REFORM (CCP4: Unsupported Program)

NAME

reform - reformatting coordinate files

SYNOPSIS

reform
[Online Input]

DESCRIPTION

The program interconverts various coordinate formats. It runs interactively - see example below.

EXAMPLES

The following is an example of an interactive session (on Unix): 

reform
1
 COORDINATE MANIPULATION PROGRAM
 ===============================

 Program cannot handle anisotropic temperature factors!
 If your input file contains atoms other than C N O P S H,
 the output file may require manual editing!

 *** The following formats are currently available ***
  1 -- (3f10.4,i5,1x,a4,i6,1x,a3,3x,a1)                     -- FRODOBB
  2 -- (4f10.5,3i5,f9.4,1x,a3,i4,3x,a4)                     -- Diamond
  3 -- (3x,a3,1x,a1,i3,a4,5f10.5,7x,a4,i4)                  -- Konnert
  4 -- (a4,2x,i5,2x,a4,a3,1x,a1,i4,4x,3f8.3,2f6.2,6x,2a4)   -- Brookhaven
  5 -- (a4,4x,f3.0,6x,f3.0,7x,3f9.5/f5.2,56x,i2)            -- ORTEP
  6 -- (a4,i5,5f10.5)                                       -- SHELX
  7 -- (i5,3x,a1,i2,a4,i3,5f10.4)                           -- M.I.T.
  8 -- (2i5,1x,a3,2x,a4,3f10.5,2(1x,a4),f10.5)              -- CHARMM
  9 -- (a4,3x,a1,1x,i5,a1,1x,3f8.3)                         -- SCHAKAL88
 10 -- (i3,a3,21x,3f9.4/f9.4)                               -- ORFFE
 11 -- (3f10.5,a4,i4,2a4)                                   -- MERLOT
 12 -- User's format for atom name, x,y,z (e.g. (A4,8X,3F9.5)) --
 13 -- User's format for x,y,z, atom name (e.g. (3F8.3,A4))    -- <CR>


 Enter code number for input format  >>> 4
 Enter code number for output format >>> 6

 Enter input file name               >>> dfp.brk
 Enter output file name              >>> dfp.shx

 Use editing functions (Y/N)         >>> n

 Enter cell parameters in Angstrom and degrees

 >>> 33.30 67.89 39.79 90 107.33 90


 a =  33.30  b =  67.89  c =  39.79  al =  90.00  be = 107.33  ga =  90.00


Deorthogonalization matrix   Orthogonalization matrix     Identity matrix

0.03146  0.00000  0.00000     31.79     0.00     0.00     1.00  0.00  0.00
0.00000  0.01473  0.00000      0.00    67.89     0.00     0.00  1.00  0.00
0.00784  0.00000  0.02513     -9.92     0.00    39.79     0.00  0.00  1.00


 Choose matrix to be applied to coordinates:

 1 -- Deorthogonalization matrix
 2 -- Orthogonalization matrix
 3 -- Identity matrix
 4 -- User-supplied matrix
 5 -- Other standard conversion matrices
 6 -- None (Program STOP)                              >>> 1


 --- INPUT  ---
ATOM   1565  P   DFP A 225      -7.378  35.339   8.859  1.00 14.48

 --- OUTPUT ---
P       4  -0.23210   0.52053   0.16478   1.00000   0.18339

         7 coordinate records processed and output on file
           dfp.shx
 Total number of electrons is       57.0

 Minimum x, y, z of output    -0.2953    0.4884    0.0746
 Maximum x, y, z of output    -0.1875    0.5406    0.1894
 Mean    x, y, z of output    -0.2452    0.5117    0.1320

 The output files contains these atoms :
 Type     C     N     O     P     S     H   others (treated as C)
 No.      3     0     3     1     0     0     0

SEE ALSO

coordconv - provides some other coordinate format conversions.

SHELXPRO - can be used to produce a .ins file for input to SHELX from a PDB format file.

pdbset - various manipulations of a PDB coordinate file.