# Package org.jmol.adapter.readers.xtal

package org.jmol.adapter.readers.xtal

Classes
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.
CmdfReader
A reader for CrystalMaker CMDF binary/text files.
CrystalReader
A reader of OUT and OUTP files for CRYSTAL http://www.crystal.unito.it/
DmolReader
EspressoReader
FSGOutputReader
A reader for JSON output from the FINDSPINGROUP program.
GulpReader
Problems identified (Bob Hanson) -- -- Coordinates for the asymmetric unit are conventional.
JanaReader
A reader for Jana M50+M40 file pairs.
MagresReader
OptimadeReader
A (preliminary) reader for OPTIMADE resources.
PWmatReader
crude PWmat atom.config reader http://pwmatus.com/manual
ShelxReader
A reader for SHELX output (RES) files.
SiestaReader
BH note: this reader was never set up to read Z-matrix structures such as benzenev4.1.fdf 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