Greg Landrum
5b5bb4b15c
add signed dihedral calculation. Add dihedral calculation to python interface
2012-03-11 05:21:09 +00:00
Greg Landrum
5f85129f22
initial support for clang
...
this is minor build-system variations and some code cleanup
the python wrapper still needs cleanup and
the sln stuff doesn't work at all under clang due to weirdness with boost::regex
2011-05-25 19:40:31 +00:00
Greg Landrum
b993f89afe
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
cb6cdb99b3
merge in a set of changes from Riccardo V. to install .h files as well;
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this needs more testing.
2010-09-04 14:07:22 +00:00
Greg Landrum
bfeac1c52d
fix and test sf.net issue2948402
2010-02-13 05:53:22 +00:00
Greg Landrum
9727cffa61
make python wrappers and tests optional
2010-01-22 11:22:58 +00:00
Greg Landrum
c346a41951
get the tests working on windows.
2010-01-19 06:34:58 +00:00
Greg Landrum
803b459289
merge in changes from trunk in preparation for moving this stuff onto the trunk
2009-10-25 05:51:56 +00:00
Greg Landrum
ad86cdde70
update test structure
2009-10-02 10:14:56 +00:00
Greg Landrum
2a117553b1
get geometry tests working on mac and include them in the default build
2009-10-02 10:12:46 +00:00
Greg Landrum
53485592ca
builds on windows with visual studio; need to pass back to linux now
2009-10-01 13:35:48 +00:00
Greg Landrum
6caabd787e
move these changes over to the windows side and try again there
2009-10-01 08:24:43 +00:00
Greg Landrum
76297b0fff
builds and passes tests on linux
2009-09-28 11:02:18 +00:00
Greg Landrum
f0b288cfed
big changes again (repeat the 979, 980 disaster on the correct branch)
2009-02-04 20:13:44 +00:00
Greg Landrum
8bf7a4c187
now all tests pass here as well
2009-02-03 05:26:10 +00:00
Greg Landrum
2580fbaaa2
this is probably a ways from done, but now at least we can run bjam under mingw without it immediately erroring out
2008-11-15 17:14:13 +00:00
Greg Landrum
89a34d1a39
get this building on Darwin; NOTE: this may not work on win or linux yet
2008-09-03 19:24:35 +00:00
Greg Landrum
0aa4cbbe10
fix sf.net bug 2071168
2008-08-24 09:24:44 +00:00
Greg Landrum
a8ea9cba40
Clean up includes so that this might build with the gcc 4.3 series.
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This still needs to be tested on win.
2008-08-05 19:48:21 +00:00
Greg Landrum
79b8a77f93
get rid of those irritating POSIX_C_SOURCE warnings
2008-07-08 06:59:59 +00:00
Greg Landrum
a3e6cb057e
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +00:00
Greg Landrum
ac5a7d72c7
these are no longer needed
2008-07-07 06:36:34 +00:00
Greg Landrum
029e08d6b4
merge in the changes from the 64 bit port branch r703:717
2008-06-11 05:01:17 +00:00
Greg Landrum
8424d36830
get things building on windows.
2008-04-08 18:24:56 +00:00
Greg Landrum
d3aea154ef
switch everything over to dynamic linking in order to try and solve
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the horrible cross-library exception handling mess on linux. This may well break things on windows, which
might want these things static. Regardless, even as it is, this should be considered experimental
2008-04-08 10:24:57 +00:00
Greg Landrum
26a4124ad9
remove files for old build system
2008-02-20 17:06:59 +00:00
Greg Landrum
2dd27c168d
small motion towards getting the boost.build stuff working on windows.
2008-02-06 05:39:56 +00:00
Greg Landrum
2b628bd27d
remove a compiler warning
2008-01-04 07:19:23 +00:00
Greg Landrum
430a83bd96
merge in the jamfiles from the bjam branch;
...
various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
2007-11-23 15:55:30 +00:00
Greg Landrum
47d47a49d3
remove vestiges of old windows build system
2007-07-31 17:09:53 +00:00
Greg Landrum
1bc6242411
we were not using this, and it would not compile on windows. This now compiles and tests ok.
...
those grapes were probably sour anyway.
2007-07-10 20:16:29 +00:00
Greg Landrum
d6453483e9
make PointND pickleable; this needs to be tested on windows still
2007-07-10 18:59:38 +00:00
Greg Landrum
08a7315c4e
Embedder: reformatting
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Geometry: fixes to PointND and its python wrapper.
2007-07-09 05:31:32 +00:00
Greg Landrum
76aa6c6e62
Another subshape optimization
2007-05-16 15:14:53 +00:00
Greg Landrum
9ace7dc0da
these functions are primarily useful for implementing Subshape, but moving them out of Python makes a HUGE difference in the runtime of subshape
2007-05-16 09:40:30 +00:00
Greg Landrum
8b3de2e02e
Fix and test sf.net bug 1719831 ( http://sourceforge.net/tracker/index.php?func=detail&aid=1719831&group_id=160139&atid=814650 )
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Cleanup similar issues in UniformGrid3D
MolOps.cpp: docs patch
2007-05-16 08:14:44 +00:00
Greg Landrum
c3dc1fd914
These are mostly documentation changes. Exceptions are noted below.
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Wrap/MolChemicalFeature.cpp: expose ClearCache() method.
RDCode.sln: fix a dependency
2007-04-24 04:24:22 +00:00
Greg Landrum
0a80d8a9a2
support operator&=, operator|=, operator+=, and operator-= on UniformGrid3D objects (python and C++)
2007-03-24 14:55:29 +00:00
Greg Landrum
516132ba07
getStorage was declared but never defined
2007-03-19 05:28:39 +00:00
Greg Landrum
8272de5b99
reformatting
2007-03-16 06:06:39 +00:00
Greg Landrum
112ee00b59
this should teach me to be more careful when checking code in first thing in the morning
2007-01-30 17:49:43 +00:00
Greg Landrum
0eef292f4a
clean up a minor typing problem
2007-01-30 06:05:45 +00:00
Greg Landrum
8c668ffc17
add a protrusion distance metric
2007-01-30 05:20:23 +00:00
Greg Landrum
f31ac073b5
add pickle support to the UniformGrid and DiscreteValueVect classes;
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This still needs to be checked on linux
2007-01-26 04:41:36 +00:00
Greg Landrum
7a12b1b497
make Points pickle-able
2007-01-24 04:44:35 +00:00
Greg Landrum
cf728dbc7c
primarily project file changes to make things work
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with python 2.5
Also includes a slackening of the tolerance for a distgeomhelpers test.
2007-01-15 20:30:01 +00:00
Santosh Putta
08f9575e96
Adding a new virtual base class Point. Point2D, POint3D and a new PointND class all inherit from this class
2006-10-19 23:23:16 +00:00
Santosh Putta
3c1591f252
Adding a new virtual base class Point. Point2D, POint3D and a new PointND class all inherit from this class
2006-10-19 23:22:59 +00:00
Greg Landrum
a890611a22
merge back in changes from ChemTransforms (r30:51);
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the makefile for linux is still missing (I have one, I just need to retrieve it)
but otherwise this is in pretty good shape.
err, I think so at least.
2006-09-15 16:44:38 +00:00
