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REFORM (CCP4: Unsupported Program)NAMEreform - reformatting coordinate filesSYNOPSISreform[Online Input] DESCRIPTIONThe program interconverts various coordinate formats. It runs interactively - see example below.EXAMPLESThe 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 ALSOcoordconv - 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. |