 ../
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TinkerError.java
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492
(12 years ago)
by duarte:
Copied the aglappe-jung branch into trunk.
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PRMInfo.java
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539
(12 years ago)
by stehr:
some refactoring in TinkerRunner and related classes (moved forceConstant parameter from constructor to reconstruct method; made force field file type an enum)
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ConstraintsMaker.java
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540
(12 years ago)
by duarte:
Fixed mega-nasty bug: after introducing the PRMType enum, there was still one instance of the "type" variable being compared to a String in getCorrectedPdbAtomName method
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TinkerRunner.java
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572
(12 years ago)
by duarte:
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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