COMPAR (CCP4: Unsupported Program)

NAME

compar - comparison of coordinates.

SYNOPSIS

compar XYZIN1 foo_in1.pdb XYZIN2 foo_in2.pdb [ XYZIN3 foo_in3.pdb ] RMSTAB foo_out.rms
[Input cards]

DESCRIPTION

Mini prog to compar 2 or 3 sets of atomic coordinates.

INPUT AND OUTPUT FILES

Input

2 or 3 coordinate files in PDB format assigned to XYZIN1, XYZIN2, [ XYZIN3 ].

Output

A file assigned to RMSTAB which can be used for SQUID. This file lists, for each residue, the rms difference in coordinates and in B-factor for main chain atoms and for side chain atoms.

INPUT

Input is not keyworded. The following 3 lines of input are expected:
  1. <title>
  2. <Nsets> - number of coordinate files for comparison (2 or 3).
  3. <Del(xyz)> <DEl(b) > - coordinates are monitored if Del(xyz) or DEl(b) are greater than these values.
For example: 

    Comparison before and after refinement.
    2
    3.0 20.0

EXAMPLES

Unix example script found in $CEXAM/unix/runnable/

  • compar.exam