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r572
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ConstraintsMaker.java 540 (11 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
PRMInfo.java 539 (11 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)
TinkerError.java 492 (11 years ago) by duarte: Copied the aglappe-jung branch into trunk.
TinkerRunner.java 572 (11 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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