Top level MMTF data container. More...

#include <structure_data.hpp>

Public Member Functions
	StructureData ()
	Construct object with default values set. More...

bool	hasConsistentData (bool verbose=false, uint32_t chain_name_max_length=4) const
	Check consistency of structural data. More...

std::string	print (std::string delim="\t")
	Read out the contents of mmtf::StructureData in a PDB-like fashion Columns are in order: ATOM/HETATM AtomId Element AtomName AltLoc GroupId GroupType InsCode ChainName x y z B-factor Occupancy Charge. More...

bool	operator== (StructureData const &c) const
	compare two StructureData classes More...

Data Fields
std::string	mmtfVersion

std::string	mmtfProducer

std::vector< float >	unitCell

std::string	spaceGroup

std::string	structureId

std::string	title

std::string	depositionDate

std::string	releaseDate

std::vector< std::vector< float > >	ncsOperatorList

std::vector< BioAssembly >	bioAssemblyList

std::vector< Entity >	entityList

std::vector< std::string >	experimentalMethods

float	resolution

float	rFree

float	rWork

int32_t	numBonds

int32_t	numAtoms

int32_t	numGroups

int32_t	numChains

int32_t	numModels

std::vector< GroupType >	groupList

std::vector< int32_t >	bondAtomList

std::vector< int8_t >	bondOrderList

std::vector< float >	xCoordList

std::vector< float >	yCoordList

std::vector< float >	zCoordList

std::vector< float >	bFactorList

std::vector< int32_t >	atomIdList

std::vector< char >	altLocList

std::vector< float >	occupancyList

std::vector< int32_t >	groupIdList

std::vector< int32_t >	groupTypeList

std::vector< int8_t >	secStructList

std::vector< char >	insCodeList

std::vector< int32_t >	sequenceIndexList

std::vector< std::string >	chainIdList

std::vector< std::string >	chainNameList

std::vector< int32_t >	groupsPerChain

std::vector< int32_t >	chainsPerModel

Detailed Description

Top level MMTF data container.

Default values (mmtf::isDefaultValue, mmtf::setDefaultValue) are set in constructor and can be used to check if value was never set (only relevant for optional values):

default for vectors and strings: empty
default for numeric types (incl. char): max. value of that type
default for numXX = 0

https://github.com/rcsb/mmtf/blob/HEAD/spec.md#fields

Constructor & Destructor Documentation

mmtf::StructureData::StructureData ( )

inline

Construct object with default values set.

Member Function Documentation

bool mmtf::StructureData::hasConsistentData	(	bool	verbose = `false`,
		uint32_t	chain_name_max_length = `4`
	)		const

inline

Check consistency of structural data.

Parameters

verbose	Print first error encountered (if any)
chain_name_max_length	Max allowed chain name length

Returns: True if all required fields are set and vector sizes and indices are consistent.

bool mmtf::StructureData::operator== ( StructureData const & c ) const

inline

compare two StructureData classes

Parameters

c	what to compare to

std::string mmtf::StructureData::print ( std::string delim = "\t" )

inline

Read out the contents of mmtf::StructureData in a PDB-like fashion Columns are in order: ATOM/HETATM AtomId Element AtomName AltLoc GroupId GroupType InsCode ChainName x y z B-factor Occupancy Charge.

Parameters

delim what to split columns with

Field Documentation

std::vector<char> mmtf::StructureData::altLocList

std::vector<int32_t> mmtf::StructureData::atomIdList

std::vector<float> mmtf::StructureData::bFactorList

std::vector<BioAssembly> mmtf::StructureData::bioAssemblyList

std::vector<int32_t> mmtf::StructureData::bondAtomList

std::vector<int8_t> mmtf::StructureData::bondOrderList

std::vector<std::string> mmtf::StructureData::chainIdList

std::vector<std::string> mmtf::StructureData::chainNameList

std::vector<int32_t> mmtf::StructureData::chainsPerModel

std::string mmtf::StructureData::depositionDate

std::vector<Entity> mmtf::StructureData::entityList

std::vector<std::string> mmtf::StructureData::experimentalMethods

std::vector<int32_t> mmtf::StructureData::groupIdList

std::vector<GroupType> mmtf::StructureData::groupList

std::vector<int32_t> mmtf::StructureData::groupsPerChain

std::vector<int32_t> mmtf::StructureData::groupTypeList

std::vector<char> mmtf::StructureData::insCodeList

std::string mmtf::StructureData::mmtfProducer

std::string mmtf::StructureData::mmtfVersion

std::vector<std::vector<float> > mmtf::StructureData::ncsOperatorList

int32_t mmtf::StructureData::numAtoms

int32_t mmtf::StructureData::numBonds

int32_t mmtf::StructureData::numChains

int32_t mmtf::StructureData::numGroups

int32_t mmtf::StructureData::numModels

std::vector<float> mmtf::StructureData::occupancyList

std::string mmtf::StructureData::releaseDate

float mmtf::StructureData::resolution

float mmtf::StructureData::rFree

float mmtf::StructureData::rWork

std::vector<int8_t> mmtf::StructureData::secStructList

std::vector<int32_t> mmtf::StructureData::sequenceIndexList

std::string mmtf::StructureData::spaceGroup

std::string mmtf::StructureData::structureId

std::string mmtf::StructureData::title

std::vector<float> mmtf::StructureData::unitCell

std::vector<float> mmtf::StructureData::xCoordList

std::vector<float> mmtf::StructureData::yCoordList

std::vector<float> mmtf::StructureData::zCoordList

The documentation for this struct was generated from the following file:

/builddir/build/BUILD/mmtf-cpp-1.0.0/include/mmtf/structure_data.hpp

Public Member Functions

Data Fields

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Field Documentation