Class JcampdxReader

java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.molxyz.MolReader
org.jmol.adapter.readers.more.JcampdxReader
All Implemented Interfaces:
GenericLineReader, JmolJDXMOLReader
public class JcampdxReader extends MolReader implements JmolJDXMOLReader
A preliminary reader for JCAMP-DX files having ##$MODELS= and ##$PEAKS= records Designed by Robert Lancashire and Bob Hanson specifications (by example here): ##$MODELS= acetophenone DSViewer 3D 0 17 17 0 0 0 0 0 0 0 0999 V2000 ... 17 14 1 0 0 0 M END 17 1 Energy: -1454.38826 Freq: 3199.35852 C -1.693100 0.007800 0.000000 -0.000980 0.000120 0.000000 ... -- All XML data should be line-oriented in the above fashion. Leading spaces will be ignored. -- Any number of segments can be present -- The first model is referred to as the "base" model -- The base model: -- will generally be of type MOL, but any known type is acceptable -- will be used to generate bonding for later models that have no bonding information -- will be the only model for NMR -- Additional models can represent vibrations (XYZ format) or MS fragmentation (MOL format, probably) ##$PEAKS= ... -- peak record must be a single line of information because Jmol will use line.trim() as a key to pass information to JSpecView.