The following sections are included:
News Items
Index of Changes
Details of Changes
A new program, LSCALE, has been added to the suite. The is a program for the scaling and normalisation of raw integrated Laue intensity data to yield fully corrected structure amplitudes. The wavelength normalisation curve is normally derived internally from the Laue data using symmetry equivalent data recorded at different wavelengths. As an alternative, where appropriate, the normalisation curve may be determined by scaling the Laue data to a reference set of data. The program also enables a wavelength and position dependent absorption correction to be calculated. Harmonic multiples data may be deconvoluted again making use of symmetry equivalent data recorded at different wavelengths.
Following the withdrawal of VMS operating system support for the CCP4 program suite, VMS support has now also been withdrawn for the Daresbury Laboratory Laue suite.
New version 6.0 of LAUEGEN and a new version of INTLDM. The handling of overloaded pixels within a spot has been changed. In the previous version, all spots with such pixels were flagged as intensity overloads. Using profile fitting, spots with only a few overloaded pixels can still be integrated to give good intensities. These intensities are determined by omitting the pixel positions of the oveloaded pixels from profile fitting mask when a spot is integrated. The number of overloaded pixels allowed within a spot, to be treated in this way, is set by the user (the new OVLIM extended LDM parameter). The intensity derived from any spot with more than the requested limit of overloaded pixels is flagged as being an intensity overload. In addition, when an MTZ file is output, the number of overload pixels within the spot is stored for each spot. The new versions also incorporates a new option for handling a cylindrical camera (new LDM keyword DGEOM (detector geometry) = flat (default) or cyl). Image data types 'mar' and 'pfbyte' are handled. In LAUEGEN, the image display now has separate limits for the maximum allowed width (850 pixels) and height (650) pixels.
NOTE: These versions of the programs require updated versions of some of the Laue libraries (see update notices for details)
New option in LAUEGEN for simulation of gnomonic projections; implemented in LAUEGEN version 5.0
New option for deconvoluting spatial overlaps added to Q. Hao's integration routines and implemented in latest versions of INTLDM (Version 1.1) and LAUEGEN (Version 4.2). Note that spatial deconvolution will always be done by the integration routine but may effectively be 'switched off' if not requiredd by setting a sufficiently large value for the LDM parameter SPOT_EPSILON.
WARNING: Bug found in spatial overlaps calculation when using radial masking option. Note that the number of spots flagged as spatial overlaps will increase. The bug fix affects LAUEGEN and INTLDM and the .ge1 files produced by LAUEGEN.
Details of the Daresbury Laboratory Laue Software Suite may now be found via the Laue Suite top page on the World Wide Web.
URL http://wserv1.dl.ac.uk/SRS/PX/jwc_laue/laue_top.html
The Laue Software Suite Documentation has been significantly modified. It is essentially all available via the WWW through the Laue suite home page. Figures for WWW access are in .gif format. The distribution version of the Laue suite contains equivalent documents in a plain (ascii) text format with Postscript equivalents for the figures. The Web pages and plain text documents are all generated at Daresbury from the same source (pre-html or program code) files using the 'extract_doc' program. HTML and/or these pre-html files could be also made available for distribution if there is sufficient demand.
A new version of LAUEGEN has been installed. The main additions are new options to determine spot sizes and to perform spot intensity integrations. The program uses integration routines written by Hao Quan which are fully compatible with all the current LDM developments. A more automated crystal orientation refinement procedure has been incorporated. The main processing options may also now be carried out via command line requests which may be used with the program in interactive, terminal or batch modes. A minor change to the existing functions is that output files (e.g. .ldm files) that already exist may optionally be overwritten.
The new version of LAUEGEN make use of a slightly extended set of LDM parameters making use of a new facility within LDM to define additional LDM like parameters for use in a particular program or set of programs. The basic set of LDM parameters remains unchanged and the extra parameters should always be regarded as a program specific extension though they appear to be handled as if they belonged to the LDM parameter set.
If you wish to install the new version of LAUEGEN ensure that you also obtain and compile new versions of the Laue and XDL_VIEW libraries.
NOTE: August 1996: The version of the XDL_VIEW library required will not be present in the CCP4 distribution until the next release, probably towards the end of 1996. You can get the required version from the CCP4 ftp area as xdl_view.tar.Z in pub/jwc
A new LDM compatible integration program INTLDM has been added to the suite. This makes use of integration routines written by Hao Quan. The same integration options are also being incorporated into the LAUEGEN program.
The CCP4 ftp area which also holds the distribution version of the Laue Software Suite has now been moved to ccp4a.dl.ac.uk.
141 LIRL 15/12/98 Minor bug fix 140 LSCALE 15/12/98 New program for Laue scaling 139 KSM 15/12/98 New symmetry routines for Laue 138 KWD 15/12/98 New keyword routines for Laue 137 DLSQ 15/12/98 New routine for Laue 136 LSQMQL 15/12/98 New routine for Laue 135 LSM 15/12/98 New Laue scaling library 134 LAUEGEN 15/01/98 Make consistent with paper 133 INTANAL 15/01/98 GECELL correction for monoclinic 132 LAUESCALE 15/01/98 GECELL correction for monoclinic 131 LAUENORM 15/01/98 GECELL correction for monoclinic 130 LIBRARIES 15/01/98 DML header file 129 LIBRARIES 15/01/98 'C' based kdm reading routines 128 LIBRARIES 15/01/98 LIRL additions for use with LSM 127 LIBRARIES 15/01/98 New LDM_LIRLSYMM routine 126 LIBRARIES 15/01/98 New routines in lfn.for 125 LIBRARIES 14/07/97 LDM - bug fix for new DGEOM parameter 124 LIBRARIES 09/07/97 LDM - new cylindrical camera option. 123 LIBRARIES 09/07/97 LFN - Overloads handling in integration routines 122 LIBRARIES 09/07/97 LRL - New storage of no. overload pixels 121 LIBRARIES 09/07/97 New OVLIM keyword in EXTEND_LDM 120 LIBRARIES 09/07/97 LIRL - Remove scaleup; Additional items for LSM 119 LIBRARIES 09/07/97 KDM bug fix + new alias option 118 INTLDM 09/07/97 Version 2.0 - various enhancements 117 LAUEGEN 09/07/97 Version 6.0 - various enhancements 116 LAUEGEN 11/04/97 Bug fixes; spotsize seln., show spot integration 115 LAUEGEN 14/02/97 New Gnomonic projections option (V5.0) 114 LIBRARIES 14/02/97 Add gnomonic projection option in lrl.for 113 LIBRARIES 14/02/97 Clear LRL generation flags in LDM_RESET 112 LAUEGEN 05/02/97 Allow deconvolution of spatially overlapped spots 111 INTLDM 05/02/97 Allow deconvolution of spatially overlapped spots 110 LIBRARIES 05/02/97 Spatials deconvolution in LFN integration routines 109 LIBRARIES 05/02/97 Bug fix to overlaps calcn. & new LRL_OVALL routine 108 LIBRARIES 12/11/96 Corrections to kdm.c 107 LAUEGEN 31/10/96 Minor bug fixes 106 LIBRARIES 31/10/96 LAUELIB91 - correction to SSQMIN loops 105 LIBRARIES 31/10/96 LFN - corrections s/r calls, saves, .EQV.s 104 LIBRARIES 31/10/96 LDM - 192 symops, COMMONS bug fixes 103 LIBRARIES 31/10/96 Allow blank set/subset names in KDM 102 LAUEGEN 09/09/96 Minor Foran77 standardisation corrections 101 LIBRARIES 30/08/96 Bug fix to extended LDM routines 100 LAUEGEN 22/08/96 New version (4.1) with additional functionality 99 LIBRARIES 13/08/96 Bug fix to LFN_AUTO_SOFT in lfn.for 98 LIBRARIES 18/07/96 Add OPN_SCR & SCR_LOG to lauelib91.for 97 INTLDM 16/07/96 New integration program 96 LAUEGEN 16/07/96 Make compatible with last LFN library changes 95 LIBRARIES 16/07/96 Add new extended LDM parameter PROF_ROTATE 94 LIBRARIES 16/07/96 Make profile rotation optional in LFN routines 93 LIBRARIES 29/03/96 Correction to error message in lfn.for 92 LIBRARIES 27/03/96 Add LDM_EXTEND routine to lauelib91.for 91 LIBRARIES 18/03/96 Replace non-standard string function in kdm.c 90 LDMGE 15/03/96 Allow .ge file creation from selected pack 89 LAUEGEN 15/03/96 Bug fix for soft limits image display 88 LAUENORM 15/03/96 Allow processing of negative intensities 87 LIBRARIES 15/03/96 Update LRL documentation 86 LIBRARIES 15/03/96 Extended LDM implementation 85 LIBRARIES 15/03/96 Additions/mods to lfn.for esp. integration 84 LIBRARIES 14/03/96 Add new DML, KDM and LIRL routines 83 LAUESCALE 05/03/96 Correction to spatial overlaps handling 82 LAUEGEN 08/01/96 Bug fix to writing of a spots matches file 81 LAUEGEN 07/12/95 LENSTR declaration & LFN_SOFT_LIST call fix 80 LIBRARIES 07/12/95 LFN fix to LRL_AUTO_SOFT documentation 79 LIBRARIES 07/12/95 LRL bug fixes .NEQV., INTEGER NBITST 78 LIBRARIES 07/12/95 LDM bug fixes to symmetry, parse, write routines 77 LIBRARIES 24/11/95 Upgrade of LFN_SAINT related routines 76 LIBRARIES 24/11/95 Add new LDM routines LDM_PKMAX, LDM_PLMAX 75 LIBRARIES 15/11/95 Add new LFN_LIRLGE routine 74 LIBRARIES 15/11/95 Add new LRL_NODIDX routine 73 LIBRARIES 15/11/95 Add new LDM_LWSYMM routine 72 LIBRARIES 23/10/95 Add auto-soft and find spots LFN routines 71 LIBRARIES 23/10/95 Remove LOGICAL CCPUPC declaration 70 FILMDSEQ 4/10/95 Record lengths and other bug fixes 69 TIDYTEXT 23/08/95 Add DSC paging comments for Postscript o/p 68 SPLITF 27/06/95 Correction to detection of comment lines 67 TIDYTEXT 21/04/95 Bug fix to print option 66 LAUEGEN 18/04/95 Correction to maximum displayable spots check 65 LAUEGEN 12/04/95 Correction in finding fiducials error handling 64 LIBRARIES 12/04/95 Correction to RECCEL & LRL_RECCEL routines 63 TIDYTEXT 10/02/95 Postscript output file option 62 LAUESCALE 27/1/95 Correction to MTZ column types 61 LAUEGEN 17/11/94 Make compatible with latest LFN mods 60 LIBRARIES 17/11/94 Allow for cancel routines in some LFN routines 59 INTLAUE 15/11/94 Version to be compatible with LDM based LAUEGEN 58 LAUEGEN 15/11/94 LDM based version of LAUEGEN (Version 3.0) 57 LDMGE 14/11/94 New: create .gen/.ge1/.ge2 files from .ldm file 56 GENLDM 14/11/94 New program to convert .gen to .ldm files 55 LIBRARIES 14/11/94 Add LDM and related modules 54 LAUESCALE 9/11/94 Fix polyft routine for SGI compiler bug 53 LAUENORM 9/11/94 Fix polyft routine for SGI compiler bug 52 UNSCRAM 9/11/94 Fix array dimensioning bug 51 DECONV 9/11/94 Fix array dimensioning bug 50 QSCREEN_PS 8/11/94 Modify to get round DEC Alpha compiler bug 49 VARIOUS 7/11/94 Remove RECCEL routine from source code 48 LAUELIB91 7/11/94 Add RECCEL and CELLCX routines 47 LAUEGEN 7/11/94 Modify for XDL_VIEW version 3.0 (+reccel fix) 46 DECONV 25/01/94 Correction to MTZ handling in deconv_comb 45 AFSCALE 25/01/94 Use real rather than integer sigma limit 44 DECONV 21/12/93 Harmonics deconvolution by direct methods 43 LAUEGEN 21/12/93 Modification to twist, tilt, bulge treatment 42 LAUENORM 20/12/93 Multiples deconvolution option added 41 LAUESCALE 28/10/93 Wavelength/sign separated data 40 AFSTATS 27/10/93 New program analyses .afout files 39 REORDER 27/10/93 Modified to accept Fuji image plates 38 INTLAUE 27/10/93 Minor mods from Trevor Greenhough 37 EXCHGE 6/7/93 Add extra decimal places to o/p of cell parameters 36 LAUEGEN 6/7/93 Correct .ge1 file o/p of y_cen_f's for y_scale 35 LIBRARIES 6/7/93 Add length check to 'string add' routines 34 LIBRARIES 6/7/93 Save old CCP4 symmetry routines for Laue use 33 INTLAUE 22/04/93 Allow roff/toff input 32 LAUEGEN 18/3/93 New X-windows based Laue program 31 INTLAUE 20/1/93 Radial masking bug fix 30 EXCHGE 7/12/92 Correction to o/p of harmonics data 29 INTLAUE 5/11/92 300k version removed 28 INTLAUE 5/11/92 Spatial deconvolution, Radial masking etc. 27 LAUELAM 20/10/92 Converted to MTZ 26 DIFFLMRG 20/10/92 Converted to MTZ 25 LAUEDIFF 20/10/92 Converted to MTZ 24 DIFFLAUE 20/10/92 Converted to MTZ 23 LAUESCALE 20/10/92 Converted to MTZ (+ other minor changes) 22 LAUENORM 20/10/92 Converted to MTZ (+ other minor changes) 21 LCHK 5/10/92 Replace STRTOK call with STRTKN call 20 UNSCRAM 5/10/92 Replace STRTOK call with STRTKN call 19 GENLAUE 5/10/92 Replace STRTOK call with STRTKN call 18 NEWLAUE 5/10/92 Replace STRTOK calls with STRTKN calls 17 LIBRARIES 5/10/92 Rename STRTOK as STRTKN 16 REORDER 2/10/92 Add option for skipping header 15 NEWLAUE 2/10/92 Extra .gen items for image-plate etc. 14 LIBRARIES 29/9/92 In plot routines start PS files with %! 13 PSLAUE 29/9/92 Start PS files with %! 12 EXCHGE 28/9/92 Include missing fids/omegas etc. 11 NEWLAUE 28/9/92 Replace time/date calls with CCP4 calls 10 LAUELIB91 26/08/92 Correct declaration of RV in INDXRV s/r 9 LAUESCALE 21/07/92 Correction for tetragonal point groups 8 LAUESCALE 16/07/92 Corrections for SCALE/RSCALE options 7 LIBRARIES 18/06/92 Add new INDXRV routine (sorts reals) 6 INTLAUE 02/06/92 Overflow trap when writing .ge1 fil data 5 INTLAUE 29/05/92 Correction to reading flags in batch mode 4 LAUESCALE 02/06/92 Correction to RDGE subroutine call 3 AFSCALE 02/06/92 Format correction in refinement option 2 LAUESCALE 28/05/92 Change o/p format for polynomial coefficients 1 LAUESCALE 22/05/92 Allow Laue data input from a .ge1 file
Program name: LAUESCALE Date: 22/05/92
Abstract: Allow Laue data input from a .ge1 file
Details of changes:-Allow Laue data input direct from a .ge1 file (A film data only). This is intended, in particular, for use with image plate data.
Program name: LAUESCALE Date: 28/05/92
Abstract: Change o/p format for polynomial coefficients
Details of changes:-Change the output format for printing the polynomial coefficients from an 'F' format to an 'E' format to avoid format overflows.
Program name: AFSCALE Date: 02/06/92
Abstract: Format correction in refinement option
Details of changes:-Correction made to the format statement associated with the count of the number of iterations used in the refinement of the Victoreen coefficients.
Program name: LAUESCALE Date: 02/06/92
Abstract: Correction to RDGE subroutine call
Details of changes:-Correction made to the call to the subroutine RDGE. IAMAX used as the dimension of an array was passed instead of IMAX (a typing error). Worked OK on Silicon Graphics but not on Vax where a zero value was passed giving a run time error.
Program name: INTLAUE Date: 29/05/92
Abstract: Correction to reading flags in batch mode
Details of changes:-Correction to code when reading flags in batch mode; code went beyond column 72; program did not work in batch mode for image plate data.
Program name: INTLAUE Date: 02/06/92
Abstract: Overflow trap when writing .ge1 fil data
Details of changes:-Overflow occurred (giving fatal error on Vax) when processing image plate data. Integer values are being put into integer*2 array elements when writing data to the .ge1 file. If values > 32767 are detected, they are now set to 32767.
Program name: LIBRARIES Date: 18/06/92
Abstract: Add new INDXRV routine (sorts reals)
Details of changes:-New routine INDXRV to sort real numbers list added to lauelib91.for. This is just a modified version of INDXIV.
Program name: LAUESCALE Date: 16/07/92
Abstract: Corrections for SCALE/RSCALE options
Details of changes:-Corrections to make SCALE/RSCALE options work; these included the setting of the flag 'nrmcal' for these options. Also the code reading in the polynomial coefficients was modified to allow more than one line of numbers to be input. Also the number of columns read was extended from 72 to 80 for all data control input cards.
Program name: LAUESCALE Date: 21/07/92
Abstract: Correction for tetragonal point groups
Details of changes:-To get correct unique indices for tetragonal point groups, the routine TURN3 needs to be called rather than TURNIP. This was done correctly for the case where the input data was from a .ge1 file but incorrectly for the case where the input was a .afout file.
Program name: LAUELIB91 Date: 26/08/92
Abstract: Correct declaration of RV in INDXRV s/r
Details of changes:-Declaration of RV corrected in s/r INDXRV; changed from INTEGER to REAL
Program name: NEWLAUE Date: 28/9/92
Abstract: Replace time/date calls with CCP4 calls
Details of changes:-Replace call to TIME with call to CCP4 routine UTIME Replace call to DATE with call to CCP4 routine CCPDAT
Program name: EXCHGE Date: 28/9/92
Abstract: Include missing fids/omegas etc.
Details of changes:-Include items such as fids and omegas missing from previous version. Do not declare NXTITM as INTEGER. (Should not matter but Sun objects) .geasc test data files needed to be edited to add FIDX, FIDY, OMEGA lines
Program name: PSLAUE Date: 29/9/92
Abstract: Start PS files with %!
Details of changes:-Start o/p Postcript files with %! rather than just % This code is used by some printers to detect a Postscript file
Program name: LIBRARIES Date: 29/9/92
Abstract: In plot routines start PS files with %!
Details of changes:-Modify qscreen_ps.for to o/p a Postscript header record of %! rather than just % This code is used by some printers to detect a Postscript file
Program name: NEWLAUE Date: 2/10/92
Abstract: Extra .gen items for image-plate etc.
Details of changes:-Allow for extra items in .gen file added for image plate processing and for selecting a rectangular area from the image.
Program name: REORDER Date: 2/10/92
Abstract: Add option for skipping header
Details of changes:-Add a new option to allow header information in the input file to be skipped.
Program name: LIBRARIES Date: 5/10/92
Abstract: Rename STRTOK as STRTKN
Details of changes:-Rename STRTOK routine as STRTKN because of conflict in name on Vax - presumably the 'C' routine strtok
Program name: NEWLAUE Date: 5/10/92
Abstract: Replace STRTOK calls with STRTKN calls
Details of changes:-Replace STRTOK calls with STRTKN calls
Program name: GENLAUE Date: 5/10/92
Abstract: Replace STRTOK call with STRTKN call
Details of changes:-Replace STRTOK call with STRTKN call
Program name: UNSCRAM Date: 5/10/92
Abstract: Replace STRTOK call with STRTKN call
Details of changes:-Replace STRTOK call with STRTKN call
Program name: LCHK Date: 5/10/92
Abstract: Replace STRTOK call with STRTKN call
Details of changes:-Replace STRTOK call with STRTKN call
Program name: LAUENORM Date: 20/10/92
Abstract: Converted to MTZ (+ other minor changes)
Details of changes:-Converted to use MTZ files. Remove overprinting options particularly as CCPOVP, CCPULI have been removed from the CCP4 library. In unmerged SHELX, output original rather than unique indices.
Program name: LAUESCALE Date: 20/10/92
Abstract: Converted to MTZ (+ other minor changes)
Details of changes:-Converted to use MTZ files. Remove overprinting options particularly as CCPOVP, CCPULI have been removed from the CCP4 library. In unmerged SHELX, output original rather than unique indices. Allow polynomial order 0 for lambda curve fitting.
Program name: DIFFLAUE Date: 20/10/92
Abstract: Converted to MTZ
Details of changes:-Converted to use MTZ files.
Program name: LAUEDIFF Date: 20/10/92
Abstract: Converted to MTZ
Details of changes:-Converted to use MTZ files.
Program name: DIFFLMRG Date: 20/10/92
Abstract: Converted to MTZ
Details of changes:-Converted to use MTZ files.
Program name: LAUELAM Date: 20/10/92
Abstract: Converted to MTZ
Details of changes:-Converted to use MTZ files.
Program name: INTLAUE Date: 5/11/92
Abstract: Spatial deconvolution, Radial masking etc.
Details of changes:-New version from Trevor Greenhough incorporating spatials deconvolution, radial masking for streaky spots, background histogramming etc.
Program name: INTLAUE Date: 5/11/92
Abstract: 300k version removed
Details of changes:-The 300k version removed. The new intlaue will cope with 300,000 reflections as default.
Program name: EXCHGE Date: 7/12/92
Abstract: Correction to o/p of harmonics data
Details of changes:-Correction to o/p of harmonics data in non-compressed ascii form. The indices h, k, l were incorrectly output as h, k, k
Program name: INTLAUE Date: 20/1/93
Abstract: Radial masking bug fix
Details of changes:-Bug fix to radial masking code supplied by Trevor Greenhough (correction to loop variable use in s/r RADMASK)
Program name: LAUEGEN Date: 18/3/93
Abstract: New X-windows based Laue program
Details of changes:-New X-windows based program version 1.0 from John Campbell, Daresbury
Program name: INTLAUE Date: 22/04/93
Abstract: Allow roff/toff input
Details of changes:-Allow for roff/tof input from .gen file; + other minor mods. (updated version supplied by Trevor Greenhough)
Program name: LIBRARIES Date: 6/7/93
Abstract: Save old CCP4 symmetry routines for Laue use
Details of changes:-Save symmetry hadling routines from CCP4 library which have now been removed but are still used by the Laue programs. These are in oldsym.for now and are SYMMAT, TURNIP, TURN3, DECSYM, SYMINV and IMINV
Program name: LIBRARIES Date: 6/7/93
Abstract: Add length check to 'string add' routines
Details of changes:-Add length check to the routines which add information to existing character strings. The routines affected are in lauelib91.for and are STR_ADDS, STR_ADDI and STR_ADDF.
Program name: LAUEGEN Date: 6/7/93
Abstract: Correct .ge1 file o/p of y_cen_f's for y_scale
Details of changes:-Make y_scale correction to output values of y_cen_f to the .ge1 file. They will now be equivalent to those from GENLAUE and expected by INTLAUE.
Program name: EXCHGE Date: 6/7/93
Abstract: Add extra decimal places to o/p of cell parameters
Details of changes:-Add two more decimal places to o/p of reciprocal cell parameters to the ascii o/p file. This is necessary to preserve precision especially for large unit cells.
Program name: INTLAUE Date: 27/10/93
Abstract: Minor mods from Trevor Greenhough
Details of changes:-Minor mods from Trevor Greenhough affecting background histogramming and profile binning.
Program name: REORDER Date: 27/10/93
Abstract: Modified to accept Fuji image plates
Details of changes:-Modified in Bob Sweet's lab to accept Fuji image plate data
Program name: AFSTATS Date: 27/10/93
Abstract: New program analyses .afout files
Details of changes:-New program from Marjorie Harding (& Paul Carr) from Liverpool to analyse data from .afout files with graphical optuions
Program name: LAUESCALE Date: 28/10/93
Abstract: Wavelength/sign separated data
Details of changes:-Allow for wavelength/sign separated data for treatment of cases with large anomalous dispersion effects. Also invert curve internally before fitting so that polynomial coefficients are for a curve the same way up as in LAUENORM.
Program name: LAUENORM Date: 20/12/93
Abstract: Multiples deconvolution option added
Details of changes:-Version including method for deconvoluting multiple harmonics data using the wavelength normalisation curve (was program 'lnz').
Program name: LAUEGEN Date: 21/12/93
Abstract: Modification to twist, tilt, bulge treatment
Details of changes:-Twist, tilt and bulge parameters now divided by the crystal to film distance when being applied. Also these corrections are now applied to coordinates after making the correction for omega. These changes give compatibility with use in INTLAUE.
Program name: DECONV Date: 21/12/93
Abstract: Harmonics deconvolution by direct methods
Details of changes:-Hao Quan's set of programs for deconvolution Laue harmonics using direct methods (in real space). The programs are used in a sequence along with the fft programs from the CCP4 suite.
Program name: AFSCALE Date: 25/01/94
Abstract: Use real rather than integer sigma limit
Details of changes:-Use real rather than integer limit for sigma cutoff. Also other minor mods being increases of some dimensions and a change to the handling of zero and -9999 sigma values. Mods were supplied by Trevor Greenhough
Program name: DECONV Date: 25/01/94
Abstract: Correction to MTZ handling in deconv_comb
Details of changes:-Increase dimension of ADATA2 array to allow for input (& output) MTZ files with more than 5 columns.
Program name: LAUEGEN Date: 7/11/94
Abstract: Modify for XDL_VIEW version 3.0 (+reccel fix)
Details of changes:-Modify LAUEGEN to be compatible with the new (version 3.0) version of XDL_VIEW. Also modify RECCEL routine to avoid DEC Alpha VMS Compiler optimisation bug.
Program name: LAUELIB91 Date: 7/11/94
Abstract: Add RECCEL and CELLCX routines
Details of changes:-Add routine RECCEL and CELLCX to lauelib91.for in preparation for use with The LDM routines.
Program name: VARIOUS Date: 7/11/94
Abstract: Remove RECCEL routine from source code
Details of changes:-Remove RECCEL subroutine from various programs because of problem (Compiler bug) on DEC Alpha. Use modified version now in the Laue library in lauelib91.for. The programs modified are: NEWLAUE, AFSCALE, DECONV_DCON, DECONV_PREP, INTANAL, UNSCRAM, LAUENORM, LAUESCALE
Program name: QSCREEN_PS Date: 8/11/94
Abstract: Modify to get round DEC Alpha compiler bug
Details of changes:-Compiler bug on DEC Alpha similar to that found in RECCEL routine and associated with SIND, COSD calls. Convert angles to radians and use SIN and COS routines.
Program name: DECONV Date: 9/11/94
Abstract: Fix array dimensioning bug
Details of changes:-Fix arrays dimensioning bug in DECONV_PREP and DECONV_DCON. Multiplicity maximum is basically 6 but is used as 7 in one place and hence LAMBDAS and other arrays need to be re-dimensioned to 7 (MAX_MULTI+1)
Program name: UNSCRAM Date: 9/11/94
Abstract: Fix array dimensioning bug
Details of changes:-Fix dimensioning bug for LAMBDAS etc. arrays as found for DECONV_PREP etc. programs.
Program name: LAUENORM Date: 9/11/94
Abstract: Fix polyft routine for SGI compiler bug
Details of changes:-Make fix to POLYFT routine to get round problem with SGI compiler when compiling with -O2 -static.
Program name: LAUESCALE Date: 9/11/94
Abstract: Fix polyft routine for SGI compiler bug
Details of changes:-Make fix to POLYFT routine to get round problem with SGI compiler when compiling with -O2 -static.
Program name: LIBRARIES Date: 14/11/94
Abstract: Add LDM and related modules
Details of changes:-Add Laue Data Module and related sets or routines i.e. ldm.for, lrl.for and lfn.for (+ include files)
Program name: GENLDM Date: 14/11/94
Abstract: New program to convert .gen to .ldm files
Details of changes:-New program to convert .gen files to .ldm files as best as possible.
Program name: LDMGE Date: 14/11/94
Abstract: New: create .gen/.ge1/.ge2 files from .ldm file
Details of changes:-New program to create .gen/.ge1/.ge2 files from .ldm file
Program name: LAUEGEN Date: 15/11/94
Abstract: LDM based version of LAUEGEN (Version 3.0)
Details of changes:-Laue Data Module (LDM) based version of LAUEGEN. Include soft limits improvement options and spatial distortion option using Chebyshev polynomials. The program has undergone a fairly major revision.
Program name: INTLAUE Date: 15/11/94
Abstract: Version to be compatible with LDM based LAUEGEN
Details of changes:-Version to be compatible with LDM based LAUEGEN and with other developments. No-refinement option Molecular Dynamics image-plate handling Allows use of Chebyshev based polynomial distortion correction Variable radial binning option Other tidying up etc. mods
Program name: LIBRARIES Date: 17/11/94
Abstract: Allow for cancel routines in some LFN routines
Details of changes:-Allow for cancel routine in LFN_SOFT and LFN_SAINT routine and provide LFN_DUMMY_CNCL dummy cancel routine.
Program name: LAUEGEN Date: 17/11/94
Abstract: Make compatible with latest LFN mods
Details of changes:-Add cancel routine calls to LFN_SOFT, LFN_SAINT calls (dummy). Change name of /FONT/ common to avoid library warning.
Program name: LAUESCALE Date: 27/1/95
Abstract: Correction to MTZ column types
Details of changes:-Correction to MTZ column types for ROTAVATA type o/p file. Change CHARACTER*30 tCHARACTER*1 for CTYPO3 array. CHARACTER*1 for CTYPO3 array.
Program name: TIDYTEXT Date: 10/02/95
Abstract: Postscript output file option
Details of changes:-Add option for a Postscript output file.
Program name: LIBRARIES Date: 12/04/95
Abstract: Correction to RECCEL & LRL_RECCEL routines
Details of changes:-Correction to RECCEL (in lauelib91.for) and LRL_RECCEL (in lrl.for) for triclinic cells. RX(6) = ACOS ((COSD(C(6))..... changed to RX(6) = ACOS ((COS(C(6))..... (all other COSD & SIND calls had been correctly changed to COS & SIN calls during a previous modification)
Program name: LAUEGEN Date: 12/04/95
Abstract: Correction in finding fiducials error handling
Details of changes:-Correction to an STR_ADDS call in subroutine GET_FIDS.
Program name: LAUEGEN Date: 18/04/95
Abstract: Correction to maximum displayable spots check
Details of changes:-In SHOW_PREDICT put call to LRL_NUMSPOTS after CALC_LAUE call as otherwise the number of spots (NUMSPOTS) for the full predicted pattern display may not be the correct value for the current predicion and may therefore be the wrong value to check against the MAX_DISP limit.
Program name: TIDYTEXT Date: 21/04/95
Abstract: Bug fix to print option
Details of changes:-Bug fix to print option. This bug was introduced when the new Postscript option was added to the program. In WREC change format 1100 from (A,A) to (A,200A1)
Program name: SPLITF Date: 27/06/95
Abstract: Correction to detection of comment lines
Details of changes:-Correction made to detection of comment lines to check 1'st character of the line only rather than 1'st non-blank character. This meant that functioon definitions of the form 'CHARACTER*(*) FUNCTION name' were not being detected.
Program name: TIDYTEXT Date: 23/08/95
Abstract: Add DSC paging comments for Postscript o/p
Details of changes:-Add DSC (Document Structuring Convention) paging comments for Postscript output option. (Involves copying PS o/p to a temporary file, writing new PS header information including no. of pages and copying back the information from the temporary file.
Program name: FILMDSEQ Date: 4/10/95
Abstract: Record lengths and other bug fixes
Details of changes:-Change record lengths in open statements to words (Valid for SGI but not all other machines!) Make ANS CHARACTER*2 Change READ(5,*)ANS to READ(5,'(A)') ANS
Program name: LIBRARIES Date: 23/10/95
Abstract: Remove LOGICAL CCPUPC declaration
Details of changes:-Remove 'LOGICAL CCPUPC' declaration from LDM_PARSEITEM routine. This should not have been present and at best is ignored but in some cases shows up as a compiler error.
Program name: LIBRARIES Date: 23/10/95
Abstract: Add auto-soft and find spots LFN routines
Details of changes:-Mod to LFN_AUTO_REFN + new LFN routines for auto-soft limits determinations LFN_AUTO_SOFT, LFN_SOFT_DF, LFN_SOFT_MON, LFN_SOFT_ERR & LFN_SOFT_PROG and Don Nguti's find spots routines LFN_FINDSPOTS, LFN_SPOTS_ANALYSE, LFN_SPOTS_ANA_LIS and LFN_ROTATE_XY.
Program name: LIBRARIES Date: 15/11/95
Abstract: Add new LDM_LWSYMM routine
Details of changes:-Add new LDM_LWSYMM routine to ldm.for
Program name: LIBRARIES Date: 15/11/95
Abstract: Add new LRL_NODIDX routine
Details of changes:-Add new LRL_NODIDX routine to lrl.for
Program name: LIBRARIES Date: 15/11/95
Abstract: Add new LFN_LIRLGE routine
Details of changes:-Add new LFN_LIRLGE routine to lfn.for
Program name: LIBRARIES Date: 24/11/95
Abstract: Add new LDM routines LDM_PKMAX, LDM_PLMAX
Details of changes:-Add new LDM routines LDM_PKMAX, LDM_PLMAX to ldm.for to get the LDM limits for the maximum allowed number of packs and maximum allowed number of plates.
Program name: LIBRARIES Date: 24/11/95
Abstract: Upgrade of LFN_SAINT related routines
Details of changes:-Upgrade of LFN_SAINT related routines with the addition of new routines. LFN_SAINt & LFN_DETPRO modified. LFN_SAINT_BDAT, LFN_GET_PROFILE, LFN_GET_INTSPOT, LFN_LIST_PROFS and LFN_LIST_INTSPOT added. Common blocks for integration routines in lfn.inc were also modified. (Routines in lfn.for)
Program name: LIBRARIES Date: 07/12/95
Abstract: LDM bug fixes to symmetry, parse, write routines
Details of changes:-Change CALL SYMFR2 to CALL LDM_SYMFR2 in LDM_READ_SYMM Bug fix for non-primitive lattices in LDM_SYSABS Add error strings & correct error flag in LDM_PARSE Fix writing of changed parameters in LDM_WRITE for FIDX1
Program name: LIBRARIES Date: 07/12/95
Abstract: LRL bug fixes .NEQV., INTEGER NBITST
Details of changes:-In LRLGEN two .NE. occurrences between logical variables replaced by .NEQV. (+ extra brackets because of different operator precedence). Remove surplus declarations in LRL_MK_ORIENT, LRL_A_CALC, LRL_GET_PLATE and LRL_REASSIGN. Declare NBITST as INTEGER (not LOGICAL) in LRL_GET_REASS.
Program name: LIBRARIES Date: 07/12/95
Abstract: LFN fix to LRL_AUTO_SOFT documentation
Details of changes:-LFN fix to LRL_AUTO_SOFT documentation of OPTSTR parameter, also more details added to LFN_SOFT_DF parameters documentation.
Program name: LAUEGEN Date: 07/12/95
Abstract: LENSTR declaration & LFN_SOFT_LIST call fix
Details of changes:-Declare LENSTR as INTEGER (not LOGICAL) in READ_PAR_FILE routine Extra parameter required in LFN_SOFT_LIST (IBIN_SEL)
Program name: LAUEGEN Date: 08/01/96
Abstract: Bug fix to writing of a spots matches file
Details of changes:-Bug fix to writing of a spot matches file in the 'Match Spots and Refine' refinement option. The indices of the wrong reflections were being written out.
Program name: LAUESCALE Date: 05/03/96
Abstract: Correction to spatial overlaps handling
Details of changes:-Correction for handling of spatial overlaps from .ge1 file input. Flag ISPAT (and also INTYP) was not passed from DATAIN to main program. These are now passed via a new common block /GEFL/.
Program name: LIBRARIES Date: 14/03/96
Abstract: Add new DML, KDM and LIRL routines
Details of changes:-Add new DML, KDM and LIRL sets of routines ('C' based)
Program name: LIBRARIES Date: 15/03/96
Abstract: Additions/mods to lfn.for esp. integration
Details of changes:-Add new LFN_SAINT_DF routine and use in LFN_SOFT_DF Bug fix for handling cancel option in LFN_FINDSPOTS Add settable defaults in LFN_AUTO_REFN & LFN_AUTO_SOFT routines Modified & additional integration routines LFN_GET_PROFMAX, LFN_GET_PROFILE, LFN_GET_PROFPIX, LFN_GET_SPOTPARS, LFN_GET_INTSPOT, LFN_GET_SPOTPIX, LFN_LIST_PROFS, LFN_LIST_INTSPOT, LFN_INT_STATS1, LFN_INT_TAB1 Redo doc style for extract_doc program
Program name: LIBRARIES Date: 15/03/96
Abstract: Extended LDM implementation
Details of changes:-Incorporate handling of extended LDM parameters (based on KDM routines) Redo doc style for extract_doc program
Program name: LIBRARIES Date: 15/03/96
Abstract: Update LRL documentation
Details of changes:-Modify documentation style for use with extract_doc program.
Program name: LAUENORM Date: 15/03/96
Abstract: Allow processing of negative intensities
Details of changes:-Allow processing of negative intensities.
Program name: LAUEGEN Date: 15/03/96
Abstract: Bug fix for soft limits image display
Details of changes:-Need to clear vectors as well as symbols between displays of soft limits results on image. Also remove 2 reduntant/incorrect lines of code.
Program name: LDMGE Date: 15/03/96
Abstract: Allow .ge file creation from selected pack
Details of changes:-Allow .ge file creation from selected pack
Program name: LIBRARIES Date: 18/03/96
Abstract: Replace non-standard string function in kdm.c
Details of changes:-Replace strncasecmp in kdm.c with a routine written for kdm.c (kdm_ncasecmp) because strncasecmp is not available under VMS.
Program name: LIBRARIES Date: 27/03/96
Abstract: Add LDM_EXTEND routine to lauelib91.for
Details of changes:-Add LDM_EXTEND routine to lauelib91.for
Program name: LIBRARIES Date: 29/03/96
Abstract: Correction to error message in lfn.for
Details of changes:-Correction to error message in lfn.for in LFN_AUTO_SOFT
Program name: LIBRARIES Date: 16/07/96
Abstract: Make profile rotation optional in LFN routines
Details of changes:-In LFN_SAINT and related routines make the rotation of profiles optional for elliptical spots using a user defined extra parameter. Routines affected LFN_SAINT, LFN_SAINT_DF, LFN_GET_PROFPARS LFN_SOFT, LFN_SOFT_DF, LFN_AUTO_SOFT, LFN_SOFT_LIST Files affected lfn.for and lfn.inc (extra integration parameter in the latter)
Program name: LIBRARIES Date: 16/07/96
Abstract: Add new extended LDM parameter PROF_ROTATE
Details of changes:-In lauelib91.for add new extended LDM parameter PROF_ROTATE in the subroutine EXTEND_LDM
Program name: LAUEGEN Date: 16/07/96
Abstract: Make compatible with last LFN library changes
Details of changes:-Make compatible with changes to allow user define PROF_ROTATE option in integration related routines. Add extra parameter to LFN_SAINT, LFN_SOFT & LFN_SOFT_LIST calls. (.TRUE.)
Program name: INTLDM Date: 16/07/96
Abstract: New integration program
Details of changes:-New LDM based integration program using Hao Quan's routines
Program name: LIBRARIES Date: 18/07/96
Abstract: Add OPN_SCR & SCR_LOG to lauelib91.for
Details of changes:-Add new subroutines OPN_SCR & SCR_LOG to lauelib91.for to allow for the insertion of extra leading spaces in log file output lines for use with standard output listing routines such as LDM_WRITE etc. and their file output option.
Program name: LIBRARIES Date: 13/08/96
Abstract: Bug fix to LFN_AUTO_SOFT in lfn.for
Details of changes:-Correction in lfn.for to subroutine LFN_AUTO_SOFT's call to LOG_RESULTS. Extra parameter needed (bug fix to mod in update notice 94)
Program name: LAUEGEN Date: 22/08/96
Abstract: New version (4.1) with additional functionality
Details of changes:-New version (4.1) of LAUEGEN Extra functions: Spot size determination, Spot Integration, Automatic Refinement, Command line processing options, (also allow optional overwrite of existing o/p files)
Program name: LIBRARIES Date: 30/08/96
Abstract: Bug fix to extended LDM routines
Details of changes:-Fixed bug in LDM_NEWINT, LDM_NEWFLP, LDM_NEWSTR as reported by Eric Brucker. IF block required to enclose error check following optional LDM_EXTEND_INIT call.
Program name: LAUEGEN Date: 09/09/96
Abstract: Minor Foran77 standardisation corrections
Details of changes:-Minor Fortran77 standardisation corrections 1) LENSTR should be typed as INTEGER not LOGICAL in read_par_file 2) Use .NEQV. and not .NE. between logicals in lg_integrate_prompt and lg_soft_prompt
Program name: LIBRARIES Date: 31/10/96
Abstract: Allow blank set/subset names in KDM
Details of changes:-In KDM (kdm_init) allow blank set or subset names; these imply values of 1 set or subset in the kdm_output routine.
Program name: LIBRARIES Date: 31/10/96
Abstract: LDM - 192 symops, COMMONS bug fixes
Details of changes:-LDM (ldm.for, ldm.inc) 1) Allow 192 symmetry operators instead of 96 2) Put REWIND in LDM_READ_SYMM 3) Extra save for COMMOM LDM_LRL 4) Redo commons to avoid duplicated common name LDM_57C
Program name: LIBRARIES Date: 31/10/96
Abstract: LFN - corrections s/r calls, saves, .EQV.s
Details of changes:-LFN (lfn.for lfn.inc) 1) Save additional COMMONS SAINT_INT, LFN_FNDSPOTS 2) Corrections to STR_ADDS calls in LFN_AUTO_REFINE, LFN_AUTO_SOFT 3) Logical .EQV.s instead of two .EQ.s in LFN_SAINT
Program name: LIBRARIES Date: 31/10/96
Abstract: LAUELIB91 - correction to SSQMIN loops
Details of changes:-lauelib91.for in routine SSQMIN; Two loops should be to 'M' not 'N'
Program name: LAUEGEN Date: 31/10/96
Abstract: Minor bug fixes
Details of changes:-Fixes to nos of parameters in some subroutine calls to STR_ADDS and LIRLF_DELETE. Too long a line in LRL_XDLSIM call. Increase length of character strings in AUTO_INTEGRATE_CTL.
Program name: LIBRARIES Date: 12/11/96
Abstract: Corrections to kdm.c
Details of changes:-Two bug fixes to kdm.c (should not affect current Laue programs) 1) Error in kdm_init when initialising more than one KDM data set 2) Error in kdm_define_str (when string length given as 0 - will not occur when using Fortran call)
Program name: LIBRARIES Date: 05/02/97
Abstract: Bug fix to overlaps calcn. & new LRL_OVALL routine
Details of changes:-In lrl.for: Bug fix to LRL_OVLP routine. RASTOMM was used before being set. Assuming a zero unset value, the corrected version will give rise to an increased number of spots being flagged as spatially overlapped. New LRL_OVALL routine used by updated version of LFN_SAINT integration routine to find all overlapping spots for a spatially overlapped spot so that spatial deconvolution can be done when integrating intensities. ICODE_TYPE and ICODE values documented for LFN_SAINT type integration.
Program name: LIBRARIES Date: 05/02/97
Abstract: Spatials deconvolution in LFN integration routines
Details of changes:-In lfn.for: LFN_SAINT add spatials deconvolution option LFN_GET_SPOTCODE new routine to get integration status code LFN_GET_INTSPOT extra options documented for shape mask values LFN_LIST_INTSPOT mark omitted pixels for spatially overlapped spots and flag Bad spots LFN_INT_STATS1 change name of BAD & ICODE variables to BADSP and KCODE as they conflict with new common saved variables (see lfn.inc mod below) LFN_LIRLGE enable output of spatially overlapped spots In lfn.inc New parameter MAX_OVLPS (max. no. of overlapping spots allowed for current spot being integrated) Store BAD flag and ICODE for last singly integrated spot
Program name: INTLDM Date: 05/02/97
Abstract: Allow deconvolution of spatially overlapped spots
Details of changes:-intldm.for version 1.1 Allow deconvolution of spatially overlapped spots
Program name: LAUEGEN Date: 05/02/97
Abstract: Allow deconvolution of spatially overlapped spots
Details of changes:-lauegen.for version 4.2 Allow deconvolution of spatially overlapped spots
Program name: LIBRARIES Date: 14/02/97
Abstract: Clear LRL generation flags in LDM_RESET
Details of changes:-In ldm.for: Clear LRL generation flags in LDM_RESET (wiil force a new reflection list generation after LDM_RESET called)
Program name: LIBRARIES Date: 14/02/97
Abstract: Add gnomonic projection option in lrl.for
Details of changes:-In lrl.for: Add gnomonic projection option - modify LRL_XDLSIM and add new routine LRL_XDLGNM
Program name: LAUEGEN Date: 14/02/97
Abstract: New Gnomonic projections option (V5.0)
Details of changes:-Add new Gnomonic projections options to Laue simulations options. **WARNING** XDL_VIEW routine xdl_laue_sim modified and has extra parameter so needs to be recompiled before building this version of LAUEGEN.
Program name: LAUEGEN Date: 11/04/97
Abstract: Bug fixes; spotsize seln., show spot integration
Details of changes:-Bug fixes: 1) Correction to user selection of a spot size after using the spotsize determining option (spot length was set to requested spot width after new, apparently correct, value was displayed). 2) Incorrect handling of spatial overlaps when attempting to display results of a spot integration with the spot being selected from the image.
Program name: LAUEGEN Date: 09/07/97
Abstract: Version 6.0 - various enhancements
Details of changes:-Version 6.0 - new handling of intensity/pixel overloads. New cylindrical detector option incorporated. 'mar' and 'pfbyte' image formats implemented. Allow different max width & max height for image display. Bug fix - o/p of 'file already exists' message etc. to corrected window when saving LDM file from auto-indexing solutions. Bug fix - trap spot with out of range integration box. Changes for compatibility with updated library routines KDM, LIRL, LRL, LFN, LDM, LAUELIB91 (see notices 119-123). **WARNING** Rebuild libraries (see notices 119-123) before making this new version.
Program name: INTLDM Date: 09/07/97
Abstract: Version 2.0 - various enhancements
Details of changes:-Version 2.0 - new handling of intensity/pixel overloads. Cylindrical camera and 'mar' & 'pfbyte' image handling. Trap spot with out of range integration box for single spot integration & return with error code 20. Changes for compatibility with updated library routines KDM, LIRL, LRL, LFN, LDM & LAUELIB91 (see notices 119-123). **WARNING** Rebuild libraries (see notices 119-123) before making this new version.
Program name: LIBRARIES Date: 09/07/97
Abstract: KDM bug fix + new alias option
Details of changes:-Bug fix for variable array keywords. New keyword alias option & routines.
Program name: LIBRARIES Date: 09/07/97
Abstract: LIRL - Remove scaleup; Additional items for LSM
Details of changes:-Remove SCALEUP parameter **INCOMPATIBILITY** Change to lirl_addref, lirl_putref and lirl_getref calls (and Fortran equivalents). Additional optional items and routines for refint, sig(refint), outlier, novpix Additional temp items & routines specifically for Laue Scaling Module (LSM).
Program name: LIBRARIES Date: 09/07/97
Abstract: New OVLIM keyword in EXTEND_LDM
Details of changes:-New OVLIM keyword in EXTEND_LDM subroutine in lauelib91.for
Program name: LIBRARIES Date: 09/07/97
Abstract: LRL - New storage of no. overload pixels
Details of changes:-LRL - New storage of no. overload pixels with new routines; minor internal modification required to store extra data.
Program name: LIBRARIES Date: 09/07/97
Abstract: LFN - Overloads handling in integration routines
Details of changes:-LFN - Overloads handling in integration routines. **INCOMPATIBILITY** Change call to LFN_SAINT to include new parameter NOVLD. Store NOVPIX in a common in lfn.inc. Other minor mods associated with new overload handling. Change calls to other library routines changed (notices 120-123).
Program name: LIBRARIES Date: 09/07/97
Abstract: LDM - new cylindrical camera option.
Details of changes:-New cylindrical camera option. New keyword 'DGEOM' and routines. Changes to LDM_DTOQAX, LDM_RTOD, LDM_RTOD_DP to allow for new option.
Program name: LIBRARIES Date: 14/07/97
Abstract: LDM - bug fix for new DGEOM parameter
Details of changes:-LDM - bug fix for new DGEOM parameter in LDM_PARSEITEM; the arrays had not been adjusted to include the new parameter.
Program name: LIBRARIES Date: 15/01/98
Abstract: New routines in lfn.for
Details of changes:-Add new routines LFN_GELIRL, LFN_MTZ_LIRL to lfn.for. In LFN_SAINT treate sig(I)=0.0 as un_measured spot.
Program name: LIBRARIES Date: 15/01/98
Abstract: New LDM_LIRLSYMM routine
Details of changes:-New LDM_LIRLSYMM routine sets symmetry from LDM into LIRL. Bug fix to LDM_SYMM_STR for handling translational components.
Program name: LIBRARIES Date: 15/01/98
Abstract: LIRL additions for use with LSM
Details of changes:-LIRL additional routines etc mostly for use with LIRL; new lirl.h header file.
Program name: LIBRARIES Date: 15/01/98
Abstract: 'C' based kdm reading routines
Details of changes:-'C' based kdm reading routines for reading kdm based data from within a 'C' program; new kdm.h header file.
Program name: LIBRARIES Date: 15/01/98
Abstract: DML header file
Details of changes:-Add new dml.h header file.
Program name: LAUENORM Date: 15/01/98
Abstract: GECELL correction for monoclinic
Details of changes:-Correction to GECELL routine for monoclinic case (discovered by Thomas Ursby). Change name of s/r SYSABS to SYSAB to avoid conflict with name in a CCP4 library.
Program name: LAUESCALE Date: 15/01/98
Abstract: GECELL correction for monoclinic
Details of changes:-Correction to GECELL routine for monoclinic case.
Program name: INTANAL Date: 15/01/98
Abstract: GECELL correction for monoclinic
Details of changes:-Correction to GECELL routine for monoclinic case.
Program name: LAUEGEN Date: 15/01/98
Abstract: Make consistent with paper
Details of changes:-Make consistent with paper (precision of some table 2 items changed). Minor mod to change parametere table to current pack/plate during auto-integrate.
Program name: LSM Date: 15/12/98
Abstract: New Laue scaling library
Details of changes:-New Laue scaling module library
Program name: LSQMQL Date: 15/12/98
Abstract: New routine for Laue
Details of changes:-New least squares routine for Laue scaling
Program name: DLSQ Date: 15/12/98
Abstract: New routine for Laue
Details of changes:-New least squares routines for Laue scaling
Program name: KWD Date: 15/12/98
Abstract: New keyword routines for Laue
Details of changes:-New keyword routines for Laue
Program name: KSM Date: 15/12/98
Abstract: New symmetry routines for Laue
Details of changes:-New symmetry routines for Laue
Program name: LSCALE Date: 15/12/98
Abstract: New program for Laue scaling
Details of changes:-New program for Laue scaling
Program name: LIRL Date: 15/12/98
Abstract: Minor bug fix
Details of changes:-Add explicit return 0 at end of lirl_putksym routine