Top level MMTF data container.
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#include <structure_data.hpp>
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
◆ StructureData() [1/2]
| mmtf::StructureData::StructureData |
( |
| ) |
|
|
inline |
Construct object with default values set.
◆ StructureData() [2/2]
| mmtf::StructureData::StructureData |
( |
const StructureData & | obj | ) |
|
|
inline |
Overload for copy constructor.
◆ hasConsistentData()
| 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.
◆ operator!=()
| bool mmtf::StructureData::operator!= |
( |
const StructureData & | c | ) |
const |
|
inline |
◆ operator=()
Overload for assignment operator.
◆ operator==()
| bool mmtf::StructureData::operator== |
( |
const StructureData & | c | ) |
const |
|
inline |
◆ print()
| std::string mmtf::StructureData::print |
( |
std::string | delim = "\t" | ) |
const |
|
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 |
◆ altLocList
| std::vector<char> mmtf::StructureData::altLocList |
◆ atomIdList
| std::vector<int32_t> mmtf::StructureData::atomIdList |
◆ atomProperties
| std::map<std::string, msgpack::object> mmtf::StructureData::atomProperties |
◆ bFactorList
| std::vector<float> mmtf::StructureData::bFactorList |
◆ bioAssemblyList
| std::vector<BioAssembly> mmtf::StructureData::bioAssemblyList |
◆ bondAtomList
| std::vector<int32_t> mmtf::StructureData::bondAtomList |
◆ bondOrderList
| std::vector<int8_t> mmtf::StructureData::bondOrderList |
◆ bondProperties
| std::map<std::string, msgpack::object> mmtf::StructureData::bondProperties |
◆ bondResonanceList
| std::vector<int8_t> mmtf::StructureData::bondResonanceList |
◆ chainIdList
| std::vector<std::string> mmtf::StructureData::chainIdList |
◆ chainNameList
| std::vector<std::string> mmtf::StructureData::chainNameList |
◆ chainProperties
| std::map<std::string, msgpack::object> mmtf::StructureData::chainProperties |
◆ chainsPerModel
| std::vector<int32_t> mmtf::StructureData::chainsPerModel |
◆ depositionDate
| std::string mmtf::StructureData::depositionDate |
◆ entityList
| std::vector<Entity> mmtf::StructureData::entityList |
◆ experimentalMethods
| std::vector<std::string> mmtf::StructureData::experimentalMethods |
◆ extraProperties
| std::map<std::string, msgpack::object> mmtf::StructureData::extraProperties |
◆ groupIdList
| std::vector<int32_t> mmtf::StructureData::groupIdList |
◆ groupList
| std::vector<GroupType> mmtf::StructureData::groupList |
◆ groupProperties
| std::map<std::string, msgpack::object> mmtf::StructureData::groupProperties |
◆ groupsPerChain
| std::vector<int32_t> mmtf::StructureData::groupsPerChain |
◆ groupTypeList
| std::vector<int32_t> mmtf::StructureData::groupTypeList |
◆ insCodeList
| std::vector<char> mmtf::StructureData::insCodeList |
◆ mmtfProducer
| std::string mmtf::StructureData::mmtfProducer |
◆ mmtfVersion
| std::string mmtf::StructureData::mmtfVersion |
◆ modelProperties
| std::map<std::string, msgpack::object> mmtf::StructureData::modelProperties |
◆ msgpack_zone
| msgpack::zone mmtf::StructureData::msgpack_zone |
|
mutable |
◆ ncsOperatorList
| std::vector<std::vector<float> > mmtf::StructureData::ncsOperatorList |
◆ numAtoms
| int32_t mmtf::StructureData::numAtoms |
◆ numBonds
| int32_t mmtf::StructureData::numBonds |
◆ numChains
| int32_t mmtf::StructureData::numChains |
◆ numGroups
| int32_t mmtf::StructureData::numGroups |
◆ numModels
| int32_t mmtf::StructureData::numModels |
◆ occupancyList
| std::vector<float> mmtf::StructureData::occupancyList |
◆ releaseDate
| std::string mmtf::StructureData::releaseDate |
◆ resolution
| float mmtf::StructureData::resolution |
◆ rFree
| float mmtf::StructureData::rFree |
◆ rWork
| float mmtf::StructureData::rWork |
◆ secStructList
| std::vector<int8_t> mmtf::StructureData::secStructList |
◆ sequenceIndexList
| std::vector<int32_t> mmtf::StructureData::sequenceIndexList |
◆ spaceGroup
| std::string mmtf::StructureData::spaceGroup |
◆ structureId
| std::string mmtf::StructureData::structureId |
◆ title
| std::string mmtf::StructureData::title |
◆ unitCell
| std::vector<float> mmtf::StructureData::unitCell |
◆ xCoordList
| std::vector<float> mmtf::StructureData::xCoordList |
◆ yCoordList
| std::vector<float> mmtf::StructureData::yCoordList |
◆ zCoordList
| std::vector<float> mmtf::StructureData::zCoordList |
The documentation for this struct was generated from the following file:
- /home/abuild/rpmbuild/BUILD/mmtf-cpp-1.1.0-build/mmtf-cpp-1.1.0/include/mmtf/structure_data.hpp
1.16.1