Top level MMTF data container.
More...
#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
mmtf::StructureData::StructureData |
( |
| ) |
|
|
inline |
Construct object with default values set.
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 |
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 |
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: