org.jmol.adapter.readers.more
Class CubeReader
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 JVXL and JVXL+ file format
int atomCount
boolean isAngstroms
boolean negativeAtomCount
final float[] origin
final int[] voxelCounts
final float[][] voxelVectors
void readAtomCountAndOrigin()
void readAtoms()
void readExtraLine()
void readTitleLines()
void readVoxelVector(int voxelVectorIndex)
void readVoxelVectors()