Class CrystalReader

java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.xtal.CrystalReader
All Implemented Interfaces:
GenericLineReader

public class CrystalReader extends AtomSetCollectionReader
A reader of OUT and OUTP files for CRYSTAL http://www.crystal.unito.it/
Version:
1.4 special model auxiliaryInfo include: primitiveToCrystal M3 transforming primitive lattice to conventional lattice mat4PrimitiveToCrystal M4 for use in transforming symmetry operations mat4CrystalToPrimitive M4 convenience inverse of mat4PrimitiveToCrystal fileSymmetryOperations List symmetry operators (primitive) Drawing primitive unitcell operations: ops = _M.fileSystemOperations DRAW SYMOP @{ops[2]} If using the conventional cell, you can use its operators, or you can limit yourself this primitive subset using: mp2c = _M.mat4PrimitiveToCrystal mc2p = _M.mat4CrystalToPrimitive DRAW SYMOP @{mc2p * ops[2] * mp2c} for a specific model in the set, use load "xxx.out" n as for all readers, where n is an integer > 0 for final optimized geometry use load "xxx.out" 0 (that is, "read the last model") as for all readers for conventional unit cell -- input coordinates only, use load "xxx.out" filter "conventional" to NOT load vibrations, use load "xxx.out" FILTER "novibrations" to load just the input deck exactly as indicated, use load "xxx.out" FILTER "input" now allows reading of frequencies and atomic values with conventional as long as this is not an optimization.
Author:
Pieremanuele Canepa, Room 104, FM Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom, pc229@kent.ac.uk, Bob Hanson hansonr@stolaf.edu