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root/freemol/trunk/src/mengine/src/pcmod.h
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Revision 104 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 14:09:46 2009 UTC (12 years, 7 months ago) by gilbertke
File length: 1510 byte(s)
Diff to previous 103 , to selected 97
full dynamic memory allocation of molecule
Revision 103 - (view) (annotate) - [select for diffs]
Modified Thu Feb 19 01:37:38 2009 UTC (12 years, 8 months ago) by gilbertke
File length: 1492 byte(s)
Diff to previous 97
major rewrite - removing global data, adding electrostatics tag to read_sdf
Revision 97 - (view) (annotate) - [selected]
Modified Sun Jan 18 16:44:49 2009 UTC (12 years, 9 months ago) by gilbertke
File length: 3170 byte(s)
Diff to previous 90
cleanup and removal of amber and opls
Revision 90 - (view) (annotate) - [select for diffs]
Modified Fri Jan 16 21:55:34 2009 UTC (12 years, 9 months ago) by gilbertke
File length: 3419 byte(s)
Diff to previous 89 , to selected 97
code cleanup
Revision 89 - (view) (annotate) - [select for diffs]
Modified Thu Jan 15 14:13:58 2009 UTC (12 years, 9 months ago) by gilbertke
File length: 3558 byte(s)
Diff to previous 63 , to selected 97
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 (12 years, 10 months ago) by gilbertke
File length: 3526 byte(s)
Diff to previous 58 , to selected 97
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 (12 years, 10 months ago) by wdelano
File length: 3274 byte(s)
Diff to previous 48 , to selected 97
code merge 20081130
Revision 48 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 16:34:52 2008 UTC (13 years, 2 months ago) by tjod
File length: 6264 byte(s)
Diff to previous 27 , to selected 97
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, 3 months ago) by tjod
File length: 6189 byte(s)
Diff to previous 20 , to selected 97
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, 3 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/pcmod.h
File length: 6189 byte(s)
Diff to previous 6 , to selected 97
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, 4 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/pcmod.h
File length: 6161 byte(s)
Diff to previous 3 , to selected 97
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, 4 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/pcmod.h
File length: 6099 byte(s)
Diff to selected 97
test

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