blExtractZonePDBAsCopy() was core dumping if there was an exact match to the first residue in the file. 'prev' wasn't being set correctly to NULL.
The main features of this release are improved PDBML format support (particularly SEQRES equivalent support), support for defining atom types and future support for secondary structure. There are also some small bug fixes and general enhancements:
- Update unit tests for pdb->atomType to pdb->atomInfo change.
Improved MAKERESID macro
- Added '.' to MAKERESID()
- pdb.h added PDBEXTRASPTR() and RESIDMATCH()
- Added atomtype.c Added BuildConect.c/blIsConected()
hbond.c - Added blSetMaxProteinHBondDADistance(), blListAllHBonds() hbond.h - Added HBLIST
Added some comments to pdb.h about structure size
Renamed blDistPtVect() to blDistPtLine() and added deprecation
Added PDB.secstr field
Fixed return value when run without XML_SUPPORT. This didn't give any error message on Linux, but did on Mac
Added output of pdbml-formatted SEQRES records.
Added part distribution information
Split ParseHeaderPDBML() into smaller functions.
This release contains significant changes to support reading headers from the WHOLEPDB structure, proper support for CONECT records (including regenerating them, dealing with deleted/inserted atoms, etc), proper MASTER and TER record support, and much improved PDBML support. In addition there are a number of bug fixes and new general purpose routines including a general purpose set of hash/dictionary functions.
V3.2 adds new functions:
- blEigen() / eigen()
- blCalculateCovarianceMatrix() / CalculateCovarianceMatrix()
- blCalculateBestFitLine() / CalculateBestFitLine()
- blFindCentroid() / FindCentroid()
- blExtractZoneSpecPDBAsCopy() / ExtractZoneSpecPDB()
(Note that the deprecated function names have also been provied)
An option has also been added for compiling code that uses BiopLib that prevents it reading the contents of deprecated.h thus providing warnings about use of deprecated functions at compile time (-D NODEPRECATION on the compile line)
This is largely a cosmetic release which automates the generation of overview documentation from formatted comments in the source code. Some minor changes to where the documentation goes as well.