of CVF6 - this is no longer supported since there are too many differences to keep a common version for all compilers. This version also has some limits on the size of the quantum numbers (basically two digits). This listing and the executables below are really only kept for use in emergencies. ASCP_M5.EXE Standard compilation of the above (MSF5, 12000 lines, VGA graphics) - this will run on all versions of DOS/WIN which allow full screen MS-DOS mode. The program requires about 530 k of low DOS memory, if there are problems check this with the MEM/C command in the DOS window (second number from the bottom) ASCP_PS1.EXE MSPS1 compilation of ASCP_old - more lines (100000) and VGA graphics, requires the DOSXMSF.EXE 32-bit extender. Run this in full screen mode in an MS-DOS window, in which the detection of Windows from DOS programs has been blocked ASC.FOR The much older version, which displays six, and not twelve quantum numbers but is not limited in their values ASC.EXE MSF5 executable for the above, requires the ANSI.SYS utility of MS-DOS to be loaded.   ASCP input/output examples SAMPLE.INP Sample input control file for reediting. Notes: the filenames are to be specified without any path, ASCP assumes that the data files are in the same directory as the .INP file .ASR and .CAT input files can be mixed do not change any of the descriptive comments at the beginnings of lines as these are sometimes used by the program when sorting out input problems KATALOG.PS Sample PostScript output via gle, which demonstrates how ASCP can be used to browse through a suitable catalog of spectral species. In this case the relative intensities for the various molecules have been adjusted for comparable intensity. Relative to standard output only the top comment line has been added, and legends have been changed from file names to physically meaningful descriptors.

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        These are several postprocessing programs to deal with output and data associated with SPFIT/SPCAT. They should compile with any sensible FORTRAN compiler, but PISORT really requires a 32-bit compiler.

        PIFORM and PISORT are tested regularly against recent versions of SPFIT/SPCAT, but they do get caught out now and again by some format changes. If this is found to be the case please send me a note including the relevant .OUT or .FIT files.

        The Crib-sheet is a quick-reference guide to SPFIT/SPCAT arising from experience gained on using these programs in the IFPAN laboratory.

	PISORT PISORT.FOR To extract and to sort calculated transitions from the .OUT output from SPCAT. The lines are sorted in frequency and output can be to either: frequency sorted set of unmodified .OUT lines data file compatible with the .ASR standard as used by ASROT. This can then be viewed graphically with ASCP (although note that ASCP can now read .CAT files directly) Intensities can be recalculated for a different specified temperature, but it is assumed that the SPCAT output is for 300K. Some rudimentary filtering of the data into subsets of interest is possible and can be extended. PISORT.EXE CVF6 executable for any Windows to process files with up to 100000 lines, graphics is not used but a 32bit compiler is required because of internal storage requirements.       PIFORM PIFORM.FOR To reformat the .FIT output into a form closer to the requirements for publishing: the values of constants and errors are merged into the standard x.xxxx(xx) type notation it is ensured that a decimal point is preceded by a leading zero, where necessary readable correlation matrix is produced standard errors are determined for constants NEW: it is possible to put descriptive annotations in the .LIN file, that will be echoed to the output to produce a more informative printout. An annotation can be placed at the end of a transition declaration line, in the form of the character !, or this character followed by descriptive text. These annotations will be transferred to the PIFORM output, in such a way that a lone ! will produce an empty separating line, and ! with text will echo the text between separating lines. As an example this input (.FIT from current SPFIT) or this input (.FIT from one of the last FORTRAN versions of SPFIT), both lead to this output. PIFORM.EXE Executable for any Windows compiled with CVF6        PISLIN PISLIN.FOR This program can perform two different types of operations on .LIN files used by SPFIT: checking for line duplication and for components of blended lines existing in different parts of the dataset, as well as some automatic corrections sorting of the .LIN file according to any quantum number, change in quantum number, frequency and magnitude of error. Sorting operations can be cumulated as many times as necessary by means of subsorting within the criterion of an immediately preceding sort. One possible task is to sort lines into blocks for a given vibrational label, such that in each block lines are sorted into bocks of P-, Q-, and R-type transitions, each such sub-block is sorted in Ka, and each Ka sub-block is then sorted in J. The program only rearranges the ordering of .LIN file lines, so formatting and annotations in these lines are preserved. PISLIN.EXE Executable for any Windows compiled with CVF6        Some other programs LINASF.FOR LINASF.EXE Converter of line information from the standard in .LIN files to that of .ASF files used by the ASFIT program. All quantum numbers other than the three asymmetric top quantum numbers per level are discarded.    PISFIT.FOR To extract from the .FIT output those lines which have obs-calc deviation in excess of a specified criterion - useful for large data sets. A similar feature is currently also available in PIFORM      CRIB sheet CRIB.HTM This is a Crib sheet for SPFIT/SPCAT, which may be used in addition to HMP's documentation contained in http://spec.jpl.nasa.gov/ftp/pub/calpgm/spinv.pdf Please note that another clarification effort is available on the Cologne group website at http://www.ph1.uni-koeln.de/cdms/pickett/index.html

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        CONVC carries out the following conversions of asymmetric rotor constants:

• Watson I^r,S to Watson I^r,A
• Watson I^r,A to Watson I^r,S
• vanEijck,Typke to Watson A
• Kirchhoff to Watson A
• Watson I^r,A to Watson III^r,A

        Some of these conversions work up to sextics, and some convert errors. This program has never really been finished and has been modified as necessary.

        PLANM is just a handy calculator for some quantities derivable from rotational constants. Input is from the keyboard, output is to screen and is echoed to file PLANM.OUT.

	CONVC.FOR The listing. The data is to be in the .CON format as used by ASROT and ASFIT. Main output is to screen and is also appended to the file CONVC.OUT. Additional output in the .CON format is appended to CONVC.CON. CONVC.EXE Windows executable TRI.CON Sample constants file for use with CONVC CONVC.OUT Output for Watson's A-S conversion of the above, compare with refitted values in Table 2 of J.Mol.Spectrosc. 178,125(1996)     PLANM.FOR The listing PLANM.EXE Windows executable PLANM.OUT Sample output

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        This program explores the validity of various order planarity relations in Watson's reduced Hamiltonian (reduction-A, representation I^r), using the formulae from Watson, J.Mol.Spectrosc. 65, 123 (1977).

        Input requires sextic-level constants to be in a file in the standard as written by ASFIT. PLAN will read errors in constants and propagate them appropriately into errors in the planarity defects D_i, D_q, D_s. The output is in the form as used in a comparison of such moments for several molecules, made in Table 3 of Kisiel, Pszczolkowski, Z.Naturforsch. 50a, 347 (1994).   Output is written to screen and is also appended to file PLAN.OUT.

	PLAN.FOR The listing. PLAN.EXE An executable for any DOS/Windows. TRI.CON Constants file for ground state trichloroethylene from J.Mol.Spectrosc. 178,125(1996). PLAN.OUT The output for the above. Note that the sextic defect is not determined with significance even though the sextics are quite precise.

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