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root/freemol/trunk/src/mengine/src/mengine.c
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Revision 61 - (view) (annotate) - [select for diffs]
Modified Mon Dec 1 22:23:40 2008 UTC (10 years, 8 months ago) by wdelano
File length: 4919 byte(s)
Diff to previous 60 , to selected 27
minor
Revision 60 - (view) (annotate) - [select for diffs]
Modified Mon Dec 1 22:21:53 2008 UTC (10 years, 8 months ago) by wdelano
File length: 5133 byte(s)
Diff to previous 58 , to selected 27
minor change
Revision 58 - (view) (annotate) - [select for diffs]
Modified Mon Dec 1 06:44:59 2008 UTC (10 years, 8 months ago) by wdelano
File length: 5108 byte(s)
Diff to previous 48 , to selected 27
code merge 20081130
Revision 48 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 16:34:52 2008 UTC (11 years ago) by tjod
File length: 3519 byte(s)
Diff to previous 34 , to selected 27
Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

Revision 34 - (view) (annotate) - [select for diffs]
Modified Wed Jul 23 19:12:47 2008 UTC (11 years, 1 month ago) by tjod
File length: 3444 byte(s)
Diff to previous 27
remove include malloc.h for osx compatibility

Revision 27 - (view) (annotate) - [selected]
Modified Tue Jul 8 19:10:25 2008 UTC (11 years, 1 month ago) by tjod
File length: 3442 byte(s)
Diff to previous 25
move mengine src to reflect new freemol directory structure

Revision 25 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 15:38:24 2008 UTC (11 years, 1 month ago) by tjod
Original Path: trunk/smi23d/src/mengine/mengine.c
File length: 3442 byte(s)
Diff to previous 20 , to selected 27
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, 1 month ago) by tjod
Original Path: trunk/smi23d/src/mengine/mengine.c
File length: 3435 byte(s)
Diff to previous 16 , to selected 27
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, 2 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/mengine.c
File length: 3312 byte(s)
Diff to previous 15 , to selected 27
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, 2 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/mengine.c
File length: 2269 byte(s)
Diff to selected 27
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.

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