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r333
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TinkerError.java 323 (12 years ago) by duarte: Moved tinker stuff to its own package
TinkerRunner.java 323 (12 years ago) by duarte: Moved tinker stuff to its own package
PRMInfo.java 328 (12 years ago) by duarte: First commit of ConstraintsMaker (and PRMInfo needed for it) Does correct atom serial mapping when using amber prm files, except for some atoms of ASP, ARG, GLU, PHE, TYR (where there are some nomenclature differences between amber and pdb) Does not work yet with multi atom contact types, should work fine for all single atom contact types and for crossed single atom contact types The pdb/xyz atom mapping using coordinates (as in python) is commented out because it doesn't work due to rounding differences between java and fortran Thus the PRMInfo class was needed, at the moment can read only amber prm files Some new methods and better javadoc in Pdb. Some new methods in AAinfo
ConstraintsMaker.java 333 (12 years ago) by duarte: Now does correct atom mapping for any atom of any residue ONLY for amber prm files createConstraints does not work yet with multi atom contact types Got rid of all the commented out mapAtoms code + some refactoring
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