STANDARD TEST RUNS FOR THE LAUE PROGRAMS
========================================


INTRODUCTION
 
Some standard test data files are supplied to enable some basic testing of
the Laue programs to be carried out (in $CCP4_MASTER/laue/testdata or on
VMS CCP4_ROOT:[XTAL.LAUE.TESTDATA]). They may be used in two ways, either
as test data sets just to check that the programs seem to be running OK or
as part of a learning process about the programs.
 
The data sets come from three sources:
 
a) Proflavin hemisulphate (smallish molecule) - film (pf...)
 
b) Tetragonal HEWL Lysozyme (protein) - image-plate (lys...)
 
c) 4 Zinc Insulin (protein) - film (zn...)
 
 
List of sections:
 
   Setting Up the Tests
   Some Notes on the Supplied Data Files
   LAUEGEN Tests
   NEWLAUE Tests
   GENLAUE Tests
   INTLAUE Tests
   INTLDM Tests
   AFSCALE Tests
   LSCALE Tests
   LAUENORM Tests
   LAUESCALE Tests
   DIFFLAUE Tests
   LAUEDIFF Tests
   UNSCRAM Tests
   DECONV Tests
   LCHK Tests
   INTANAL Tests
   SPOTIN Tests
 
SETTING UP THE TESTS
 
The user should set up a directory/sub-directory for performing the
required tests. Apart from the film and image-plate image files, all other
files required should be copied to the user's area from the supplied test
data area. The command 'lget' has been set up to facilitate such copying.
The command is followed by the names of one or more files which are to be
copied (maximum of 8 names under VMS). These filename specifications may
contain wild cards (will need to be enclosed in " " if under Unix). Some of
the files used by the Laue programs are in machine dependent binary format
and such files are supplied in ascii format and will be translated by the
'lget' command to the corrsponding binary files (more details below).
 
e.g. (for testing the program Lauescale)
 
lget lys_ls.ctl lys_ls.geasc lys_ls.mtzasc
 
This will copy the three named files to the user's area and will translate
the file lys_ls.geasc to lys_ls.ge1 and lys_ls.ge2 and also translate the
file lys_ls.mtzasc to lys_ls.mtz.
 
The film and image-plate files need not be copied but are handled as
follows:
 
Under Unix
 
   Soft links are made to the image files from the user's area. The files
   may then be referenced from the user's area as if they were present in
   that area.
 
   This may be accomplished by using the supplied command 'linkimages'.
   This will make links to all the available image files.
 
Under VMS
 
   The logical name 'lfilm' has been set up to point to the directory
   containing the test data image files. This is used when accessing a
   required image file.
 
   e.g.
 
   lfilm:pf1a.dat
 
 
 
SOME NOTES ON THE SUPPLIED DATA FILES
 
1) Film/Image-plate^images
 
    The images supplied are as follows:
 
 
     a) Proflavin: The 'a' and 'b' films of a 6 film pack pf1a.dat and
        pf1b.dat.
 
     b) Lysozyme: A single MAR image-plate image lys.i2 (lys_swap.i2)
 
 
    Note:
 
    For the image-plate data, the data items are unsigned two byte
    integers. Most Unix based machines are big-endian. For a little-endian
    Unix machine, the byte swapped image lys_swap.i2 should be used instead
    of lys.i2. (Under VMS, lys.i2 has the correct byte order for the VMS,
    being the opposite of that in lys.i2 supplied on a Unix system)
 
2) Laue.ge1/.ge2 files
 
    These are the files which contain the lists of the predicted
    reflections and store the integrated intensities. As used by the Laue
    program they are in a binary format. As such binary data is machine
    dependent, the files are supplied in an ascii format which needs to be
    translated to the required binary format using the supplied program
    'exchge' with the option 'translate from ascii (f)'. If the supplied
    ascii files required for a test are copied to the user's directory
    using the supplied 'lget' command then the .geasc files will be
    automatically translated to the corresponding .ge1/.ge2 files.
 
3) MTZ files
 
    These are also files which contain binary data. Again they are supplied
    in an ascii format which needs to be converted to the binary MTZ format
    for use using the supplied program 'na4tomtz'. The program is run by
    typing the command 'laue na4tomtz'. If the supplied ascii files
    required for a test are copied to the user's directory using the
    supplied 'lget' command then the .mtzasc files will be automatically
    translated to the corresponding .mtz files.
 
 
 
LAUEGEN TESTS
 
Prerequisites
 
   Test 1: pf_lg.ldm (pf_lg_vms.ldm for VMS), pf_lg.spots
 
   Test 2: lys_lg.ldm (lys_lg_vms.ldm for VMS), lys_lg.spots
 
Test 1
 
   Run the program using the command 'laue lauegen'
 
   Log file: pf_lg.log
 
   Select <Read Parameters File>
 
   input file name pf_lg(VMS: pf_lg_vms)
 
   Select <Laue Simulations>
 
   Select <Colour Coded Display> cf the postscript file pf_lg1.ps
 
   Select <Interactive Display> cf the postscript file pf_lg2.ps
 
   Select <Return to Main Menu>
 
   Select <Find Orientation>
 
   Select <Measure Spots on Image>
 
   Select <Read Spots File>
 
   input file name pf_lg8 spots should be read & marked cf the postscript
   file pf_lg3.ps
 
   Select <Measurement Complete>
 
   input limit of h**2+k**2+l**2 of 10
 
   input spot position error of 0.5
 
   should give 1 soln (PhiX -178.6, PhiY -2.3, PhiZ 44.9)
 
   Select <Show Solution>
 
   Select <Solution 1>
 
   predicted pattern should match image fairly well
 
   Select <Return to Previous Menu>
 
   Select <Select Solution>
 
   Select <Solution 1>
 
   Select <End Autoindexing>
 
   Select <Process>
 
   Select <Refine Orientation>
 
   Select <Nodals Search and Refine>
 
   Use default replies & refine default para;meter list
 
   should give rms of .080 for 60+ spots (from .321)
 
   Select <Write .ge Files>
 
   give file name of say pf_lgout
 
   use default replies thereafter
 
   Select <Return to Previous Menu>
 
   Select <End Processing>
 
   Select <Quit Program>
 
   The output log file can be compared with the example log file pf_lg.log.
 
Test 2
 
   Run the program using the command 'laue lauegen'
 
   Log file: lys_lg.log
 
   Select <Read Parameters File>
 
   input file name lys_lg(VMS: lys_lg_vms)
 
   Select <Laue Simulations>
 
   Select <Colour Coded Display> cf the postscript file lys_lg1.ps
 
   Select <Interactive Display> cf the postscript file lys_lg2.ps
 
   Select <Return to Main Menu>
 
   Select <Find Orientation>
 
   Select <Measure Spots on Image>
 
   Select <Read Spots File>
 
   input file name lys_lg5 spots should be read & marked cf the postscript
   file lys_lg3.ps
 
   Select <Measurement Complete>
 
   input limit of h**2+k**2+l**2 of 15
 
   input spot position error of 0.75
 
   should give 2 solns (PhiX -94.3, PhiY 15.2, PhiZ 76.4 for solution 1)
 
   Select <Show Solution>
 
   Select <Solution 1>
 
   predicted pattern should match image fairly well
 
   Select <Return to Previous Menu>
 
   Select <Select Solution>
 
   Select <Solution 1>
 
   Select <End Autoindexing>
 
   Select <Process>
 
   Select <Refine Orientation>
 
   Select <Nodals Search and Refine>
 
   Use default replies & refine default para;meter list
 
   should give rms of .126 for 60+ spots (from .256)
 
   Select <Write .ge Files>
 
   give file name of say lys_lgout
 
   use default replies thereafter
 
   Select <Return to Previous Menu>
 
   Select <End Processing>
 
   Select <Quit Program>
 
   The output log file can be compared with the example log file
   lys_lg.log.
 
 
 
NEWLAUE TESTS
 
Prerequisites
 
   Test 1: pf_nl.gen, pf_nl.dmp
 
   Test 2: lys_nl.gen, lys_nl.dmp
 
Test 1
 
   Run the program using the command 'laue newlaue'
 
   (Use default replies unless indicated)
 
   Select the default option DATG; input file pf_nl.gen
 
   Select option START
 
   Select option PLOT
 
   Select option AUTO   no indices supplied
                        h**2+k**2+l**2 limit = 10
                        input file of spots - pf_nl.dmp
                        error in spot positions 0.5 mm
                        refine the single solution
                        reset with solution 1 and continue
 
   Select option START
 
   Select option PLOT
 
   Select option STOP
 
   The plots should give simulations as shown in the simulations supplied
   in the postscript files pf_nl1.ps and pf_nl2.ps respectively.
 
Test 2
 
   Run the program using the command 'laue newlaue'
 
   (Use default replies unless indicated)
 
   Select the default option DATG; input file lys_nl.gen
 
   Select option START
 
   Select option PLOT
 
   Select option AUTO   no indices supplied
                        h**2+k**2+l**2 limit = 15
                        input file of spots - lys_nl.dmp
                        error in spots positions 0.75 mm
                        refine 2'nd solution PX=94, PY=-15, PZ=-103
                        reset with this solution and continue
 
   Select option START
 
   Select option PLOT
 
   Select option STOP
 
   The plots should give simulations as shown in the simulations supplied
   in the postscript files lys_nl1.ps and lys_nl2.ps respectively.
 
 
 
GENLAUE TESTS
 
Prerequisites
 
   Test 1: pf_gl.gen, [pf1a.dat]
 
   Test 2: lys_gl.gen, [lys.i2 (lys_swap.i2)]
 
Test 1
 
   Run the program using the command 'laue genlaue'
 
   (Use default replies unless otherwise indicated)
 
   Root name of .gen file is pf_gl
 
   Film data
 
   Set delta to 0.45
 
   Choose nodal spot selection index of 4
 
   Select refinement option with no file of matched spots (defaults)
 
   A film; film name ./pf1a.dat(VMS: lfilm:pf1a.dat)
 
   Do notmatch spots on threshold plot
 
   Spot diameter = 0.45
 
   Box size = 0.45
 
   Use all spots found (about 104)
 
   Do not refine cell but refine all other parameters using the default LSR
   method (defaults)
 
   rms deviation should be reduced from about 0.139 mm to about 0.068 mm.
 
   Do notre-run refinement immediately
 
   Write output files (Nodal index 12; Yes, happy with refinement; No, do
   not refine another film; root name for output files pf1; other replies
   are defaults)
 
   The output log file can be compared with the example log file pf_gl.log.
 
Test 2
 
   Run the program using the command 'laue genlaue'
 
   (Use default replies unless otherwise indicated)
 
   Root name of .gen file is lys_gl
 
   Image-platedata
 
   Set delta to 0.6
 
   Choose nodal spot selection index of 5
 
   Select refinement option with no file of matched spots (defaults)
 
   Film file name ./lys.i2(or ./lys_swap.i2) ( VMS: lfilm:lys.i2)
 
   Do notmatch spots on threshold plot
 
   Spot diameter = 0.6
 
   Box size = 0.6
 
   Threshold above background for spot c_of_g = 100
 
   Use all spots found (about 108)
 
   Do not refine cell but refine all other parameters using the default LSR
   method (defaults)
 
   rms deviation should be reduced from about 0.425 mm to about 0.125 mm.
 
   Do notre-run refinement immediately
 
   Write output files (Nodal index 12; Yes, happy with refinement; root
   name for output files lys; other replies are defaults)
 
   The output log file can be compared with the example log file
   lys_gl.log.
 
 
 
INTLAUE TESTS
 
Prerequisites
 
   Test 1: pf_intl.ctl (VMS: pf_intl.ctlvax), pf_intl.gen, pf_intl.geasc,
   [pf1a.dat, pf1b.dat]
 
   Test 2: lys_intl.ctl (VMS: lys_intl.ctlvax), lys_intl.gen,
   lys_intl.geasc, [lys.i2 (lys_swap.i2)]
 
Test 1
 
   Create the required .ge1/.ge2 files from the ascii file pf_intl.geasc.
   This will be done automatically if pf_intl.geasc is copied using the
   'lget' command; otherwise use 'laue exchge' (gives pf_intl.ge1,
   pf_intl.ge2)
 
   Run the program using the command 'laue intlaue'
 
   DATA file is pf_intl.ctl(VMS: pf_intl.ctlvax)
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file
   pf_intl.log.
 
Test 2
 
   Create the required .ge1/.ge2 files from the ascii file lys_intl.geasc
   This will be done automatically if lys_intl.geasc is copied using the
   'lget' command; otherwise use 'laue exchge' (gives lys_intl.ge1,
   lys_intl.ge2)
 
   Run the program using the command 'laue intlaue'
 
   DATA file is lys_intl.ctl(VMS: lys_intl.ctlvax)
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file
   lys_intl.log.
 
 
 
INTLDM TESTS
 
Prerequisites
 
   Test 1: lys_ildm.ctl (VMS: lys_ildm.ctlvax) [lys.i2 (lys_swap.i2)]
 
Test 1
 
   Run the program using the command 'laue intldm'
 
   DATA file is lys_ildm.ctl(VMS: lys_ildm.ctlvax)
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file
   lys_ildm.log.
 
 
 
AFSCALE TESTS
 
Prerequisites
 
   Test 1: pf_af.geasc, pf_af.vc
 
Test 1
 
   Create the required .ge1/.ge2 files from the ascii file pf_af.geasc This
   will be done automatically if pf_af.geasc is copied using the 'lget'
   command; otherwise use 'laue exchge' (gives pf_af.ge1, pf_af.ge2)
 
   Run the program using the command 'laue afscale'
 
   (Use default replies unless otherwise indicated)
 
   (At various stages (usually after a terminal bleep) press the carriage
   return key to continue)
 
   Root name of .gen file is pf_af
 
   Use Ix sigma limit of 20
 
   Use Iy sigma limit of 20
 
   Select option L
 
   Load option 3
 
   Victoreen file pf_af.vc
 
   Select option P
 
   Select option S
 
   Select option F
 
   Select option P
 
   Select option S
 
   Select option O
 
   Name for output file: pf_af.afout
 
   Select option E
 
   The output log file can be compared with the example log file pf_af.log.
 
 
 
LSCALE TESTS
 
Prerequisites
 
   Test 1: lys_lsc.ctl, lys_lsc1.geasc, lys_lsc2.geasc, lys_lsc3.geasc,
   lys_lsc.mtzasc
 
Test 1
 
   Create the required .ge1/.ge2 files from the ascii files lys_lsc1.geasc,
   lys_lsc2.geasc and lys_lsc3.geasc (to give lys_lsc1.ge1, lys_lsc1.ge2,
   lys_lsc2.ge1, lys_lsc2.ge2, lys_lsc3.ge1, lys_lsc3.ge2). This will be
   done automatically if the .geasc files are copied using the 'lget'
   command; otherwise use 'laue exchge' to convert the .geasc files. Create
   the required .mtz file from the ascii file lys_lsc.mtzasc. This will be
   done automatically if lys_lsc.mtzasc is copied using the 'lget' command;
   otherwise use 'laue na4tomtz' (to give lys_lsc.mtz)
 
   Run the program using the command 'laue lscale'
 
   DATA: lys_lsc.ctl
 
   Run in interactive or background mode.
 
   The output log file can be compared with the example log file
   lys_lsc.log.
 
   If required, the program mtzdump can be used to dump the contents of the
   created MTZ file lys_lsc.mtzout. A log file of such a dump with the
   first 100 reflections is available for comparison as lys_lsc.mtzd
 
 
 
LAUENORM TESTS
 
Prerequisites
 
   Test 1: pf_ln.ctl, pf1_ln.afout, pf2_ln.afout, pf3_ln.afout
 
   Test 2: lys_ln.ctl, lys_ln.geasc
 
Test 1
 
   Run the program using the command 'laue lauenorm'
 
   DATA: pf_ln.ctl
   LAUEHKL1: pf1_ln.afout
   LAUEHKL2: pf2_ln.afout
   LAUEHKL3: pf3_ln.afout
   LAUEHKL4:
   HKLOUT: pf_ln.mtz
   HKLMULT (optional):
   MULTDIAG (optional):
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file pf_ln.log.
 
   If required, the program mtzdump can be used to dump the contents of the
   created MTZ file e.g. pf_ln.mtz. A log file of such a dump with the
   first 100 reflections is available for comparison as pf_ln.mtzd.
 
Test 2
 
   Create the required .ge1 file from the ascii file lys_ln.geasc This will
   be done automatically if lys_ln.geasc is copied using the 'lget'
   command; otherwise use 'laue exchge' (gives lys_ln.ge1, lys_ln.ge2)
 
   Run the program using the command 'laue lauenorm'
 
   DATA: lys_ln.ctl
   LAUEHKL1: lys_ln.ge1
   LAUEHKL2:
   HKLOUT: lys_ln.mtz
   HKLMULT (optional): lys_ln_mult.mtz
   MULTDIAG (optional):
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file
   lys_ln.log.
 
   If required, the program mtzdump can be used to dump the contents of the
   created MTZ file e.g. lys_ln.mtz. A log file of such a dump with the
   first 100 reflections is available for comparison as lys_ln.mtzd.
   Similarly for the deconvoluted multiples file e.g. lys_ln_mult.mtz,
   there is an example dump file lys_ln_mult.mtzd for comparison.
 
 
 
LAUESCALE TESTS
 
Prerequisites
 
   Test 1: pf_ls.ctl, pf_ls.afout, pf_ls.mtzasc
 
   Test 2: lys_ls.ctl, lys_ls.geasc, lys_ls.mtzasc
 
Test 1
 
   Create the required .mtz file from the ascii file pf_ls.mtzasc. This
   will be done automatically if pf_ls.mtzasc is copied using the 'lget'
   command; otherwise use 'laue na4tomtz' (gives pf_ls.mtz)
 
   Run the program using the command 'laue lauescale'
 
   DATA: pf_ls.ctl
   LAUEHKL: pf_ls.afout
   HKLIN: pf_ls.mtz
   HKLOUT1: pf_lsout.mtz
   HKLOUT2 (optional):
   SHELX (optional):
   DIAGNOSTICS FILE NAME (optional):
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file pf_ls.log.
 
   If required, the program mtzdump can be used to dump the contents of the
   created MTZ file e.g. pf_lsout.mtz. A log file of such a dump with the
   first 100 reflections is available for comparison as pf_lsout.mtzd.
 
Test 2
 
   Create the required .mtz file from the ascii file lys_ls.mtzasc. This
   will be done automatically if lys_ls.mtzasc is copied using the 'lget'
   command; otherwise use 'laue na4tomtz' (gives lys_ls.mtz)
 
   Create the required .ge1 file from the ascii file lys_ls.geasc. This
   will be done automatically if lys_ls.geasc is copied using the 'lget'
   command; otherwise use 'laue exchge' (gives lys_ls.ge1, lys_ls.ge2)
 
   Run the program using the command 'laue lauescale'
 
   DATA: lys_ls.ctl
   LAUEHKL: lys_ls.ge1
   HKLIN: lys_ls.mtz
   HKLOUT1: lys_lsout.mtz
   HKLOUT2 (optional):
   SHELX (optional):
   DIAGNOSTICS FILE NAME (optional):
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file
   lys_ls.log.
 
   If required, the program mtzdump can be used to dump the contents of the
   created MTZ file e.g. lys_lsout.mtz. A log file of such a dump with the
   first 100 reflections is available for comparison as lys_lsout.mtzd.
 
 
 
DIFFLAUE TESTS
 
Prerequisites
 
   Test 1: zn_dl.ctl, zn_dl.mtzasc, zn1_dl.geasc, zn2_dl.geasc
 
Test 1
 
   Create the required .mtz file from the ascii file zn_dl.mtzasc. This
   will be done automatically if zn_dl.mtzasc is copied using the 'lget'
   command; otherwise use 'laue na4tomtz' (gives zn_dl.mtz)
 
   Create the required .ge1 files from the ascii files zn1_dl.geasc and
   zn2_dl.geasc. This will be done automatically if zn1_dl.geasc and
   zn2_dl.geasc are copied using the 'lget' command; otherwise use 'laue
   exchge' (gives zn1_dl.ge1, (zn1_dl.ge2), zn2_dl.ge1, (zn2_dl.ge2))
 
   Run the program using the command 'laue difflaue'
 
   DATA: zn_dl.ctl
   LAUEGE1: zn1_dl.ge1
   LAUEGE2: zn2_dl.ge1
   HKLIN: zn_dl.mtz
   HKLOUT: zn_dlout.mtz
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file zn_dl.log.
 
   If required, the program mtzdump can be used to dump the contents of the
   created MTZ file e.g. zn_dlout.mtz. A log file of such a dump with the
   first 100 reflections is available for comparison as zn_dlout.mtzd.
 
 
 
LAUEDIFF TESTS
 
Prerequisites
 
   Test 1: zn_ld.ctl, zn_ld.mtzasc, zn1_ld.afout, zn2_ld.afout
 
Test 1
 
   Create the required .mtz file from the ascii file zn_ld.mtzasc. This
   will be done automatically if zn_ld.mtzasc is copied using the 'lget'
   command; otherwise use 'laue na4tomtz' (gives zn_ld.mtz)
 
   Run the program using the command 'laue lauediff'
 
   DATA: zn_ld.ctl
   LAUEHKL1: zn1_ld.afout
   LAUEHKL2: zn2_ld.afout
   HKLIN: zn_ld.mtz
   HKLOUT: zn_ldout.mtz
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file zn_ld.log.
 
   If required, the program mtzdump can be used to dump the contents of the
   created MTZ file e.g. zn_ldout.mtz. A log file of such a dump with the
   first 100 reflections is available for comparison as zn_ldout.mtzd.
 
 
 
UNSCRAM TESTS
 
Prerequisites
 
   Test 1: pf_unsc.geasc, pf_unsc.vc
 
Test 1
 
   Create the required .ge1/.ge2 files from the ascii file pf_unsc.geasc.
   This will be done automatically if pf_unsc.geasc is copied using the
   'lget' command; otherwise use 'laue exchge' (gives pf_unsc.ge1,
   pf_unsc.ge2)
 
   Run the program using the command 'laue unscram'
 
   (Use default replies unless otherwise indicated)
 
   Root name of .ge1/.ge2 file is pf_unsc
 
   Load option 3
 
   Victoreen file pf_unsc.vc
 
   Output 10~ spots to the log file
 
   Name for output file: pf_unsc.afout
 
   Class of spot to output: all
 
   The output log file can be compared with the example log file
   pf_unsc.log. Also the output reflection data file e.g. pf_unsc.afout can
   be compared with the given output file pf_unsc.afout
 
 
 
DECONV TESTS
 
Prerequisites
 
   Test 1: zn_dc.ctl1, zn_dc.ctl2, zn_dc.ctl3, zn_dc.ctl4, zn_dc.ctl5,
   zn1_dc.geasc, zn2_dc.geasc, zn1_dc.vc, zn2_dc.vc, zn_dc.mtzasc
 
Test 1
 
   Create the required .ge1/.ge2 files from the ascii files zn1_dc.geasc
   and zn2_dc.geasc. This will be done automatically if they are copied
   using the 'lget' command; otherwise use 'laue exchge' (gives zn1_dc.ge1,
   zn1_dc.ge2, zn2_dc.ge1, zn2_dc.ge2). Also create the required .mtz file
   from the ascii file zn_dc.mtzasc. This will be done automatically if
   zn_dc.mtzasc is copied using the 'lget' command but otherwsie use 'laue
   na4tomtz' (gives zn_dc.mtz).
 
   Run the program sequence using the command 'laue deconv'
 
   Control Data for FFT: zn_dc.ctl1
   Control Data for DECONV_MMOD: zn_dc.ctl2
   Control Data for SFALL: zn_dc.ctl3
   Control Data for DECONV_DCON: zn_dc.ctl4
   Control Data for LAUENORM: zn_dc.ctl5
   Singles Reflection Data: zn_dc.mtz
   Root Name of Laue Data1: zn1_dc
   Victoreen Coefficients File: zn1_dc.vc
   Root Name of Laue Data2: zn2_dc
   Victoreen Coefficients File: zn2_dc.vc
   Root Name of Laue Data3:
   Output Data (singles + multiples): zn_dcout.mtz
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file zn_dc.log.
 
   If required, the program mtzdump can be used to dump the contents of the
   created MTZ file e.g. zn_dcout.mtz. A log file of such a dump with the
   first 100 reflections is available for comparison as zn_dcout.mtzd.
 
 
 
LCHK TESTS
 
Prerequisites
 
   Test 1: pf_lchk.dat
 
Test 1
 
   Run the program using the command 'laue lchk'
 
   (Use default replies unless otherwise indicated)
 
   Select option DATG
 
   Name of input file is pf_lchk.dat
 
   Select option LOG
 
   Output to log file: ON
 
   Select option ROTATE
 
   Choose number of steps as 4and step size as 20.0
 
   Analyse the overlaps...
 
   Row number 1
 
   Row number 0(to terminate the option)
 
   Select option RESOL
 
   Select option STOP
 
   The output log file lchk.log can be compared with the example log file
   pf_lchk.log.
 
 
 
INTANAL TESTS
 
Prerequisites
 
   Test 1: pf_ia.ctl, pf_ia.geasc
 
Test 1
 
   Create the required .ge1 file from the ascii file pf_ia.geasc. This will
   be done automatically if pf_ia.geasc is copied using the 'lget' command;
   otherwise use 'laue exchge' (gives pf_ia.ge1, pf_ia.ge2)
 
   Run the program using the command 'laue intanal'
 
   DATA: pf_ia.ctl
   LAUEHKL: pf_ia.ge1
 
   Run in background (or batch) mode.
 
   The output log file can be compared with the example log file pf_ia.log.
 
 
 
SPOTIN TESTS
 
Prerequisites
 
   Test 1: pf_sp.gen, [pf1a.dat]
 
Test 1
 
   Run the program using the command 'laue spotin'
 
   The input file is pf_sp.gen
 
   Film file name is ./pf1a.dat(VMS: lfilm:pf1a.dat)
 
   Do notreplot an image
 
   When image has been displayed, position cursor to beam centre position
   and hit the space bar to enter the position. Then position the cursor on
   each of say 6 nodal spots (suggest using spots indicated in Laue
   simulation postscript file pf_sp.ps)
 
   Enter 'e' followed by carriage return to complete spot input.
 
   Write spots to file pf_sp.out
 
   This spot dump file may be compared with the example file given as
   pf_sp.dmp. The exact spot positions may differ slightly from those in
   the reference file because the exact cursor positions may vary on
   different runs of the program.