Revision 27 - Directory Listing
Modified Tue Jul 8 19:10:25 2008 UTC (13 years, 10 months ago) by tjod
Copied from: trunk/smi23d/src/mengine revision 26

move mengine src to reflect new freemol directory structure

Revision 26 - Directory Listing
Modified Tue Jul 8 17:17:48 2008 UTC (13 years, 10 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

header files containg all the data from
mmff94.prm and mmxconst.prm

Revision 25 - Directory Listing
Modified Tue Jul 8 15:38:24 2008 UTC (13 years, 10 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

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 - Directory Listing
Modified Mon Jun 30 22:00:43 2008 UTC (13 years, 10 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

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 17 - Directory Listing
Modified Mon Jun 23 21:33:34 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

Change to popen3 to be able to capture stderr

Revision 16 - Directory Listing
Modified Mon Jun 23 21:29:26 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

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

Revision 15 - Directory Listing
Modified Thu Jun 19 00:26:16 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

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.

Revision 14 - Directory Listing
Modified Thu Jun 19 00:21:04 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

Sample python code showing how mengine can be called using popen2

Revision 13 - Directory Listing
Modified Thu Jun 19 00:20:24 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

Sample file for use with mengine and mengine.py

Revision 9 - Directory Listing
Modified Thu Jun 12 21:50:08 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

Was an old test

Revision 8 - Directory Listing
Modified Thu Jun 12 21:47:53 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

No need to store output file until a test suite is developed.

Revision 7 - Directory Listing
Modified Thu Jun 12 21:46:15 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

No need to store executables

Revision 6 - Directory Listing
Modified Thu Jun 12 21:12:19 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

Two mods to compile properly under mingw without
breaking linux compile.
Comments in source near /* TJO ... */
gmmx.c handle null-termination of file name string properly.
pcmod.h #include <stdio.h> to define FILE type.

Revision 3 - Directory Listing
Added Mon Jun 9 21:38:26 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine

test