Revision 110 - (view) (annotate) - [select for diffs]
Modified Thu Mar 12 01:43:50 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 24107 byte(s)
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further cleanup and localization of atom data

Revision 105 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 21:01:21 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 24029 byte(s)
Diff to previous 104

add job_contro.h

Revision 104 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 14:09:46 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 24111 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 (12 years, 1 month ago) by gilbertke
File length: 24129 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 (12 years, 2 months ago) by gilbertke
File length: 10547 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 (12 years, 2 months ago) by gilbertke
File length: 10584 byte(s)
Diff to previous 89

code cleanup

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Modified Thu Jan 15 14:13:58 2009 UTC (12 years, 2 months ago) by gilbertke
File length: 11695 byte(s)
Diff to previous 85

resolved problem in read_sdf, removed omp pragma in ehal

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Modified Mon Jan 12 15:05:44 2009 UTC (12 years, 3 months ago) by gilbertke
File length: 11131 byte(s)
Diff to previous 63

more cleanup and code removal

Revision 63 - (view) (annotate) - [select for diffs]
Modified Wed Dec 3 03:46:32 2008 UTC (12 years, 4 months ago) by gilbertke
File length: 17549 byte(s)
Diff to previous 58

updated read_sdf type_mmx and first pass at using best practices

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Modified Mon Dec 1 06:44:59 2008 UTC (12 years, 4 months ago) by wdelano
File length: 18317 byte(s)
Diff to previous 27

code merge 20081130

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Modified Tue Jul 8 19:10:25 2008 UTC (12 years, 9 months ago) by tjod
File length: 18103 byte(s)
Diff to previous 3

move mengine src to reflect new freemol directory structure

Revision 3 - (view) (annotate) - [select for diffs]
Added Mon Jun 9 21:38:26 2008 UTC (12 years, 10 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/pcm7.c
File length: 18103 byte(s)

test