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: 20052 byte(s)
Diff to previous 103

full dynamic memory allocation of molecule

Revision 103 - (view) (annotate) - [selected]
Modified Thu Feb 19 01:37:38 2009 UTC (13 years, 3 months ago) by gilbertke
File length: 20064 byte(s)
Diff to previous 102

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

Revision 102 - (view) (annotate) - [select for diffs]
Modified Tue Jan 20 18:02:33 2009 UTC (13 years, 4 months ago) by gilbertke
File length: 18880 byte(s)
Diff to previous 90 , to selected 103

combine rings and srings to eliminate duplication

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: 18838 byte(s)
Diff to previous 89 , to selected 103

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
File length: 18635 byte(s)
Diff to previous 88 , to selected 103

resolved problem in read_sdf, removed omp pragma in ehal

Revision 88 - (view) (annotate) - [select for diffs]
Modified Thu Jan 15 02:54:42 2009 UTC (13 years, 4 months ago) by wdelano
File length: 18877 byte(s)
Diff to previous 68 , to selected 103

fixed spurious debug output

Revision 68 - (view) (annotate) - [select for diffs]
Modified Wed Dec 10 15:37:34 2008 UTC (13 years, 5 months ago) by gilbertke
File length: 18807 byte(s)
Diff to previous 67 , to selected 103

fixed typing errors - mmff test suite a to c

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: 18756 byte(s)
Diff to previous 65 , to selected 103

added aromatic bonds in read_sdf removed TJO bailout

Revision 65 - (view) (annotate) - [select for diffs]
Modified Fri Dec 5 02:21:07 2008 UTC (13 years, 5 months ago) by gilbertke
File length: 20857 byte(s)
Diff to previous 64 , to selected 103

added call to type in rd_sdf, fixed problem in type_mmx

Revision 64 - (view) (annotate) - [select for diffs]
Modified Thu Dec 4 02:03:23 2008 UTC (13 years, 5 months ago) by gilbertke
File length: 20816 byte(s)
Diff to previous 63 , to selected 103

fixed bug in routine to recognize delocalized bonds in kbond.c

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: 20793 byte(s)
Diff to previous 62 , to selected 103

updated read_sdf type_mmx and first pass at using best practices

Revision 62 - (view) (annotate) - [select for diffs]
Modified Tue Dec 2 07:28:56 2008 UTC (13 years, 5 months ago) by wdelano
File length: 13322 byte(s)
Diff to previous 58 , to selected 103

fixed typos

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: 13323 byte(s)
Diff to previous 48 , to selected 103

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
File length: 17096 byte(s)
Diff to previous 31 , to selected 103

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

Revision 31 - (view) (annotate) - [select for diffs]
Modified Fri Jul 18 18:47:27 2008 UTC (13 years, 10 months ago) by tjod
File length: 17021 byte(s)
Diff to previous 27 , to selected 103

When aromatic bonds are encountered generate error on stderr and do not output sdf file.

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: 16985 byte(s)
Diff to previous 15 , to selected 103

move mengine src to reflect new freemol directory structure

Revision 15 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 00:26:16 2008 UTC (13 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/read_sdf.c
File length: 16985 byte(s)
Diff to previous 3 , to selected 103

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 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/read_sdf.c
File length: 16878 byte(s)
Diff to selected 103

test