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r381
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ConstraintsMaker.java 346 (12 years ago) by duarte: Doing more input error checks In ConstraintsMaker createConstraints won't throw Exception anymore, we only assery that ALL can't be used
PRMInfo.java 335 (12 years ago) by duarte: Now ConstraintsMaker works also for multi atom contact types (BB and SC) and crosses (either BB/SC or any cross to a single atom contact type) New file aapairsBounds.dat with values for aminoacid side chains distance lower and upper bounds taken from statistics of a set of pdb representatives New in AAinfo: aapairs2bounds and changed getUpperBoundDistance, getUpperBoundDistance to accomodate aapairs2bounds PRMInfo: now for amber "OXT" gets transformed into "O"
TinkerError.java 323 (12 years ago) by duarte: Moved tinker stuff to its own package
TinkerRunner.java 379 (11 years ago) by stehr: redesign of TinkerRunner: added 2 reconstruct methods, one which generates normal tinker output for a given number of models, and one fully automatic one which simply returns one pdb object; updated reconstruct.java to make use of the new TinkerRunner method; updated GraphAverager: now assigning edgetype and cutoff to consensus graph
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