Лаборатория изучения механизмов органических реакций

symmetry

Authors: S. Pachkovsky, G. Salnikov

Usage: symmetry [option value ...] [filename]

Valid options are:
  -verbose      (  0) Determines verbosity level
                      All values above 0 are intended for debugging purposes
  -maxaxisorder ( 20) Maximum order of rotation axis to look for
  -maxoptcycles (200) Maximum allowed number of cycles in symmetry element optimization
  --                  Terminates option processing
Defaults should be Ok for these:
  -same         (   0.001) Atoms are colliding if distance falls below this value
  -primary      (    0.05) Initial loose criterion for atom equivalence
  -final        (  0.0001) Final criterion for atom equivalence
  -maxoptstep   (     0.5) Largest step allowed in symmetry element optimization
  -minoptstep   (   1e-07) Termination criterion in symmetry element optimization
  -gradstep     (   1e-07) Finite step used in numeric gradient evaluation
  -minchange    (   1e-10) Minimum allowed change in target function
  -minchgcycles (       5) Number of minchange cycles before optimization stops
  -maxuniq                 Reorient molecule preferring more unique atoms
  -minuniq      (default)  Reorient molecule preferring less unique atoms
  -symmplane      (all)    Symmetrize atoms according to this plane number only
  -symmaxis       (all)    Symmetrize atoms according to this axis number only
  -symmimproper   (all)    Symmetrize atoms according to this improper axis number only
  -symmcenter     (all)    Symmetrize atoms according to this inversion center number only
  -na                      Prefer non-abelian symmetry elements for reorientation
  -minaxis                 Prefer lower order axes for reorientation
                           (use together with -na for tetrahedral groups)

Input is expected in the following format:
number_of_atoms
AtomicNumber X Y Z
...

Note that only primitive rotations will be reported