ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
Links to HEAD: (view) (annotate)
Sticky Revision:
(Current path doesn't exist after revision 26)
Sort logs by:
Revision 20 - (view) (annotate) - [select for diffs]
Modified Mon Jun 30 22:00:43 2008 UTC (13 years, 10 months ago) by tjod
File length: 6189 byte(s)
Diff to previous 6
Add -a switch to cause H atoms to be added, deleting existing ones.
With -a, mengine behaves as the original.
Formal charges are not always preserved, by the original or
the modified mengine with or without the -a switch.
It appears that negative charges are preserved (benzoic acid).
A positive charge on a N atom (an amine) is not preserved.
Charges are recognized in CHG records and in atom records.
Charges are output only in atom records.

Revision 6 - (view) (annotate) - [select for diffs]
Modified Thu Jun 12 21:12:19 2008 UTC (13 years, 11 months ago) by tjod
File length: 6161 byte(s)
Diff to previous 3
Two mods to compile properly under mingw without
breaking linux compile.
Comments in source near /* TJO ... */
gmmx.c handle null-termination of file name string properly.
pcmod.h #include <stdio.h> to define FILE type.

Revision 3 - (view) (annotate) - [select for diffs]
Added Mon Jun 9 21:38:26 2008 UTC (13 years, 11 months ago) by tjod
File length: 6099 byte(s)

This form allows you to request diffs between any two revisions of this file. For each of the two "sides" of the diff, enter a numeric revision.

  Diffs between and
  Type of Diff should be a