The physicochemical properties in FEATURE are atom centric. They are derived from an atom and the associated higher level strutures of the atom. Data about an atom parsed from the PDB and DSSP files are stored in the SAtom data structure. Information about the atom that are derived from the PDB file and the DSSP file are stored in the SAtomProperties data structure. This information is converted into an array via the CPropertiesArray data structure. In order to enumerate the properties, the PropertyConstants.h and PropertyLists.h/cc files are maintained. CPropertiesArray represents one shell of a microenvironment. Each shell is updated with a new SAtomProperties to create an aggregate description of the environment. Properties are scaled using fix point precision. The divider value is stored in PropertyList.cc
Parsing files start at:
CProtein.h CProtein.cc
Atom data from parsed files are stored in:
SAtom.h SAtom.cc
Physicochemical properties are derived from SAtom and stored in:
SAtomProperties.h SAtomProperties.cc SAtomProperties::CalculateAtomProperties(SAtom *atom)
The property structure is converted into an array and aggregated in:
CPropertiesArray.h CPropertiesArray.cc CPropertiesArray::UpdatePropertyArray(SAtomProperties *atomProps)
The properties are enumerated in:
PropertyConstants.h PropertyLists.h PropertyLists.cc PropertyList::entries PropertyList::size
An aggregation of multiple PropertiesArray to create an environment is provided in:
EnvironmentList.h EnvironmentList.cc