Add Sample molecule variables and definitions

[GoogleCodeExporter]

The Sample molecule variables are needed for (mainly) insertion/deletion
operations.

Original issue reported on code.google.com by ywa...@gmail.com on 20 Dec 2007 at 1:47

[GoogleCodeExporter]

The definition and variables are added into a new header file, molevars.h.
The molecule related definitions and variables are moved from vars.h to the new
header file too.
We need to change the code to initialize the Sample molecule variables. We also 
need
to modify the code to take advantage of the Sample molecule.

Original comment by ywa...@gmail.com on 20 Dec 2007 at 1:50

• Changed state: Started

[GoogleCodeExporter]

Done.
The real arrays are initialized using the Samples as templates.

Original comment by ywa...@gmail.com on 21 Dec 2007 at 3:46

• Changed state: Fixed

[GoogleCodeExporter]

Added code for initializing Samples' isAngle_unique[] and isDih_unique arrays. 
Use
the information of the first molecule in each specie to populate the Samples' 
arrays.

Original comment by ywa...@gmail.com on 21 Dec 2007 at 10:28