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0b818201

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Commit 0b818201 authored 12 years ago by Gareth Tribello

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improved pdb parser and changed BACKBONE keyword to RESIDUES.

Also got rid of the stuff on beta sheet between chains as I wasn't
sure how to make it work

parent 11dfad22

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Changes 8

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regtest/rt-gt-1/plumed.dat 6 additions, 6 deletions

regtest/rt-gt-1/plumed.dat
src/ColvarAntibetaRMSD.cpp 38 additions, 37 deletions

src/ColvarAntibetaRMSD.cpp
src/ColvarParabetaRMSD.cpp 36 additions, 36 deletions

src/ColvarParabetaRMSD.cpp
src/MolInfo.cpp 14 additions, 5 deletions

src/MolInfo.cpp
src/MultiColvar.cpp 3 additions, 3 deletions

src/MultiColvar.cpp
src/MultiColvarSecondaryStructureRMSD.cpp 1 addition, 1 deletion

src/MultiColvarSecondaryStructureRMSD.cpp
src/PDB.cpp 11 additions, 10 deletions

src/PDB.cpp
src/PDB.h 2 additions, 2 deletions

src/PDB.h

with 111 additions and 100 deletions

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