Revision 25 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 15:38:24 2008 UTC (11 years, 4 months ago) by tjod
File length: 3442 byte(s)
Diff to previous 20

Incoporate the parameter files mmff94.prm and mmxconst.prm
into the mengine code by turning them into header files.
Each line becomes a string array element that is parsed in
place of lines in the .prm files.  The .prm files are no
longer needed, but are not deleted from the repository.

Revision 20 - (view) (annotate) - [select for diffs]
Modified Mon Jun 30 22:00:43 2008 UTC (11 years, 4 months ago) by tjod
File length: 3435 byte(s)
Diff to previous 16

Add -a switch to cause H atoms to be added, deleting existing ones.
With -a, mengine behaves as the original.
Formal charges are not always preserved, by the original or
the modified mengine with or without the -a switch.
It appears that negative charges are preserved (benzoic acid).
A positive charge on a N atom (an amine) is not preserved.
Charges are recognized in CHG records and in atom records.
Charges are output only in atom records.

Revision 16 - (view) (annotate) - [select for diffs]
Modified Mon Jun 23 21:29:26 2008 UTC (11 years, 4 months ago) by tjod
File length: 3312 byte(s)
Diff to previous 15

Add back the command line options -d -i -x for dipole moment, vibrational data and logp.  Have error.log directed to stdout.

Revision 15 - (view) (annotate) - [select for diffs]
Added Thu Jun 19 00:26:16 2008 UTC (11 years, 4 months ago) by tjod
File length: 2269 byte(s)

Create new main program, mengine.c to replace gmmx.c
simplifying command line parsing (none).
Make mengine read stdin (sdf) and write stdout (sdf) instead
of files.  Makefile reflects change from gmmx to mengine.