| Package | Description |
|---|---|
| org.biojava.nbio.structure |
Interfaces and classes for protein structure (PDB).
|
| org.biojava.nbio.structure.align.util | |
| org.biojava.nbio.structure.contact | |
| 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 | 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 |
Structure.findChain(String authId)
Deprecated.
|
Chain |
StructureImpl.findChain(String chainId)
Request a particular chain from a structure.
|
Chain |
Structure.findChain(String authId,
int modelnr)
Deprecated.
|
Chain |
StructureImpl.findChain(String chainName,
int modelnr)
Request a particular chain from a particular model
|
Chain |
Group.getChain()
Returns the parent Chain of the Group.
|
Chain |
HetatomImpl.getChain()
Returns the parent Chain of the Group.
|
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)
Retrieve a Chain (polymeric, non-polymeric or water) based on
the 'internal' chain id (asymId) for the first model
|
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.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.getChainByIndex(int chainIndex)
Retrieve a chain by its index within the Structure .
|
Chain |
StructureImpl.getChainByIndex(int number)
Retrieve a chain by its index within the Structure .
|
Chain |
Structure.getChainByIndex(int modelnr,
int chainIndex)
Retrieve a chain by its indices within the Structure and model.
|
Chain |
StructureImpl.getChainByIndex(int modelnr,
int number)
Retrieve a chain by its indices within the Structure and model.
|
Chain |
Structure.getChainByPDB(String authId)
Deprecated.
use
Structure.getPolyChainByPDB(String) instead |
Chain |
StructureImpl.getChainByPDB(String chainId)
Request a chain by its public id (author id) for the first model.
|
Chain |
Structure.getChainByPDB(String authId,
int modelIdx)
Deprecated.
use
Structure.getPolyChainByPDB(String,int) instead |
Chain |
StructureImpl.getChainByPDB(String authId,
int modelnr)
Request a chain by its public id (author id) for the given model index.
|
Chain |
AtomIterator.getCurrentChain()
Get the chain that contains the current atom.
|
Chain |
GroupIterator.getCurrentChain()
Get the current Chain.
|
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) |
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.getNonPolyChain(String asymId,
int modelIdx) |
Chain |
Structure.getPolyChain(String asymId)
Retrieve a polymeric Chain based on the 'internal' chain
id (asymId) for the first model
|
Chain |
StructureImpl.getPolyChain(String asymId) |
Chain |
Structure.getPolyChain(String asymId,
int modelIdx)
Retrieve a polymeric Chain based on the 'internal' chain
id (asymId) for the given model index
|
Chain |
StructureImpl.getPolyChain(String asymId,
int modelIdx) |
Chain |
Structure.getPolyChainByPDB(String authId)
Retrieve a polymeric Chain based on the 'public' chain
name (authId) for the first model
|
Chain |
StructureImpl.getPolyChainByPDB(String authId) |
Chain |
Structure.getPolyChainByPDB(String authId,
int modelIdx)
Retrieve a polymeric Chain based on the 'public' chain
name (authId) for the given model index.
|
Chain |
StructureImpl.getPolyChainByPDB(String authId,
int modelIdx) |
Chain |
EntityInfo.getRepresentative()
Get the representative Chain for this EntityInfo.
|
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) |
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.getWaterChain(String asymId,
int modelIdx) |
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) |
Chain |
Structure.getWaterChainByPDB(String authId,
int modelIdx)
Retrieve a water Chain based on the 'public' chain name (authId)
for the given model index
|
Chain |
StructureImpl.getWaterChainByPDB(String authId,
int modelIdx) |
| Modifier and Type | Method and Description |
|---|---|
List<Chain> |
Model.getChains()
Get all chains: polymeric, non-polymeric and water
|
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()
Retrieve all chains for the first model.
|
List<Chain> |
Structure.getChains(int modelnr)
Retrieve all chains of a model.
|
List<Chain> |
StructureImpl.getChains(int modelIdx)
Retrieve all chains of a model.
|
List<Chain> |
Structure.getModel(int modelnr)
Retrieve all Chains belonging to a model .
|
List<Chain> |
StructureImpl.getModel(int modelnr)
Retrieve all Chains belonging to a model .
|
List<Chain> |
Model.getNonPolyChains() |
List<Chain> |
Structure.getNonPolyChains()
Return all non-polymeric chains for the first model
|
List<Chain> |
StructureImpl.getNonPolyChains() |
List<Chain> |
Structure.getNonPolyChains(int modelIdx)
Return all non-polymeric chains for the given model index.
|
List<Chain> |
StructureImpl.getNonPolyChains(int modelIdx) |
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) |
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> |
StructureImpl.getNonPolyChainsByPDB(String authId,
int modelIdx) |
List<Chain> |
Model.getPolyChains() |
List<Chain> |
Structure.getPolyChains()
Return all polymeric chains for the first model
|
List<Chain> |
StructureImpl.getPolyChains() |
List<Chain> |
Structure.getPolyChains(int modelIdx)
Return all polymeric chains for the given model index.
|
List<Chain> |
StructureImpl.getPolyChains(int modelIdx) |
List<Chain> |
Model.getWaterChains() |
List<Chain> |
Structure.getWaterChains()
Return all water chains for the first model
|
List<Chain> |
StructureImpl.getWaterChains() |
List<Chain> |
Structure.getWaterChains(int modelIdx)
Return all water chains for the given model index
|
List<Chain> |
StructureImpl.getWaterChains(int modelIdx) |
| Modifier and Type | Method and Description |
|---|---|
void |
Model.addChain(Chain c) |
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)
Add a new chain to the first model
|
void |
Structure.addChain(Chain chain,
int modelnr)
Add a new chain to the model specified by the given index
|
void |
StructureImpl.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 EnityInfo) return the corresponding position in the
alignment of all member sequences (1-based numbering), i.e.
|
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.
|
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.
|
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.
|
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.
|
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.
|
static void |
Calc.translate(Chain chain,
javax.vecmath.Vector3d v)
Translates a chain object, given a Vector3d (i.e.
|
| Modifier and Type | Method and Description |
|---|---|
void |
Structure.addModel(List<Chain> model)
Add a new model.
|
void |
StructureImpl.addModel(List<Chain> modelChains)
Add a new model.
|
void |
Structure.setChains(int modelnr,
List<Chain> chains)
Set the chains for a model
|
void |
StructureImpl.setChains(int modelnr,
List<Chain> chains)
Set the chains for a model
|
void |
Model.setChains(List<Chain> modelChains) |
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.setChains(List<Chain> chains)
Set the chains of a structure, if this is a NMR structure,
this will only set model 0.
|
void |
Structure.setModel(int position,
List<Chain> model)
A convenience function if one wants to edit and replace the
models in a structure.
|
void |
StructureImpl.setModel(int position,
List<Chain> modelChains)
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 |
|---|---|
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 |
|---|---|
static Chain |
CAConverter.getCAOnly(Chain chain)
Deprecated.
Use the more generic
CAConverter.getRepresentativeAtomsOnly(Chain) instead |
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.getCAOnly(List<Chain> chains)
Deprecated.
Use the more generic
CAConverter.getRepresentativeAtomsOnly(List) instead |
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 |
CAConverter.getCAOnly(Chain chain)
Deprecated.
Use the more generic
CAConverter.getRepresentativeAtomsOnly(Chain) instead |
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
EntityInfos
for the polymeric chains given in constructor. |
static List<Chain> |
CAConverter.getCAOnly(List<Chain> chains)
Deprecated.
Use the more generic
CAConverter.getRepresentativeAtomsOnly(List) instead |
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 authorId,
String asymId)
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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