Revision 93 - (view) (annotate) - [select for diffs]
Modified Sat Jan 17 23:24:55 2009 UTC (13 years, 4 months ago) by wdelano
File length: 3419 byte(s)
Diff to previous 90

branch created

Revision 90 - (view) (annotate) - [select for diffs]
Modified Fri Jan 16 21:55:34 2009 UTC (13 years, 4 months ago) by gilbertke
Original Path: trunk/src/mengine/src/pcmod.h
File length: 3419 byte(s)
Diff to previous 89

code cleanup

Revision 89 - (view) (annotate) - [select for diffs]
Modified Thu Jan 15 14:13:58 2009 UTC (13 years, 4 months ago) by gilbertke
Original Path: trunk/src/mengine/src/pcmod.h
File length: 3558 byte(s)
Diff to previous 63

resolved problem in read_sdf, removed omp pragma in ehal

Revision 63 - (view) (annotate) - [select for diffs]
Modified Wed Dec 3 03:46:32 2008 UTC (13 years, 5 months ago) by gilbertke
Original Path: trunk/src/mengine/src/pcmod.h
File length: 3526 byte(s)
Diff to previous 58

updated read_sdf type_mmx and first pass at using best practices

Revision 58 - (view) (annotate) - [select for diffs]
Modified Mon Dec 1 06:44:59 2008 UTC (13 years, 5 months ago) by wdelano
Original Path: trunk/src/mengine/src/pcmod.h
File length: 3274 byte(s)
Diff to previous 48

code merge 20081130

Revision 48 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 16:34:52 2008 UTC (13 years, 9 months ago) by tjod
Original Path: trunk/src/mengine/src/pcmod.h
File length: 6264 byte(s)
Diff to previous 27

Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

Revision 27 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 19:10:25 2008 UTC (13 years, 10 months ago) by tjod
Original Path: trunk/src/mengine/src/pcmod.h
File length: 6189 byte(s)
Diff to previous 20

move mengine src to reflect new freemol directory structure

Revision 20 - (view) (annotate) - [select for diffs]
Modified Mon Jun 30 22:00:43 2008 UTC (13 years, 10 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/pcmod.h
File length: 6189 byte(s)
Diff to previous 6

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 6 - (view) (annotate) - [select for diffs]
Modified Thu Jun 12 21:12:19 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/pcmod.h
File length: 6161 byte(s)
Diff to previous 3

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 - (view) (annotate) - [select for diffs]
Added Mon Jun 9 21:38:26 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/pcmod.h
File length: 6099 byte(s)

test