 ../
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TinkerError.java
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323
(17 years ago)
by duarte:
Moved tinker stuff to its own package
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PRMInfo.java
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335
(17 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"
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ConstraintsMaker.java
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346
(17 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
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TinkerRunner.java
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347
(17 years ago)
by duarte:
Writing report to file instead of standard output
Catching unknown errors in runDistgeom (all other non-zero exit values)
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