Package | Description |
---|---|
org.biojava.nbio.protmod.structure | |
org.biojava.nbio.structure |
Interfaces and classes for protein structure (PDB).
|
org.biojava.nbio.structure.align.util | |
org.biojava.nbio.structure.basepairs | |
org.biojava.nbio.structure.contact | |
org.biojava.nbio.structure.gui.util |
Some utility classes for the protein structure GUIs.
|
org.biojava.nbio.structure.io |
Input and Output of Structures
|
org.biojava.nbio.structure.io.mmcif |
Input and Output of mmcif files.
|
org.biojava.nbio.structure.io.mmtf |
Modifier and Type | Method and Description |
---|---|
static List<Group> |
StructureUtil.getAminoAcids(Chain chain)
Get all amino acids in a chain.
|
void |
ProteinModificationIdentifier.identify(Chain chain)
Identify all registered modifications in a chain.
|
void |
ProteinModificationIdentifier.identify(Chain chain,
Set<ProteinModification> potentialModifications)
Identify a set of modifications in a a chains.
|
Modifier and Type | Method and Description |
---|---|
void |
ProteinModificationIdentifier.identify(List<Chain> chains)
Identify all registered modifications in chains.
|
void |
ProteinModificationIdentifier.identify(List<Chain> chains,
Set<ProteinModification> potentialModifications)
Identify a set of modifications in a a list of chains.
|
Modifier and Type | Class and Description |
---|---|
class |
ChainImpl
A Chain in a PDB file.
|
Modifier and Type | Method and Description |
---|---|
static Chain |
StructureTools.addGroupToStructure(Structure s,
Group g,
int model,
Chain chainGuess,
boolean clone)
Adds a particular group to a structure.
|
Chain |
StructureImpl.findChain(String chainId)
Request a particular chain from a structure.
|
Chain |
Structure.findChain(String authId)
Deprecated.
|
Chain |
StructureImpl.findChain(String chainName,
int modelnr)
Request a particular chain from a particular model
|
Chain |
Structure.findChain(String authId,
int modelnr)
Deprecated.
|
Chain |
Group.getChain()
Returns the parent Chain of the Group.
|
Chain |
HetatomImpl.getChain()
Returns the parent Chain of the Group.
|
Chain |
StructureImpl.getChain(String asymId)
Retrieve a Chain (polymeric, non-polymeric or water) based on
the 'internal' chain id (asymId) for the first model
|
Chain |
Structure.getChain(String asymId)
Retrieve a Chain (polymeric, non-polymeric or water) based on
the 'internal' chain id (asymId) for the first model
|
Chain |
StructureImpl.getChain(String asymId,
int modelnr)
Retrieve a Chain (polymeric, non-polymeric or water) based on
the 'internal' chain id (asymId) for the given model index
|
Chain |
Structure.getChain(String asymId,
int modelIdx)
Retrieve a Chain (polymeric, non-polymeric or water) based on
the 'internal' chain id (asymId) for the given model index
|
Chain |
StructureImpl.getChainByIndex(int number)
Retrieve a chain by its index within the Structure .
|
Chain |
Structure.getChainByIndex(int chainIndex)
Retrieve a chain by its index within the Structure .
|
Chain |
StructureImpl.getChainByIndex(int modelnr,
int number)
Retrieve a chain by its indices within the Structure and model.
|
Chain |
Structure.getChainByIndex(int modelnr,
int chainIndex)
Retrieve a chain by its indices within the Structure and model.
|
Chain |
StructureImpl.getChainByPDB(String chainId)
Request a chain by its public id (author id) for the first model.
|
Chain |
Structure.getChainByPDB(String authId)
Deprecated.
use
Structure.getPolyChainByPDB(String) instead |
Chain |
StructureImpl.getChainByPDB(String authId,
int modelnr)
Request a chain by its public id (author id) for the given model index.
|
Chain |
Structure.getChainByPDB(String authId,
int modelIdx)
Deprecated.
use
Structure.getPolyChainByPDB(String,int) instead |
Chain |
GroupIterator.getCurrentChain()
Get the current Chain.
|
Chain |
AtomIterator.getCurrentChain()
Get the chain that contains the current atom.
|
Chain |
StructureImpl.getNonPolyChain(String asymId) |
Chain |
Structure.getNonPolyChain(String asymId)
Retrieve a non-polymeric Chain based on the 'internal' chain
id (asymId) for the first model
|
Chain |
StructureImpl.getNonPolyChain(String asymId,
int modelIdx) |
Chain |
Structure.getNonPolyChain(String asymId,
int modelIdx)
Retrieve a non-polymeric Chain based on the 'internal' chain
id (asymId) for the given model index
|
Chain |
StructureImpl.getPolyChain(String asymId) |
Chain |
Structure.getPolyChain(String asymId)
Retrieve a polymeric Chain based on the 'internal' chain
id (asymId) for the first model
See
Structure.getPolyChainByPDB(String) for a similar
method using the chain name (authId). |
Chain |
StructureImpl.getPolyChain(String asymId,
int modelIdx) |
Chain |
Structure.getPolyChain(String asymId,
int modelIdx)
Retrieve a polymeric Chain based on the 'internal' chain
id (asymId) for the given model index
See
Structure.getPolyChainByPDB(String, int) for a similar
method using the chain name (authId). |
Chain |
StructureImpl.getPolyChainByPDB(String authId) |
Chain |
Structure.getPolyChainByPDB(String authId)
Retrieve a polymeric Chain based on the 'public' chain
name (authId) for the first model
See
Structure.getPolyChain(String) for a similar
method using the chain id (asymId). |
Chain |
StructureImpl.getPolyChainByPDB(String authId,
int modelIdx) |
Chain |
Structure.getPolyChainByPDB(String authId,
int modelIdx)
Retrieve a polymeric Chain based on the 'public' chain
name (authId) for the given model index.
|
Chain |
EntityInfo.getRepresentative()
Get the representative Chain for this EntityInfo.
|
Chain |
StructureImpl.getWaterChain(String asymId) |
Chain |
Structure.getWaterChain(String asymId)
Retrieve a water Chain based on the 'internal' chain id (asymId)
for the first model
|
Chain |
StructureImpl.getWaterChain(String asymId,
int modelIdx) |
Chain |
Structure.getWaterChain(String asymId,
int modelIdx)
Retrieve a water chain based on the 'internal' chain id (asymId)
for the given model index
|
Chain |
StructureImpl.getWaterChainByPDB(String authId) |
Chain |
Structure.getWaterChainByPDB(String authId)
Retrieve a water Chain based on the 'public' chain name (authId)
for the first model
|
Chain |
StructureImpl.getWaterChainByPDB(String authId,
int modelIdx) |
Chain |
Structure.getWaterChainByPDB(String authId,
int modelIdx)
Retrieve a water Chain based on the 'public' chain name (authId)
for the given model index
|
Modifier and Type | Method and Description |
---|---|
List<Chain> |
Model.getChains()
Get all chains: polymeric, non-polymeric and water
|
List<Chain> |
StructureImpl.getChains()
Retrieve all chains for the first model.
|
List<Chain> |
EntityInfo.getChains()
Get the list of chains that are part of this EntityInfo.
|
List<Chain> |
Structure.getChains()
Retrieve all chains for the first model.
|
List<Chain> |
StructureImpl.getChains(int modelIdx)
Retrieve all chains of a model.
|
List<Chain> |
Structure.getChains(int modelnr)
Retrieve all chains of a model.
|
List<Chain> |
StructureImpl.getModel(int modelnr)
Retrieve all Chains belonging to a model .
|
List<Chain> |
Structure.getModel(int modelnr)
Retrieve all Chains belonging to a model .
|
List<Chain> |
Model.getNonPolyChains() |
List<Chain> |
StructureImpl.getNonPolyChains() |
List<Chain> |
Structure.getNonPolyChains()
Return all non-polymeric chains for the first model
|
List<Chain> |
StructureImpl.getNonPolyChains(int modelIdx) |
List<Chain> |
Structure.getNonPolyChains(int modelIdx)
Return all non-polymeric chains for the given model index.
|
List<Chain> |
StructureImpl.getNonPolyChainsByPDB(String authId) |
List<Chain> |
Structure.getNonPolyChainsByPDB(String authId)
Retrieve all non-polymeric Chains corresponding to the given 'public' chain
name (authId) for the first model.
|
List<Chain> |
StructureImpl.getNonPolyChainsByPDB(String authId,
int modelIdx) |
List<Chain> |
Structure.getNonPolyChainsByPDB(String authId,
int modelIdx)
Retrieve all non-polymeric Chains corresponding to the 'public' chain
name (authId) and the given model index.
|
List<Chain> |
Model.getPolyChains() |
List<Chain> |
StructureImpl.getPolyChains() |
List<Chain> |
Structure.getPolyChains()
Return all polymeric chains for the first model
|
List<Chain> |
StructureImpl.getPolyChains(int modelIdx) |
List<Chain> |
Structure.getPolyChains(int modelIdx)
Return all polymeric chains for the given model index.
|
List<Chain> |
Model.getWaterChains() |
List<Chain> |
StructureImpl.getWaterChains() |
List<Chain> |
Structure.getWaterChains()
Return all water chains for the first model
|
List<Chain> |
StructureImpl.getWaterChains(int modelIdx) |
List<Chain> |
Structure.getWaterChains(int modelIdx)
Return all water chains for the given model index
|
Modifier and Type | Method and Description |
---|---|
void |
Model.addChain(Chain c) |
void |
StructureImpl.addChain(Chain chain)
Add a new chain to the first model
|
void |
EntityInfo.addChain(Chain chain)
Add new Chain to this EntityInfo
|
void |
Structure.addChain(Chain chain)
Add a new chain to the first model
|
void |
StructureImpl.addChain(Chain chain,
int modelnr)
Add a new chain to the model specified by the given index
|
void |
Structure.addChain(Chain chain,
int modelnr)
Add a new chain to the model specified by the given index
|
static Chain |
StructureTools.addGroupToStructure(Structure s,
Group g,
int model,
Chain chainGuess,
boolean clone)
Adds a particular group to a structure.
|
int |
EntityInfo.getAlignedResIndex(Group g,
Chain c)
Given a Group g of Chain c (member of this EntityInfo) return the corresponding position in the
alignment of all member sequences (1-based numbering), i.e. the index (1-based) in the SEQRES sequence.
|
static Atom[] |
StructureTools.getAllAtomArray(Chain c)
Returns and array of all atoms of the chain, including
Hydrogens (if present) and all HETATOMs.
|
static Atom[] |
StructureTools.getAllNonHAtomArray(Chain c,
boolean hetAtoms)
Returns and array of all non-Hydrogen atoms in the given Chain,
optionally including HET atoms or not Waters are not included.
|
static javax.vecmath.Point3d[] |
StructureTools.getAllNonHCoordsArray(Chain c,
boolean hetAtoms)
Returns and array of all non-Hydrogen atoms coordinates in the given Chain,
optionally including HET atoms or not Waters are not included.
|
static Atom[] |
StructureTools.getAtomArray(Chain c,
String[] atomNames)
Returns an array of the requested Atoms from the Chain object.
|
static Atom[] |
StructureTools.getAtomCAArray(Chain c)
Returns an Atom array of the C-alpha atoms.
|
static AtomContactSet |
StructureTools.getAtomsCAInContact(Chain chain,
double cutoff)
Returns the set of intra-chain contacts for the given chain for C-alpha
atoms (including non-standard aminoacids appearing as HETATM groups),
i.e. the contact map.
|
static AtomContactSet |
StructureTools.getAtomsInContact(Chain chain1,
Chain chain2,
double cutoff,
boolean hetAtoms)
Returns the set of inter-chain contacts between the two given chains for
all non-H atoms.
|
static AtomContactSet |
StructureTools.getAtomsInContact(Chain chain1,
Chain chain2,
String[] atomNames,
double cutoff,
boolean hetAtoms)
Returns the set of inter-chain contacts between the two given chains for
the given atom names.
|
static AtomContactSet |
StructureTools.getAtomsInContact(Chain chain,
double cutoff)
Returns the set of intra-chain contacts for the given chain for all non-H
atoms of non-hetatoms, i.e. the contact map.
|
static AtomContactSet |
StructureTools.getAtomsInContact(Chain chain,
String[] atomNames,
double cutoff)
Returns the set of intra-chain contacts for the given chain for given
atom names, i.e. the contact map.
|
static GroupType |
StructureTools.getPredominantGroupType(Chain c)
Deprecated.
use
getPredominantGroupType() instead. |
static Atom[] |
StructureTools.getRepresentativeAtomArray(Chain c)
Gets a representative atom for each group that is part of the chain
backbone.
|
static AtomContactSet |
StructureTools.getRepresentativeAtomsInContact(Chain chain,
double cutoff)
Returns the set of intra-chain contacts for the given chain for C-alpha
or C3' atoms (including non-standard aminoacids appearing as HETATM
groups), i.e. the contact map.
|
static boolean |
StructureTools.isChainPureNonPolymer(Chain c)
Deprecated.
use
isPureNonPolymer() instead. |
static boolean |
StructureTools.isChainWaterOnly(Chain c)
Deprecated.
use
isWaterOnly() instead. |
static boolean |
StructureTools.isNucleicAcid(Chain c)
Deprecated.
use
isNucleicAcid() instead. |
static boolean |
StructureTools.isProtein(Chain c)
Deprecated.
use
isProtein() instead. |
void |
Group.setChain(Chain chain)
Sets the back-reference to its parent Chain.
|
void |
HetatomImpl.setChain(Chain chain)
Sets the back-reference to its parent Chain.
|
static void |
Calc.transform(Chain chain,
javax.vecmath.Matrix4d m)
Transforms a chain object, given a Matrix4d (i.e. the vecmath library
double-precision 4x4 rotation+translation matrix).
|
static void |
Calc.translate(Chain chain,
javax.vecmath.Vector3d v)
Translates a chain object, given a Vector3d (i.e. the vecmath library
double-precision 3-d vector)
|
Modifier and Type | Method and Description |
---|---|
void |
StructureImpl.addModel(List<Chain> modelChains)
Add a new model.
|
void |
Structure.addModel(List<Chain> model)
Add a new model.
|
void |
StructureImpl.setChains(int modelnr,
List<Chain> chains)
Set the chains for a model
|
void |
Structure.setChains(int modelnr,
List<Chain> chains)
Set the chains for a model
|
void |
Model.setChains(List<Chain> modelChains) |
void |
StructureImpl.setChains(List<Chain> chains)
Set the chains of a structure, if this is a NMR structure,
this will only set model 0.
|
void |
EntityInfo.setChains(List<Chain> chains)
Set the chains for this EntityInfo
|
void |
Structure.setChains(List<Chain> chains)
Set the chains of a structure, if this is a NMR structure,
this will only set model 0.
|
void |
StructureImpl.setModel(int position,
List<Chain> modelChains)
A convenience function if one wants to edit and replace the
models in a structure.
|
void |
Structure.setModel(int position,
List<Chain> model)
A convenience function if one wants to edit and replace the
models in a structure.
|
Constructor and Description |
---|
StructureImpl(Chain c)
construct a Structure object that contains a particular chain
|
Modifier and Type | Method and Description |
---|---|
static List<Chain> |
AlignmentTools.getAlignedModel(Atom[] ca)
get an artificial List of chains containing the Atoms and groups.
|
Modifier and Type | Method and Description |
---|---|
List<Chain> |
BasePairParameters.getNucleicChains(boolean removeDups)
This method reports all the nucleic acid chains and has an option to remove duplicates if you
are considering an analysis of only unique DNA or RNA helices in the Structure.
|
Modifier and Type | Method and Description |
---|---|
List<Pair<Group>> |
TertiaryBasePairParameters.findPairs(List<Chain> chains)
This is an alternative implementation of findPair() that looks for anything that would fit the
criteria for a base-pair, useful for the context of tertiary structure of RNA.
|
List<Pair<Group>> |
BasePairParameters.findPairs(List<Chain> chains)
This method performs a search for base pairs in the structure.
|
List<Pair<Group>> |
MismatchedBasePairParameters.findPairs(List<Chain> chains)
This is an implementation for finding non-canonical base pairs when there may be missing or overhanging bases.
|
Modifier and Type | Method and Description |
---|---|
Pair<Chain> |
StructureInterface.getParentChains()
Finds the parent chains by looking up the references of first atom of each side of this interface
|
Modifier and Type | Method and Description |
---|---|
Chain |
SequenceScalePanel.getChain() |
Modifier and Type | Method and Description |
---|---|
void |
SequenceMouseListener.setChain(Chain c) |
void |
SequenceScalePanel.setChain(Chain c) |
Modifier and Type | Method and Description |
---|---|
static Chain |
SeqRes2AtomAligner.getMatchingAtomRes(Chain seqRes,
List<Chain> atomList,
boolean useChainId) |
static Chain |
CAConverter.getRepresentativeAtomsOnly(Chain chain)
Convert a Chain to a new Chain containing C-alpha atoms only.
|
Modifier and Type | Method and Description |
---|---|
static List<Chain> |
CAConverter.getRepresentativeAtomsOnly(List<Chain> chains)
Convert a List of chain objects to another List of chains, containing Representative atoms only.
|
Modifier and Type | Method and Description |
---|---|
static Chain |
SeqRes2AtomAligner.getMatchingAtomRes(Chain seqRes,
List<Chain> atomList,
boolean useChainId) |
static Chain |
CAConverter.getRepresentativeAtomsOnly(Chain chain)
Convert a Chain to a new Chain containing C-alpha atoms only.
|
void |
SeqRes2AtomAligner.mapSeqresRecords(Chain atomRes,
Chain seqRes)
Map the seqRes groups to the atomRes chain.
|
static String |
FileConvert.toMMCIF(Chain chain,
boolean writeHeader) |
static String |
FileConvert.toMMCIF(Chain chain,
String authId,
String asymId,
boolean writeHeader) |
static String |
FileConvert.toPDB(Chain chain)
Convert a Chain object to PDB representation
|
Modifier and Type | Method and Description |
---|---|
void |
SeqRes2AtomAligner.align(Structure s,
List<Chain> seqResList) |
static void |
EntityFinder.createPurelyNonPolyEntities(List<List<Chain>> nonPolyModels,
List<List<Chain>> waterModels,
List<EntityInfo> entities)
Given all chains of all models find entities for the nonpolymers and water chains within them,
assigning entity ids, types and descriptions to them.
|
static void |
EntityFinder.createPurelyNonPolyEntities(List<List<Chain>> nonPolyModels,
List<List<Chain>> waterModels,
List<EntityInfo> entities)
Given all chains of all models find entities for the nonpolymers and water chains within them,
assigning entity ids, types and descriptions to them.
|
static List<EntityInfo> |
EntityFinder.findPolyEntities(List<List<Chain>> polyModels)
Utility method that employs some heuristics to find the
EntityInfo s
for the polymeric chains given in constructor. |
static Chain |
SeqRes2AtomAligner.getMatchingAtomRes(Chain seqRes,
List<Chain> atomList,
boolean useChainId) |
static List<Chain> |
CAConverter.getRepresentativeAtomsOnly(List<Chain> chains)
Convert a List of chain objects to another List of chains, containing Representative atoms only.
|
static void |
SeqRes2AtomAligner.storeUnAlignedSeqRes(Structure structure,
List<Chain> seqResChains,
boolean headerOnly)
Storing unaligned SEQRES groups in a Structure.
|
Modifier and Type | Method and Description |
---|---|
static List<AtomSite> |
MMCIFFileTools.convertChainToAtomSites(Chain c,
int model,
String chainName,
String chainId)
Converts a Chain into a List of
AtomSite objects |
Modifier and Type | Method and Description |
---|---|
List<Chain> |
MmtfSummaryDataBean.getAllChains() |
Modifier and Type | Method and Description |
---|---|
static void |
MmtfUtils.addSeqRes(Chain modelChain,
String sequence)
Add the missing groups to the SeqResGroups.
|
static void |
MmtfUtils.insertSeqResGroup(Chain chain,
Group group,
int sequenceIndexId)
Insert the group in the given position in the sequence.
|
Modifier and Type | Method and Description |
---|---|
void |
MmtfSummaryDataBean.setAllChains(List<Chain> allChains) |
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