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Improved MOLFILE
Allows to specify residues with chain id as letter, e.g. phi-A102 No letter implies first chain Fix #133
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- regtest/basic/rt66b/COLVAR.reference 24 additions, 0 deletionsregtest/basic/rt66b/COLVAR.reference
- regtest/basic/rt66b/Makefile 1 addition, 0 deletionsregtest/basic/rt66b/Makefile
- regtest/basic/rt66b/config 3 additions, 0 deletionsregtest/basic/rt66b/config
- regtest/basic/rt66b/plumed.dat 17 additions, 0 deletionsregtest/basic/rt66b/plumed.dat
- regtest/basic/rt66b/protrna.pdb 230 additions, 0 deletionsregtest/basic/rt66b/protrna.pdb
- regtest/basic/rt66b/traj.xyz 708 additions, 0 deletionsregtest/basic/rt66b/traj.xyz
- src/setup/MolInfo.cpp 7 additions, 5 deletionssrc/setup/MolInfo.cpp
- src/tools/MolDataClass.cpp 143 additions, 128 deletionssrc/tools/MolDataClass.cpp
- src/tools/PDB.cpp 18 additions, 0 deletionssrc/tools/PDB.cpp
- src/tools/PDB.h 6 additions, 0 deletionssrc/tools/PDB.h
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