Revision 104 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 14:09:46 2009 UTC (13 years, 3 months ago) by gilbertke
File length: 3100 byte(s)
Diff to previous 103 , to selected 48

full dynamic memory allocation of molecule

Revision 103 - (view) (annotate) - [select for diffs]
Modified Thu Feb 19 01:37:38 2009 UTC (13 years, 3 months ago) by gilbertke
File length: 3721 byte(s)
Diff to previous 90 , to selected 48

major rewrite - removing global data, adding electrostatics tag to read_sdf

Revision 90 - (view) (annotate) - [select for diffs]
Modified Fri Jan 16 21:55:34 2009 UTC (13 years, 4 months ago) by gilbertke
File length: 4109 byte(s)
Diff to previous 67 , to selected 48

code cleanup

Revision 67 - (view) (annotate) - [select for diffs]
Modified Fri Dec 5 14:18:02 2008 UTC (13 years, 5 months ago) by gilbertke
File length: 6510 byte(s)
Diff to previous 63 , to selected 48

added aromatic bonds in read_sdf removed TJO bailout

Revision 63 - (view) (annotate) - [select for diffs]
Modified Wed Dec 3 03:46:32 2008 UTC (13 years, 5 months ago) by gilbertke
File length: 6512 byte(s)
Diff to previous 58 , to selected 48

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
File length: 7269 byte(s)
Diff to previous 48

code merge 20081130

Revision 48 - (view) (annotate) - [selected]
Modified Thu Jul 31 16:34:52 2008 UTC (13 years, 9 months ago) by tjod
File length: 8974 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
File length: 8899 byte(s)
Diff to previous 25 , to selected 48

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 (13 years, 10 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/initiali.c
File length: 8899 byte(s)
Diff to previous 3 , to selected 48

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 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/initiali.c
File length: 8899 byte(s)
Diff to selected 48

test