 ../
|
ConstraintsMaker.java
|
346
(13 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
(13 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
(13 years ago)
by duarte:
Moved tinker stuff to its own package
|
|
TinkerRunner.java
|
343
(13 years ago)
by stehr:
fixed bug when running distgeom, now waiting for process to exit before checking exit status
|
