menu.4a

来自「已经编译好的levoo程序」· 4A 代码 · 共 30 行

   R. Read existing cluster geometry
   1. Cluster has been started from atom =            1
      Species = Si
      Position = (   0.05194,   0.05194,   0.03418)
 
   N. Build all first neighbours around atom(s)
   H. Terminate a range of atoms with hydrogens
  mH. Move a range of H atoms along bonds
   5. Rename a range of atoms: change species
 --------- operations with multiple lists of atoms ------------
   T. Tag atoms (specify multiple lists): currently OFF
 ---------------------- shift ---------------------------------
   O. General shift of the cluster (new origin)
  Cm. Shift the cluster to the centre of mass
 ------------------------- final options ----------------------
  Rt. Rotate the WHOLE cluster about the X,Y,Z axes
  Mv. Move atom(s)
 -------------- g e n e r a l  s e t t i n g s ----------------
  XY. Produce <geom.xyz> file after every change for Xmol
  Hs. H atoms to be added to <geom.xyz> file: NO
  Co. Show lattice atomic positions
  Hd. Distance between an atom and H is:    1.00000000000000     
  Nd. Spherical belt width when finding nn is:   0.100000001490116     
   W. Write <geom.xyz> file for the current cluster
  Cc. Show current atomic positions in Cartesian
   S. Save geometry
   Q. Proceed/Quit
 
 ----------> Choose an appropriate option: