Class CubeReader

java.lang.Object
org.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.simple.CubeReader
All Implemented Interfaces:
GenericLineReader

public class CubeReader extends AtomSetCollectionReader
Gaussian cube file format http://www.cup.uni-muenchen.de/oc/zipse/lv18099/orb_MOLDEN.html this is good because it is source code http://ftp.ccl.net/cca/software/SOURCES/C/scarecrow/gcube2plt.c http://www.nersc.gov/nusers/resources/software/apps/chemistry/gaussian/g98/00000430.htm distances are in Bohrs because we are reading Gaussian cube OUTPUT files not Gaussian cube INPUT files. Miguel 2005 07 17 a negative atom count means that it is molecular orbital (MO) data with MO data, the extra line contains the number of orbitals and the orbital number these orbitals are interspersed -- all orbital values are given together for each coordinate point. also used for older JVXL and JVXL+ file format