[ViewVC] Log of: owl/trunk/computeEnergies.java

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Revision 573 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 15:56:24 2008 UTC (16 years, 6 months ago) by duarte
File length: 6520 byte(s)
Diff to previous 572

Fixed script: was exiting after computing native energy!

Revision 572 - (view) (annotate) - [select for diffs]
Added Fri Mar 28 15:43:07 2008 UTC (16 years, 6 months ago) by duarte
File length: 6535 byte(s)

New feature in TinkerRunner: now it can run "analyze" and "minimize" programs from the tinker package
Fixed some bugs and improved TinkerRunner: 
- flushing instead of closing the log PrintWriter when throwing TinkerError exception. Before it would close and nothing more would get logged after the first error.
- now writing command line to log
- now flusing at the end of each runXXX() method
New script computeEnergies for calculating energies of a set of decoys using tinker.

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