Commit | Date | |
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[r8741]
by
bugman
Massive speed up of the bond_vectors() method. The algorithm used was very, very poorly designed. Now when setting the profile flag to 1 gives the 11168736 function calls (10986641 primitive calls) in 76.750 CPU seconds ncalls tottime percall cumtime percall filename:lineno(function) All other function call info lines have been removed. After the changes: 2586419 function calls (2579305 primitive calls) in 21.370 CPU seconds ncalls tottime percall cumtime percall filename:lineno(function) The difference is that the selection object is no longer used, as it is completely unnecessary. |
2009-02-05 13:41:36 | Tree |
2009-02-05 10:43:43 | Tree | |
2009-02-05 10:30:37 | Tree | |
2009-02-05 09:22:35 | Tree | |
2009-02-05 09:22:02 | Tree | |
2009-02-05 09:18:17 | Tree | |
[r8735]
by
bugman
Modified test_read_pdb_internal1() to catch a molecule name identification bug. The test_read_pdb_scientific1() was similarly modified, but there is no bug in the Scientific python |
2009-02-05 09:00:21 | Tree |
[r8734]
by
bugman
Fix for the test_read_pdb_complex_scientific() system test. Retarded Scientific python splitting a perfectly good molecule into 2 when it can't recognise a |
2009-02-04 16:32:36 | Tree |
[r8733]
by
semor
Fixed an import (as well as a few comments). This however introduces an error concerning the 'chi2' being undefined in the C module for |
2009-02-04 16:26:10 | Tree |
2009-02-04 16:24:47 | Tree |