1 ORTEP
  Invokes the Oak-Ridge Thermal Ellipsoid Plotting program ORTEP-II
  which has been adapted extensively by R.S. ZHOU to link to GRAFIT's
  plotting library. 

  DCL Format: ORTEP [filename]
2 Parameter       
  There are two ways you can invoke ORTEP:

     [1] In interactive screen plotting mode.
     [2] In non-interactive hardcopy making mode.

  depending on the specification of command qualifier(s).
  Parameter P1 is optional for way [1] and mandatory for 
  way [2] to pass the name of file to be plotted. 
2 New_features    
  Following is an outline of some new features for Zhou's ORTEP:

  o  On-line incremental non-cumulative 3-d rotation.

  o  On-line rescaling of percent probability ellipsoids.

  o  GRAFIT's 2-d interactive layout is built-in.

  o  Screen-clean-up upon CTRL/Y, plot-canceling upon CTRL/C.

  o  Atoms can be selectively filled or shaded.
     Refer to subtopic INSTRUCTION for the details.

  o  Dash bond is also implemented.
     Refer to subtopic INSTRUCTION for the details.
2 File_formats
  This section describes changes in input data file:

     Crystal symmetry  card = SENTINEL, S, T
     Atomic positional card = LABEL(A8), POSITION, COORDINATE-TYPE, ID

  where ID is non-zero integer identifying the species of input atoms.
  Certain ORTEP commands have been expanded to handle the atom ID as 
  well as atom number run in vector search code (refer to subtopic
  INSTRUCTION for more information). Notice that the atom label has 
  been increased to 8 characters.

  All input data are free of field formats. Both decimals and integers
  can be used for any data fields. Space(s) and comma are valid field 
  separators. Blank lines and TABs are allowed. Column line-up of fields
  are not necessary. Additional comment lines can be entered with a 
  character "C" in the 1st column or any line starting with a "C" in 
  the 1st column is ignored. Extra one card for lattice centering symmetry
  may follow if SENTINEL=2 in the last symmetry card:

     Format  : X1 Y1 Z1 X2 Y2 Z2 X3 Y3 Z3
     Examples: .5 .5 .5  0  0  0  0  0  0  ==> I-center
               .5 .5  0 .5  0 .5  0 .5 .5  ==> F-center

  A negative sentinel signifies a centrosymmetric lattice.

  Implementation of a Digit Flag for Atom Designator Code (ADC):
  ORTEP uses a REAL*4 array to store input and sorted atom list in ADC.
  The REAL*4 array does not have the precision to store an ADC of value 
  greater than 16755501. As a result, the input atom table is limited to 
  max 167 atoms (the original dimension is 100). There are two ways to 
  expand the input atom table over 167 in order to draw a large molecule. 
  One is to make the atom array REAL*8, which was proven to be too much 
  to accomplish. The second is to reduce the symmetry digits (the last
  2 digits) of an ADC from 2 to 1 (e.g. from 16755501 to 1675551). 
  In doing so, the max number of symmetry elements can be entered is 
  reduced from 99 to 9 and the max number of input atoms (not the max 
  number of atoms that can be plotted) is expanded to about 1670.
  The later has been implemented here as an option in the cell parameter 
  card as follows:

      a, b, c, alpha, beta, gamma, digit_flag

  Digit_flag=0 signifies 2-symmetry-digit ADCs in user input file.
  Digit_flag=1 signifies 1-symmetry-digit ADCs in user input file.
  Program is dimensioned to handle 999 atoms for plotting.
2 Instruction      
  This section describes new, modified, and expanded ORTEP instructions.

  [1] 999 instruction:
      syntax: lookahead 999 pen-number
  where the valid pen numbers are from 1 to 8 corresponding to the 
  eight different colors/pens on graphics terminals/pen plotters.
  This instruction allows for changing colors in drawing atoms or 
  bonds or labels.

  [2] Vector Search Code (VSC):
  511 and 700, 800 series commands have been expanded to handle the 
  atom ID in place of VSC. If the 2nd atom number of an atom number
  run in the VSC is zero, the 1st atom number is taken as atom ID. 
  Atom ID designation and atom number run can be mixed if desired 
  in a single VSC. The introduction of atom ID allows for plotting
  of a desired group of atoms or bondings without sorting the input
  atom list.

  [3] In plotting the atom labels, the labels are first stripped
  of any leading and trailing blanks and then centered based
  on the string length left. Therefore atom labels as entered
  in input atom list do not have to center within the reserved
  8 column spaces. ORTEP 700 series commands have been expanded
  to plot shorter atom labels. This is done by resorting to an 
  8-digit code for the 8 columns of atom labels. The 8-digit code
  is read from parameter #12 (P12) following the atom number run 
  of 700 series commands. If P12 = 0.0, the whole input atom label
  will be plotted if enabled. To plot a single column or a few of
  the 8 columns of the labels, enter P12 as e.g. 11000000, 1000,
  11110, 111000, where digit 1 signifies the column of the label
  characters to be plotted.

  [4] In addition, parameter #13 (P13) following P12 (as described
  above) is also implemented as an optional pattern code for area 
  fill/shading in drawing the ellipsoids. The valid pattern code 
  values for P13 are from 1 to 17 corresponding to 17 different 
  shading patterns. Naturally pattern #1 is solid fill. If enabled,
  only non-overlapping ellipsoids can be filled if the pattern code 
  is positive. To fill overlapping atoms as well, enter a negative 
  pattern code.

  [6] Dash bond drawing: the implementation of bond type 0 in 800 
  series stick bond plotting instructions has been changed to draw
  dash bonds rather than to skip bonds. When you prepare overlap 
  removal using 511 instruction, specify a bond type of non-zero 
  and change it to zero in the corresponding 800 series. Dash bond
  diameter designation is effective only on a postscript printer.
2 Fill_pattern_table
  Following area_fill/shading patterns are implemented
  in ORTEP for drawing atoms:

     1> solid fill (auto-bidirectional. 0.02 inch spacing).
     2> horizontal bidirectional lines (0.04 inch spacing).
     3> horizontal bidirectional lines (0.06 inch spacing).
     4> horizontal bidirectional lines (0.12 inch spacing).
     5>   vertical bidirectional lines (0.04 inch spacing).
     6>   vertical bidirectional lines (0.06 inch spacing).
     7>   vertical bidirectional lines (0.12 inch spacing).
     8>  45 degree bidirectional lines (0.04 inch spacing).
     9>  45 degree bidirectional lines (0.06 inch spacing).
    10>  45 degree bidirectional lines (0.12 inch spacing).
    11> -45 degree bidirectional lines (0.04 inch spacing).
    12> -45 degree bidirectional lines (0.06 inch spacing).
    13> -45 degree bidirectional lines (0.12 inch spacing).
    14>  45 degree bidirectional  dots (0.04 inch spacing).
    15>  45 degree bidirectional  dots (0.06 inch spacing).
    16>  45 degree bidirectional  dots (0.12 inch spacing).
2 Hardcopy     
  Hardcopy making, when requested in ORTEP, is automatically done in
  the default setup, by spawning a DCL subprocess to a system batch 
  queue using a program-written command file *.BC, where * indicates 
  the name of the data file being plotted. During interactive screen 
  plotting, a hardcopy device independent metafile *.DI is written in 
  your account.  The spawned hardcopy batchjob reads this metafile and 
  converts it to a device dependent file which in turn gets printed 
  to a print queue dedicated to the designated hardcopy device. Upon 
  successful completion of the above process, the metafile *.DI is then 
  deleted. This hardcopy making environment requires following command 
  symbols to be defined in your LOGIN.COM before the "$ IF F$MODE()
  .NES."INTERACTIVE" THEN EXIT" line:

  $ SUB_PRINT =="SUBMIT/QUE=BATCH$HARDCOPY/NOPRINT/NOLOG/DELETE/NOID"
  $  HP_PRINT == "PRINT/QUE=HP$PRINT/DELETE"
  $  PS_PRINT == "PRINT/QUE=PS$PRINT/DELETE"
  $  IM_PRINT == "PRINT/QUE=IM$PRINT/DELETE"

  where SUB_PRINT is used to spawn the hardcopy, HP_PRINT is used
  to print the hardcopy on a HP plotter, PS_PRINT on a Postscript
  laser printer, IM_PRINT on a 35mm slide maker, and /QUE should 
  point, as mentioned above, to the appropriate queues setup on 
  your system. /DELETE is recommended if you do not intend to save
  the *.BC and the final hardcopy files. If needed, the print
  symbols can be defined as DCL copy command lines (for example
  to copy a hardcopy file over the local network).

  However a hardcopy destination option is also implemented to 
  allow you to suppress the default printing of a hardcopy as
  described above. The option is accessible on the hardcopy page
  setup menu in interactive plotting, with qualifier /HARDCOPY
  in non-interactive hardcopy making. The optional destination 
  can be specified either as a filename or as a logical device
  address (such as TT: to send hardcopy back to the on-line
  terminal; PP: to on-line terminal's printer port).
2 Qualifiers  
  Qualifiers can be classified into three groups:

  [1] Those apply both for interactive plotting and non-interactive
      hardcopy making:

     	/LAYOUT=layout_file
     	/SETUP=setup_file

  [2] Those apply only for interactive plotting:

     	/TERMINAL=keyword
     	/NOHARDCOPY

  [3] Those apply only for non-interactive hardcopy making:

     	/COPIES=number
     	/DEVICE=keyword
     	/HARDCOPY[=destination]
     	/HPAGE
     	/ID[=plot_ID_label]               or  /NOID
     	/OFFSET=(x_offset,y_offset)
     	/PAGE_FEED                        or  /NOPAGE_FEED
     	/PEN_SPEED=number
     	/SCALE=(x_scale,y-scale)
     	/VPAGE

  All qualifiers can be placed anywhere in the command line, entered
  with their own unique abbreviations, and they are case_insensitive.
  When a qualifier is missing in non-interactive hardcopy making mode,
  its default or setup-file value is used. You can also define your 
  own commands to incorporate the desired qualifiers to shorten input 
  command lines (refer to subtopic EXAMPLES for some examples).
/SETUP=setup_file

  Designates the setup_file to be used.
  The setup_file overrides the default plot setup.
/LAYOUT=layout_file

  Designates the auxiliary layout_file to be used.
  The layout_file overrides the default layout_file.
/TERMINAL=keyword

  Qualifier for interactive screen plotting only.
  Identifies on-line terminal, where the valid keywords are

  TEK4100: Tektronix-4100 graphics terminal, such as a Tek-4015,
           -4107, -4205, -4207. Full graphics functionality is 
           supported on such a terminal.

  REGIS: ReGIS graphics terminal, such as a GIGI, VT330, VT240.
         Following features are not supported on such a terminal:

         o  Function keys F1 through F8.
         o  Graphics input (GIN) or crosshair cursor.
         o  Interactive layout utility.
         o  Continuous font size and direction.
         o  Screen saving or combination plot.

  ANSI: ANSI_protocol text terminal, which observes the ANSI escape 
        sequences for alpha-cursor control and character renditions
        such as a VT100 terminal. No screen graphics is supported 
        on such a terminal but you can still perform interactive 
        dialogue and plot setup, and make a hardcopy. In general,
        most of terminals including the graphics terminals listed
        above are VT100 compatible.
/HPAGE         

  Qualifier for non-interactive hardcopy making only.
  Align the horizontal axis of plot with the longer
  edge of the hardcopy page [default plot alignment].
/VPAGE          

  Qualifier for non-interactive hardcopy making only.
  Align the horizontal axis of plot with the shorter
  edge of the hardcopy page.
/PAGE_FEED       
 /NOPAGE_FEED

  Qualifier for non-interactive hardcopy making only.
  Enables or disables a hardcopy page feed. When disabled,
  subsequent plots will be printed on the same hardcopy page.
/PEN_SPEED=number

  Qualifier for non-interactive hardcopy making only.
  Sets drawing pen speed in normalized speed-scale
  1 through 9 on a pen plotter.
/DEVICE=keyword

  Qualifier for non-interactive hardcopy making only.
  Select hardcopy making device. The valid keywords are:

     HP7550 ... Hewlett_Packard HP7550_HPGL Pen Plotter.
     HP7221 ... Hewlett_Packard HP7221_series Pen Plotter.
     SLIDEM ... Presentation Tech. 35mm Color SlideMaker.
     LN03PS ... LN03 Postscript Laser Printer.
/COPIES=number

  Qualifier for non-interactive hardcopy making only.
  Designate number of hardcopies to be made.
  The valid range of numbers is from 1 to 99.
/OFFSET=(x,y_offsets)

  Qualifier for non-interactive hardcopy making only.
  Offsets plot on the hardcopy page from its default
  position where offsets are specified in inches.
/SCALE=(x,y_scales)
  
  Qualifier for non-interactive hardcopy making only.
  Sets plot overall scale factors (>1.0 enlarge) or
  (<1.0 shrink) on the hardcopy page.
/ID[=plot_ID_label]
 /NOID

  Qualifier for non-interactive hardcopy making only.
  A hardcopy is labeled by default with the name of the file
  plotted. This qualifier allows you to override the default
  labeling of a hardcopy.
/HARDCOPY[=destination]
 /NOHARDCOPY

  /HARDCOPY invokes ORTEP for non-interactive hardcopy making
  where the "destination" can be passed with a filename or a
  logical device address for hardcopy dump or else hardcopy
  is directed to the default print queue.

  /NOHARDCOPY suppresses the default preparation of the device
  independent hardcopy file (*.DI) in order to speed up screen
  plotting. Hardcopy making therefore can not be invoked from
  the interactive dialogue menu later on.

  Refer to subtopic HARDCOPY for more information.
2 Examples   
  Examples of commands to activate ORTEP:

  $ ORTEP
  $ ORTEP/TERM=TEK JUNK.TEP
  $ ORTEP JUNK.TEP/SETUP=BATCH.PAR/LAYOUT=BATCH.DES
  $ ORTEP JUNK.TEP/HARDCOPY=CADVAX::HP:/DEV=HP7221/SCALE=(0.85,0.85)
  $ TKORTEP == "ORTEP/TERMINAL=TEK4100"
  $ TKORTEP JUNK.TEP
  $ HPORTEP == "ORTEP/HARDCOPY/DEVICE=HP7550"
  $ HPORTEP JUNK.TEP
