Add molecular information at the start of of the trajectory file

[GoogleCodeExporter]

So, the post-process of the file can be independent with other information.

The post-processing programs also need to be changed to accommodate the
change. 

Original issue reported on code.google.com by ywa...@gmail.com on 30 Jan 2008 at 7:54

[GoogleCodeExporter]

The trajectory() now outputs the information of nmole, natom, nspecie, and 
natom,
nmole, atomname, atomweight for each species.

The trj2xyz.c also has been modified to take the new trj.mspms as the input and
output the xyz format file. However, the program now create a duplicate frame 
at the
end of the xyz file. This needs more investigation.

Original comment by ywa...@gmail.com on 30 Jan 2008 at 10:15

• Changed state: Started

[GoogleCodeExporter]

Other post-processing programs, trjparser, histgram, etc., also need to be 
modified.

Original comment by ywa...@gmail.com on 30 Jan 2008 at 11:02