pointGroup.py

usage: pointGroup.py [-h] [-o OUTFILE]
                     [-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
                     [-t TOLERANCE] [-a ROTATION_TOLERANCE] [-n MAX_N] [-v]
                     [-b]
                     [input file [input file ...]]

print point group

positional arguments:
  input file            a coordinate file

optional arguments:
  -h, --help            show this help message and exit
  -o OUTFILE, --output OUTFILE
                        output destination
                        Default: stdout
  -if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}
                        file format of input - xyz is assumed if input is stdin
  -t TOLERANCE, --tolerance TOLERANCE
                        tolerance for determining if a symmetry element is valid
                        for the input structure(s)
                        Default: 0.1
  -a ROTATION_TOLERANCE, --axis-tolerance ROTATION_TOLERANCE
                        tolerance for determining if two axes are coincident or orthogonal
                        Default: 0.01
  -n MAX_N, --max-n MAX_N
                        max. order for proper rotation axes (improper rotations can be 2x this)
                        Default: 6
  -v, --verbose         print all symmetry elements
  -b, --bild            print Chimera(X) bild file to display various symmetry elements