ASFIT

ASymmetric top FITting program


        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 Ir and IIIr (note the idiosyncrasy that the latter is not IIIl 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 hii coefficients for identifying the most influential transitions (those with hii>0.5 are suspicious, those with hii>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 dataset errors such as duplicated lines, incorrect blend specification and split blends.

Some background references:  
     
The reduced rotational Hamiltonian: J.K.G.Watson in "Vibration Spectra and Structure" (J.Durig, Ed.), Vol.6, p.1, Elsevier, Amsterdam, 1977.
An introduction to the least-squares fitting of spectroscopic data (seminal tutorial): D.L.Albritton, A.L.Schmeltekopf, R.N.Zare, in "Molecuar Spectroscopy: Modern Research" (K.Narahari Rao, Ed.), Vol.II, p.1, Academic Press, New York, 1976
Introduction to the hitherto rarely used, but very useful additional statistical tests hii, DFBETAS etc.: J.Demaison, J.Cosleou, R.Bocquet, A.G.Lesarri, J.Mol.Spectrosc. 167, 400-418 (1994)
The trick for computationally cheap derivatives by application of the Hellman-Feynman Theorem: W.F.Rowe, E.B.Wilson, J.Mol.Spectrosc. 56, 163-165 (1975)
Calculation of the higher order matrix elements and plot of distribution of correlation coefficients: Z.Kisiel, L.Pszczolkowski, J.Mol.Spectrosc. 158, 318-327 (1993)
   
 
   
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.EXE 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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ASROT

ASymmetric ROTor predictive program


        Calculation of frequencies and/or energy levels for an asymmetric rotor by using Watson's reduced Hamiltonian in representation Ir, and reductions A and S. Main features:

  • 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 and ASCP_L.

 
ASROT.FOR The listing - it is recommended that extension .ASR be used for the results files.
This source code dates back to 1972 in many segments and has been updated (21.03.2014) for smoother compilation with contemporary FORTRAN compilers (as tested with IVF and gfortran)
ASROT.EXE Win32 executable from IVF compilation.  This might also execute on a Linux distribution running on an Intel machine (tested with Ubuntu).
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
ASRBAND.EXE
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.
Documentation is at the top of the program listing.  A similar program, CATBAND, is available for use with .CAT output from SPCAT.

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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ASCP

Graphical previewer for spectral predictions generated by ASROT and by Pickett's SPCAT


        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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PICKETT

Programs augmenting H.M.Pickett's SPFIT/SPCAT

Crib sheet to SPFIT/SPCAT


        You will find below several add-ons that allow easier access to the powerful features of the SPFIT/SPCAT package.  These are:

  • Several postprocessing programs to deal with output and data associated with SPFIT/SPCAT. The most often used program from this family is PIFORM, which is tested regularly against various forms of SPFIT output.  There is always the possibility that it can get caught out by some output mode, so if this is found to be the case please send then me a note including the relevant .PAR, .LIN and .FIT files.
  • The Crib-sheet, which is a quick-reference guide to SPFIT/SPCAT arising from experience gained on using these programs in the IFPAN laboratory.
  • An annotated version of the SPIFT/SPCAT documentation aiming to bring out the internal links when loaded into contemporary browser plug-ins and to provide easier access to the program options

 

64-bit SPFIT/SPCAT executables

The 'official' executables from the jpl distribution are for 32-bit Windows and produce a "Memory allocation error" message for Hamiltonian sizes approaching 8000.  This is easily overcome on compilation to 64-bit executables, provided below for both Windows and Linux.  Please note that in both systems the memory requirement can now exceed the physical memory limit so it is useful to keep track of the size of the calculation.

 
spfit_ubuntu
spcat_ubuntu
Ubuntu (14.04) executables compiled with gcc by using the unmodified Makefile and unmodified source files from the jpl distribution.

spfit_64bit_zk
spcat_64bit_zk
Windows executables compiled with the "Visual Studio 2013 Community" package and its cl compiler.  These executables are in regular use under 64-bit Win7 and Win10.

The original Makefile is incompatible with the nmake command of the VS package so it was considerably modified.  Almost all of the source files needed changes in the code, but those were fortunately limited to the requirement for explicit typing of parameters in subroutine header lines.

These Win64 executables run at about the same speed as the jpl Win32 compilations, while the Ubuntu executables are about 30% faster.


  PIFORM
PIFORM.FOR
This program reformats the .FIT output into a form with improved readability and closer to the requirements for publishing.  For best performance it is recommended that .PAR and .LIN files are available together with the .FIT file.  PIFORM will do the following:
  • the block of lines is converted into a more compact form that can be used directly in electronic supplementary data,
  • the values of constants and errors are merged into the standard x.xxxx(xx) type notation with selectable number of error digits,
  • standard errors are determined for the fitted constants,
  • it is ensured that a decimal point is preceded by a leading zero, where necessary,
  • readable correlation matrix is produced,
  • DIAGNOSTIC LISTS:  several lists aiding analysis are printed:

                1/ a list of worst fitting lines (at the end of the output),
                2/ a list of worst fitted constants,
                3/ a list of largest correlation coefficients,

  • lines with (obs-calc)>3*err are flagged in the output so that they can be more easily spotted on scrolling through the output,
  • SUBSET STATISTICS: For the special case of several vibrational states PIFORM can produce a breakdown of data set statistics according to the value of the vibrational quantum number: separate output lines will be produced for pure rotation (MICROWAVE) and/or vibration-rotation (INFRARED) data.  This example of the pertinent part of such output comes from the recent global fit for the S(CN)2 molecule encompassing mm-wave and synchrotron data as published in J.Phys.Chem.A 117, 13815 (2013).
ANNOTATIONS: It is also possible to add annotations in the .LIN file that will be transferred to the PIFORM output.  Such annotations can be added at the ends of transition lines in the .LIN file and do not interfere with the fitting process.  Annotations should begin with the character ! or # and encode the following:
  • the character ! generates a separate annotation preceding the line containing this character.  The annotation line will contain any text that has been placed behind  !, until another ! or # is encountered in this line,
  • each additional ! character encountered after a given transition definition will generate a new annotation line - so that multiline blocks of annotations can be generated,
  • the character # places the text that follows behind it at the end of the current line of output.  Leading spaces in the annotation are ignored. 


CASE I
= Straightforward conversion: this
.FIT file  leads to this output.

CASE II = Conversion with annotations: the same .FIT file as above, complemented by this annotated .LIN file (when present in the same directory) leads to
this annotated output.

Notes:

  1. PIFORM started life in 1994 and tried to keep up with the evolution of output formats of SPFIT.  At some point it automatically recognised several different SPFIT output versions but this is no longer tested.  The program is currently only expected to work as intended with the most recent SPFIT version, dated 2007 in the jpl distribution.

  2. You should not have any BAD LINES in the fit if the scheme for transferring annotations from the .LIN file is to work properly.

PIFORM.EXE Win32 executable
piform Ubuntu (14.04) executable


  PISLIN
PISLIN.FOR
This program can perform two different types of operations on .LIN files used by SPFIT:
  • Checks for line duplication and for components of blended lines existing in different parts of the dataset. 
The identified problems are listed in file PISLIN.OUT and can then be corrected manually (recommended) or automatically.  This is a continuously used feature of the program and you will be surprised how many small errors can be found in a dataset of any reasonable size.
  • Sorting of the .LIN file according to any quantum number, change in quantum number, frequency and magnitude of error.
The 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 blocks 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 those lines are preserved.

PISLIN.EXE Win32 executable


  PICHAM
PICHAM.FOR
This is a reformatting program designed to make it easier to check the actual Hamiltonian matrix elements set up for a given parameter in the .PAR file.
PICHAM works on SPCAT output and the procedure is as follows:
  • set up a test parameter file in which values of all parameters are zeroed by setting them to a small value such as 1.000000000000000E-025. The value of the parameter of interest should then be set to unity. All parameters should be blocked from being modified by the fit by setting the parameter uncertainty ERPAR for each parameter to some even smaller value, e.g. 1.00000000E-037.
  • run SPFIT to generate a .VAR file for SPCAT. Alternatively the editing described above for the .PAR file could have been done directly on the .VAR file
  • run SPCAT by setting sorting EGYFLG in the .INT file to 5 to obtain a Hamiltonian dump with no diagonalisation
  • run PICHAM on the resulting .EGY file. Output will be written to the corresponding .HAM file, which contains an echo of the constants used for the calculation, followed by Hamiltonian matrices in square form, block by block. Full state labelling of up to six labels is suported.

The example files HTEST.VAR, HTEST.EGY, HTEST.HAM show you how you can check that in the prolate asymmetric rotor Hamiltonian the A rotational constant has matrix elements equal to K2. The E+, E-, O+, O- factorisation is also nicely visible.

PICHAM.EXE Executable for any Windows compiled with CVF6

    


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.



LINFIL

This program performs various filtering operations on the data lines in the .LIN file.  LINFIL can:
  • filter (=retain) data lines within a specified range of values of any of the twelve quantum numbers (options 1 to 12),
  • filter data lines within a given frequency range (option -1),
  • filter data lines within a given range of declared frequency uncertainty (option -2),
  • modify line frequencies by a specified increment (option -3),
  • change a given error to a different value (option -4),
  • assign a specified error to lines within a specified frequency range (option -5).
As many operations as necessary can be declared.  Filtering operations are carried out on the fly on each line in turn and are in the order of increasing absolute value of the filtering parameter.

LINFIL.FOR LINFIL.EXE The source listing and Win32 executable.  This is a console-type program so it is best launched from the Command Prompt (MS-DOS type) window opened on the directory containing the .LIN file to be filtered.  Running:
  1. use a text editor to prepare a suitable  LINFIL.INP file,
  2. run the program by typing LINFIL,
  3. the program will first look in the current directory for the  LINFIL.INP file, which is to contain the name of the .LIN file to be filtered, the name of the output file for passed lines, and the list of filtering conditions,
  4. the lines matching the filtering criteria are written to the file declared in  LINFIL.INP, rejected lines are written to LINFIT_CUT.OUT
LINFIL.INP Control file for the program to be reedited as necessary.  Instructions for setting up this file are contained at the top of the program listing.



CATFIL

This program is similar to LINFIL and performs various filtering operations on the predicted lines contained in the .CAT file.  The filtering options are declared in a simple ASCII control file, such as the example CATFIL.INP  given below.  CATFIL can filter lines according to a combination of many different options:
  • option 1-12: filter predictions for a specified range of values of any of the twelve quantum numbers,
  • option 6-12+100: filter out lines with a specified change in a any of the six quantum numbers for an energy level,
  • option 200: filter out lines with Ka+Kc=J or Ka+Kc=J+1,
  • option 300: change all values of a specified quantum number to a given fixed value,
  • option 999: append a specified string to the first line of the output file,
  • option -1: filter predictions for a given frequency range,
  • option -2: filter predictions for a given range of calculated frequency uncertainty,
  • option -3: filter predictions for a given range of transition intensity,
  • option -4: convert frequencies from MHz to cm-1 and filter those within a specified range.
As many operations as necessary can be declared.  Filtering operations are carried out on the fly on each line in turn and are in the order of increasing absolute value of the filtering parameter.

The lines matching the filtering criteria will be written to the output file declared in CATFIL.INP, rejected lines are written to CATFIL_CUT.OUT, and problematic lines not recognised by the program end up in CATFIL_REJECTED.OUT.
CATFIL.FOR CATFIL.EXE The source listing and Win32 executable.  Launch the program from the Command prompt window.  The program will look (in the current directory) for the file CATFIL.INP, which is to contain the required control information.
CATFIL.INP Control file for the program to be reedited as necessary.  Instructions for setting up this file are contained at the top of the program listing.



PMIX and PMIXC

These two programs allow graphical identification of resonances between energy levels in different vibrational states by plotting distribution plots of the quantity (1-Pmix) from values of the mixing coefficients Pmix tabulated in the .EGY file produced by SPCAT.  These programs are only the first step in the procedure, which requires the use of suitable scripts for the gle program to produce the final diagram.
The mixing coefficient Pmix reflects eigenvalue purity so that its complementary quantity (1-Pmix) describes the amount of perturbation experienced by a given energy level.  The perturbations occur within a given J-block of the Hamiltonian matrix and, in suitably constructed distribution plots, give rise to similarly shaped islands of perturbations in each of the two interacting states.  Such islands are centered on the same value of J, but are at different values of Ka, with Ka for the upper vibrational state being lower.
PMIX splits data for each vibrational state into seven bins and plots points with marker size increasing for each successive bin.  Examples of the use of this procedure are:
  • 2-state coupling in ClONO2J.Mol.Spectrosc. 243,1 (2007)
  • 3-state and 4-state coupling in S(CN)2: J.Mol.Spectrosc. 246,39 (2007)
  • 3-state coupling in ClONO2J.Mol.Spectrosc. 254,78 (2009)
PMIXC allows drawing contour plots as was used for
  • 4-state coupling in acrylonitrile: J.Mol.Spectrosc. 280,134 (2012)


PMIX.FOR PMIX.EXE The source listing and Win32 executable.  Launch the program from the Command prompt window.  The program requires that the file PMIX.INP is present in the current directory.

PMIX.INP A simple single line ASCII file containing seven values of (1-Pmix) defining the data bins.  Only the first line of this file is read, the remainder can be used to keep alternative versions.


WORKED EXAMPLE:  The distribution plot of mixing coefficients is most useful when combined with a matching distribution plot of obs-calc values.  The files below allow reproduction of Fig.1 of J.Mol.Spectrosc. 243,1 (2007)
clono2_v5v69.egy clono2_v5v69.res The two primary source files: 
  • The .EGY file is out of SPCAT and is to be used as input for PMIX.  The run results in 14 data files with names beginning with PM
  • The .RES file is produced by PIFORM and is a reformatted .FIT file from SPFIT.  This needs to be converted to data files for the distribution plot of  obs-calc values with the use of the program  AC.  Two runs of AC are necessary: to filter out transitions according to the fourth quantum number with values 0,0 and then with 1,1.  This should result in data files with names beginning with AC
clono2_v5v69.gle The .gle script, which uses all the .DAT files produced from the two source files above
clono2_v5v69.pdf The resulting diagram produced with the Export option of QGLE


PMIXC.FOR PMIXC.EXE The source listing and Win32 executable.


WORKED EXAMPLE: The sample files below allow reproduction of Fig.8 of
J.Mol.Spectrosc. 280,134 (2012)
V0AB2.EGY The .EGY file, which is to be specified as input for PMIXC. The run results in four .OUT files for further use in the plotting procedure
FIG8_TALL.GLE The .gle script, which converts the four .OUT files from PMIXC into a multitude of intermediate files and the final contour diagram.
The script is an ASCII file and can be modified as required with any text editor.  The contour values, for example, are defined in the values lines in the contour blocks.  

FIG8_TALL.PDF The resulting diagram produced with the Export option of QGLE


  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.

Note that ASFIT has a built in feature for converting its input file into the .PAR and .LIN file pair for use by SPFIT.

  

CATBAND.FOR CATBAND.EXE This is a program similar to ASRBAND and serves to place line sequence/band markers on diagrams of spectra drawn with gle. Documentation is at the top of the program listing.
 
 

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.astro.uni-koeln.de/cdms/pickett

 

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CONVC

CONVersions of asymmetric rotor Constants

PLANM

PLANar Moments etc..


        CONVC carries out the following conversions of asymmetric rotor constants:

  • Watson Ir,S to Watson Ir,A
  • Watson Ir,A to Watson Ir,S
  • vanEijck,Typke to Watson A
  • Kirchhoff to Watson A
  • Watson Ir,A to Watson IIIr,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.  The most useful application of this program is to calculate the inertial defect and its error.


 
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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PLAN

Quadratic, quartic and sextic PLANarity relations for an asymmetric top


        This program explores the validity of various order planarity relations in Watson's reduced Hamiltonian (reduction-A, representation Ir), 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 quadratic, quartic and sextic planarity defects Di, Dq, Ds. 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 the 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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