SHELX C/D/E: Difference between revisions

which would read the instructions from the file t and write the files xx.hkl (h,k,l,I,sig(I) in SHELX HKLF4 format for density modification by SHELXE), xx_fa.ins (cell, symmetry etc. for heavy atom location using SHELXD) and xx_fa.hkl (h,k,l,FA,sig(FA),alpha for both SHELXD and SHELXE). The starting phases for density modification are estimated as (heavy atom phase + alpha) in the simplified approach used by SHELXE, alpha is calculated by SHELXC from the anomalous and dispersive differences. For SAD alpha is 90º (I+ > I–) or 270º (I+ < I–), for SIR and RIP alpha is 0º or 180º and for SIRAS or MAD alpha may be anywhere in the range 0º to 360º.  

<p>The above command line could be used under UNIX or Windows; under UNIX the commands to run SHELXC, SHELXD and SHELXE and the instructions for SHELXC may also be combined into a single script file as shown in the following examples. In these scripts, the instructions start on the line after '<<EOF' and are terminated by 'EOF'. The instructions may be given in any order; CELL (unit-cell), SPAG (space group in PDB notation, spaces are ignored) and FIND (followed by the number of heavy atoms) must be given; the optional instructions SFAC, MIND, NTRY, SHEL, ESEL and DSUL, if present, are copied to the SHELXD input file. <br><br>

== MAD example ==

shelxc jia <<EOF<br>