org.jmol.adapter.readers.xtal
Date: 2019-10-22

# Package org.jmol.adapter.readers.xtal

- Class Summary
  Class | Description
  --- | ---
  AbinitReader |
  AimsReader | FHI-aims (http://www.fhi-berlin.mpg.de/aims) geometry.in file format samples of relevant lines in geometry.in file are included as comments below modified (May 1, 2011, hansonr@stolaf.edu) to account for atom/atom_frac lines and to bring it into compliance with other load options (such as overriding file-based symmetry or unit cell parameters).
  BilbaoReader | Bilbao Crystallographic Database file reader see, for example, http://www.cryst.ehu.es/cryst/compstru.html Comparison of Crystal Structures with the same Symmetry Note that this reader scrapes HTML.
  CastepReader | CASTEP (http://www.castep.org) .cell file format relevant section of .cell file are included as comments below preliminary .castep, .phonon frequency reader -- hansonr@stolaf.edu 9/2011 -- Many thanks to Keith Refson for his assistance with this implementation -- atom's mass is encoded as bfactor -- FILTER options include "q=n" where n is an integer "q={1/4 1/4 0}" "q=ALL" -- for non-simple fractions, you must use the exact form of the wavevector description: -- load "xxx.phonon" FILTER "q=(-0.083333 0.083333 0.500000) -- for simple fractions, you can also just specify SUPERCELL {a b c} where the number of cells matches a given wavevector -- SUPERCELL {4 4 1}, for example note: following was never implemented? -- following this with ".1" ".2" etc.
  CgdReader | A reader for TOPOS systre file Crystal Graph Data format.
  CrystalReader | A reader of OUT and OUTP files for CRYSTAL http://www.crystal.unito.it/
  DmolReader |
  EspressoReader |
  GulpReader | Problems identified (Bob Hanson) -- -- Coordinates for the asymmetric unit are conventional.
  JanaReader | A reader for Jana M50+M40 file pairs.
  MagresReader |
  ShelxReader | A reader for SHELX output (RES) files.
  SiestaReader | SIESTA http://www.icmab.es/siesta/
  VaspChgcarReader | http://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html very simple reader of just the header information.
  VaspOutcarReader | http://cms.mpi.univie.ac.at/vasp/
  VaspPoscarReader | adjusted for AFLOW options - adding element names, environment radius on atom line http://cms.mpi.univie.ac.at/vasp/
  Wien2kReader | A reader for Wein2k DFT files.
  XcrysdenReader |