Revision 110 - (view) (annotate) - [select for diffs]
Modified Thu Mar 12 01:43:50 2009 UTC (11 years, 3 months ago) by gilbertke
File length: 20671 byte(s)
Diff to previous 109

further cleanup and localization of atom data

Revision 109 - (view) (annotate) - [select for diffs]
Modified Fri Mar 6 21:18:36 2009 UTC (11 years, 4 months ago) by wdelano
File length: 20780 byte(s)
Diff to previous 108

Revision 108 - (view) (annotate) - [select for diffs]
Modified Fri Mar 6 21:16:52 2009 UTC (11 years, 4 months ago) by wdelano
File length: 20778 byte(s)
Diff to previous 107

Revision 107 - (view) (annotate) - [select for diffs]
Modified Sun Feb 22 16:04:49 2009 UTC (11 years, 4 months ago) by gilbertke
File length: 20350 byte(s)
Diff to previous 104

fixed read_sdf to use tabulator for electrostatics keyword, added read of dielectric constant

Revision 104 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 14:09:46 2009 UTC (11 years, 4 months ago) by gilbertke
File length: 20052 byte(s)
Diff to previous 103

full dynamic memory allocation of molecule

Revision 103 - (view) (annotate) - [select for diffs]
Modified Thu Feb 19 01:37:38 2009 UTC (11 years, 4 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 (11 years, 5 months ago) by gilbertke
File length: 18880 byte(s)
Diff to previous 90

combine rings and srings to eliminate duplication

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Modified Fri Jan 16 21:55:34 2009 UTC (11 years, 5 months ago) by gilbertke
File length: 18838 byte(s)
Diff to previous 89

code cleanup

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Modified Thu Jan 15 14:13:58 2009 UTC (11 years, 5 months ago) by gilbertke
File length: 18635 byte(s)
Diff to previous 88

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 (11 years, 5 months ago) by wdelano
File length: 18877 byte(s)
Diff to previous 68

fixed spurious debug output

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Modified Wed Dec 10 15:37:34 2008 UTC (11 years, 6 months ago) by gilbertke
File length: 18807 byte(s)
Diff to previous 67

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 (11 years, 7 months ago) by gilbertke
File length: 18756 byte(s)
Diff to previous 65

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 (11 years, 7 months ago) by gilbertke
File length: 20857 byte(s)
Diff to previous 64

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 (11 years, 7 months ago) by gilbertke
File length: 20816 byte(s)
Diff to previous 63

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 (11 years, 7 months ago) by gilbertke
File length: 20793 byte(s)
Diff to previous 62

updated read_sdf type_mmx and first pass at using best practices

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Modified Tue Dec 2 07:28:56 2008 UTC (11 years, 7 months ago) by wdelano
File length: 13322 byte(s)
Diff to previous 58

fixed typos

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Modified Mon Dec 1 06:44:59 2008 UTC (11 years, 7 months ago) by wdelano
File length: 13323 byte(s)
Diff to previous 48

code merge 20081130

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Modified Thu Jul 31 16:34:52 2008 UTC (11 years, 11 months ago) by tjod
File length: 17096 byte(s)
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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 (11 years, 11 months ago) by tjod
File length: 17021 byte(s)
Diff to previous 27

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 (11 years, 11 months ago) by tjod
File length: 16985 byte(s)
Diff to previous 15

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 (12 years ago) by tjod
Original Path: trunk/smi23d/src/mengine/read_sdf.c
File length: 16985 byte(s)
Diff to previous 3

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 (12 years ago) by tjod
Original Path: trunk/smi23d/src/mengine/read_sdf.c
File length: 16878 byte(s)

test