New cholesterol.pdb
Added cholesterol
More samples added
Fixes for visualizer for amira
work on visualizer
Shape file output format adjusted
Added a few samples
got rid of sample PDB files. Others will be added later in samples directory
renamed forcer, modified factorial, fixed makefile
Removed some unnecessary C functions from the SHT code
Added more friendly progress comments
Spherical harmonic tranformations are fully integrated and working
Added evaluation stuff
Adding visualization parts
Fixed linking specification issues
touch up changes
Major progress towards inclusion of spherical harmonic transform capability - still having some build issues...
Now prints out a .xyz file of the reference configuration
Fixes to gridbuilder. Now gives proper sigma, s, and epsilon values
a few bug fixes
Fixed the grid builder rotation problems
Now calculates energies and builds the grid files. There are still bugs, but it compiles and runs...
Fixed XCode auto-indent to match XEmacs
Built principle axis determination and molecule rotation into calcRefCoords in RigidBody.cpp
GridBuilder updates grid vectors
Added GridBuilder.cpp and .hpp. Doesn't calculate energies yet...
Cleaned up unused variables. Added findMaxExtent to RigidBody.cpp
Added a bandwidth command-line option
bug fix on vdw files
fixed a subdirs bug
configure isn't really necessary
Major changes for rigidbodies
Fixes
Migrated vdw files from OOPSE
fixing for a separate existence
forcer was a binary
Initial import of SHAPES code