Revision 125 - (view) (annotate) - [select for diffs]
Modified Thu Jun 18 18:38:50 2009 UTC (11 years, 8 months ago) by wdelano
File length: 111905 byte(s)
Diff to previous 124

added fn prototypes; eliminated more warnings

Revision 124 - (view) (annotate) - [select for diffs]
Modified Wed Jun 17 01:42:14 2009 UTC (11 years, 8 months ago) by gilbertke
File length: 111903 byte(s)
Diff to previous 116

updated code to remove compiler warnings

Revision 116 - (view) (annotate) - [select for diffs]
Modified Thu May 14 14:04:15 2009 UTC (11 years, 9 months ago) by gilbertke
File length: 111764 byte(s)
Diff to previous 114

added number of connections and total bond order to atom definition in preparation for AM1BCC code

Revision 114 - (view) (annotate) - [select for diffs]
Modified Wed Apr 29 19:07:31 2009 UTC (11 years, 10 months ago) by gilbertke
File length: 127033 byte(s)
Diff to previous 104

added code for amber energy functions

Revision 104 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 14:09:46 2009 UTC (12 years ago) by gilbertke
File length: 125666 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 ago) by gilbertke
File length: 125684 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, 1 month ago) by gilbertke
File length: 122675 byte(s)
Diff to previous 97

combine rings and srings to eliminate duplication

Revision 97 - (view) (annotate) - [select for diffs]
Modified Sun Jan 18 16:44:49 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 140380 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, 1 month ago) by gilbertke
File length: 140472 byte(s)
Diff to previous 75

code cleanup

Revision 75 - (view) (annotate) - [select for diffs]
Modified Mon Dec 15 18:03:29 2008 UTC (12 years, 2 months ago) by gilbertke
File length: 140533 byte(s)
Diff to previous 68

fixes in typeing to pass MMFF validation suite

Revision 68 - (view) (annotate) - [select for diffs]
Modified Wed Dec 10 15:37:34 2008 UTC (12 years, 3 months ago) by gilbertke
File length: 140446 byte(s)
Diff to previous 65

fixed typing errors - mmff test suite a to c

Revision 65 - (view) (annotate) - [select for diffs]
Modified Fri Dec 5 02:21:07 2008 UTC (12 years, 3 months ago) by gilbertke
File length: 140312 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 (12 years, 3 months ago) by gilbertke
File length: 140287 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 (12 years, 3 months ago) by gilbertke
File length: 140290 byte(s)
Diff to previous 27

updated read_sdf type_mmx and first pass at using best practices

Revision 27 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 19:10:25 2008 UTC (12 years, 8 months ago) by tjod
File length: 160547 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, 9 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/type_mmx.c
File length: 160547 byte(s)

test