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Merge pull request biojava#4 from josemduarte/master
Updating tutorial to biojava 4
2 parents 5dfc68f + d6025cf commit 3749e76

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alignment/installation.md

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@@ -6,22 +6,7 @@ BioJava is open source and you can get the code from [Github](https://github.com
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BioJava uses [Maven](http://maven.apache.org/) as a build and distribution system. If you are new to Maven, take a look at the [Getting Started with Maven](http://maven.apache.org/guides/getting-started/index.html) guide.
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Currently, we are providing a BioJava specific Maven repository at (http://biojava.org/download/maven/) .
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You can add the BioJava repository by adding the following XML to your project pom.xml file:
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```xml
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<repositories>
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...
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<repository>
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<id>biojava-maven-repo</id>
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<name>BioJava repository</name>
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<url>http://www.biojava.org/download/maven/</url>
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</repository>
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</repositories>
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```
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We are currently in the process of changing our distribution to Maven Central, which would not even require this configuration step.
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As of version 4, BioJava is available in maven central. This is all you would need to add a BioJava dependency to your projects:
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```xml
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<dependencies>
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<dependency>
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<groupId>org.biojava</groupId>
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<artifactId>biojava3-core</artifactId>
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<version>3.0.8</version>
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<artifactId>biojava-alignment</artifactId>
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<version>4.0.0</version>
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</dependency>
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core/installation.md

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@@ -6,22 +6,8 @@ BioJava is open source and you can get the code from [Github](https://github.com
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BioJava uses [Maven](http://maven.apache.org/) as a build and distribution system. If you are new to Maven, take a look at the [Getting Started with Maven](http://maven.apache.org/guides/getting-started/index.html) guide.
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Currently, we are providing a BioJava specific Maven repository at (http://biojava.org/download/maven/) .
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You can add the BioJava repository by adding the following XML to your project pom.xml file:
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```xml
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<repositories>
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...
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<repository>
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<id>biojava-maven-repo</id>
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<name>BioJava repository</name>
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<url>http://www.biojava.org/download/maven/</url>
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</repository>
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</repositories>
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```
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We are currently in the process of changing our distribution to Maven Central, which would not even require this configuration step.
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As of version 4, BioJava is available in maven central. This is all you would need to add a BioJava dependency to your projects:
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```xml
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<dependencies>
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<dependency>
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<groupId>org.biojava</groupId>
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<artifactId>biojava3-core</artifactId>
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<version>3.0.8</version>
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<artifactId>biojava-core</artifactId>
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<version>4.0.0</version>
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</dependency>
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installation.md

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@@ -6,22 +6,7 @@ BioJava is open source and you can get the code from [Github](https://github.com
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BioJava uses [Maven](http://maven.apache.org/) as a build and distribution system. If you are new to Maven, take a look at the [Getting Started with Maven](http://maven.apache.org/guides/getting-started/index.html) guide.
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Currently, we are providing a BioJava specific Maven repository at (http://biojava.org/download/maven/) .
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You can add the BioJava repository by adding the following XML to your project pom.xml file:
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```xml
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<repositories>
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...
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<repository>
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<id>biojava-maven-repo</id>
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<name>BioJava repository</name>
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<url>http://www.biojava.org/download/maven/</url>
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</repository>
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</repositories>
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```
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We are currently in the process of changing our distribution to Maven Central, which would not even require this configuration step.
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As of version 4, BioJava is available in maven central. This is all you would need to add a BioJava dependency to your projects:
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```xml
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<dependencies>
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<dependency>
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<groupId>org.biojava</groupId>
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<artifactId>biojava3-genomics</artifactId>
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<version>3.0.8</version>
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<artifactId>biojava-genomics</artifactId>
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<version>4.0.0</version>
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<!-- note: the genomics module depends on the BioJava-core module and will import it automatically -->
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</dependency>
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<dependency>
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<groupId>org.biojava</groupId>
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<artifactId>biojava3-structure</artifactId>
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<version>3.0.8</version>
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<artifactId>biojava-structure</artifactId>
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<version>4.0.0</version>
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</dependency>
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</dependencies>
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```

structure/alignment.md

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@@ -14,7 +14,7 @@ For more info see the Wikipedia article on [protein structure alignment](http://
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BioJava comes with a number of algorithms for aligning structures. The following
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five options are displayed by default in the graphical user interface (GUI),
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although others can be accessed programmatically using the methods in
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[StructureAlignmentFactory](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/StructureAlignmentFactory.html).
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[StructureAlignmentFactory](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/StructureAlignmentFactory.html).
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1. Combinatorial Extension (CE)
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2. Combinatorial Extension with Circular Permutation (CE-CP)
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to break large proteins up into domains prior to aligning them (by manually
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inputing a subrange, using the [SCOP or CATH databases](externaldb.md), or by
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decomposing the protein automatically using the [Protein Domain
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Parser](http://www.biojava.org/docs/api/org/biojava/bio/structure/domain/LocalProteinDomainParser.html)
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Parser](http://www.biojava.org/docs/api/org/biojava/nbio/structure/domain/LocalProteinDomainParser.html)
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algorithm).
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BioJava class: [org.biojava.bio.structure.align.ce.CeMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/CeMain.html)
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BioJava class: [org.biojava.bio.structure.align.ce.CeMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/CeMain.html)
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### Combinatorial Extension with Circular Permutation (CE-CP)
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CE-CP was developed by Spencer E. Bliven, Philip E. Bourne, and Andreas Prli&#263;.
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BioJava class: [org.biojava.bio.structure.align.ce.CeCPMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/CeCPMain.html)
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BioJava class: [org.biojava.bio.structure.align.ce.CeCPMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/CeCPMain.html)
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### FATCAT - rigid
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rigid-body superposition and only considers alignments with matching sequence
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order.
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BioJava class: [org.biojava.bio.structure.align.fatcat.FatCatRigid](www.biojava.org/docs/api/org/biojava/bio/structure/align/fatcat/FatCatRigid.html)
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BioJava class: [org.biojava.bio.structure.align.fatcat.FatCatRigid](www.biojava.org/docs/api/org/biojava/nbio/structure/align/fatcat/FatCatRigid.html)
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### FATCAT - flexible
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![(Left) Rigid and (Right) flexible alignments of
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calmodulin](img/1cfd_1cll_fatcat.png)
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BioJava class: [org.biojava.bio.structure.align.fatcat.FatCatFlexible](www.biojava.org/docs/api/org/biojava/bio/structure/align/fatcat/FatCatFlexible.html)
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BioJava class: [org.biojava.bio.structure.align.fatcat.FatCatFlexible](www.biojava.org/docs/api/org/biojava/nbio/structure/align/fatcat/FatCatFlexible.html)
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### Smith-Waterman
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small number of badly aligned residues. However, this method is faster than
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BioJava Class: [org.biojava.bio.structure.align.ce.CeCPMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/CeCPMain.html)
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BioJava Class: [org.biojava.bio.structure.align.ce.CeCPMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/CeCPMain.html)
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### Other methods
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The following methods are not presented in the user interface by default:
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* [BioJavaStructureAlignment](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/BioJavaStructureAlignment.html)
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* [BioJavaStructureAlignment](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/BioJavaStructureAlignment.html)
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A structure-based alignment method able of returning multiple alternate
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alignments. It was written by Andreas Prli&#263; and based on the PSC++ algorithm
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provided by Peter Lackner.
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* [CeSideChainMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/CeSideChainMain.html)
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* [CeSideChainMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/CeSideChainMain.html)
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A variant of CE using CB-CB distances, which sometimes improves alignments in
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proteins with parallel sheets and helices.
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* [OptimalCECPMain](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/ce/OptimalCECPMain.html)
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* [OptimalCECPMain](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/ce/OptimalCECPMain.html)
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An alternate (much slower) algorithm for finding circular permutations.
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Additional methods can be added by implementing the
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[StructureAlignment](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/StructureAlignment.html)
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[StructureAlignment](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/StructureAlignment.html)
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interface.
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## PDB-wide database searches

structure/bioassembly.md

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The biological assembly (also sometimes referred to as the biological unit) is the macromolecular assembly that has either been shown to be or is believed to be the functional form of the molecule For example, the functional form of hemoglobin has four chains.
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The [StructureIO](http://www.biojava.org/docs/api/org/biojava3/structure/StructureIO.html) and [AtomCache](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/util/AtomCache.html) classes in Biojava provide access methods to work with either asymmetric unit or biological assembly.
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The [StructureIO](http://www.biojava.org/docs/api/org/biojava/nbio/structure/StructureIO.html) and [AtomCache](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html) classes in Biojava provide access methods to work with either asymmetric unit or biological assembly.
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Let's load both representations of hemoglobin PDB ID [1HHO](http://www.rcsb.org/pdb/explore.do?structureId=1hho) and visualize it:
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B) There is also a pre-computed file available that contains an assembled version of a structure. This file can be parsed directly, without having to perform rotation operations on coordinates.
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BioJava contains utility classes to re-create biological assemblies for both PDB and mmCIF, as well as to parse the pre-computed file. The [BioUnitDataProvider](http://www.biojava.org/docs/api/org/biojava/bio/structure/quaternary/io/BioUnitDataProvider.html) interface defines what is required to re-build an assembly. The [BioUnitDataProviderFactory](http://www.biojava.org/docs/api/org/biojava/bio/structure/quaternary/io/BioUnitDataProviderFactory.html) allows to specify which of the BioUnitDataProviders is getting used.
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BioJava contains utility classes to re-create biological assemblies for both PDB and mmCIF, as well as to parse the pre-computed file. The [BioUnitDataProvider](http://www.biojava.org/docs/api/org/biojava/nbio/structure/quaternary/io/BioUnitDataProvider.html) interface defines what is required to re-build an assembly. The [BioUnitDataProviderFactory](http://www.biojava.org/docs/api/org/biojava/nbio/structure/quaternary/io/BioUnitDataProviderFactory.html) allows to specify which of the BioUnitDataProviders is getting used.
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Take a look at the method getBiologicalAssembly() in [StructureIO](http://www.biojava.org/docs/api/org/biojava3/structure/StructureIO.html) to see how the BioUnitDataProviders are used by the *BiologicalAssemblyBuilder*.
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Take a look at the method getBiologicalAssembly() in [StructureIO](http://www.biojava.org/docs/api/org/biojava/nbio/structure/StructureIO.html) to see how the BioUnitDataProviders are used by the *BiologicalAssemblyBuilder*.
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## Memory consumption
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structure/caching.md

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BioJava can automatically download and install most of the data files that it needs. Those downloads
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The main class that provides this functionality is the [AtomCache](http://www.biojava.org/docs/api/org/biojava/bio/structure/align/util/AtomCache.html).
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The main class that provides this functionality is the [AtomCache](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html).
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It is hidden inside the StructureIO class, that we already encountered earlier.
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## File Parsing Parameters
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parsing of files. The [FileParsingParameters](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/FileParsingParameters.html)
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parsing of files. The [FileParsingParameters](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/FileParsingParameters.html)
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class is the main place to influence the level of detail and as a consequence the speed with which files can be loaded.
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This example turns on the use of chemical components when loading a structure. (See also the [next chapter](chemcomp.md))
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<a href="http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html#getStructure(java.lang.String)">AtomCache documentation</a> for more details on the supported options.
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structure/chemcomp.md

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You can enable the first behaviour by doing using the [FileParsingParameters](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/FileParsingParameters.html) class:
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If you want to enable the second behaviour (slow loading of all chem comps at startup, but no further small delays later on) you can use the same code but change the behaviour by switching the [ChemCompProvider](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/mmcif/ChemCompProvider.html) implementation in the [ChemCompGroupFactory](http://www.biojava.org/docs/api/org/biojava/bio/structure/io/mmcif/ChemCompGroupFactory.html)
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If you want to enable the second behaviour (slow loading of all chem comps at startup, but no further small delays later on) you can use the same code but change the behaviour by switching the [ChemCompProvider](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/mmcif/ChemCompProvider.html) implementation in the [ChemCompGroupFactory](http://www.biojava.org/docs/api/org/biojava/nbio/structure/io/mmcif/ChemCompGroupFactory.html)
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```java
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ChemCompGroupFactory.setChemCompProvider(new AllChemCompProvider());

structure/externaldb.md

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The structure for a known SCOP domain can be fetched via its 7-letter domain ID (eg 'd2bq6a1') via ```StructureIO.getStructure()```, as described in [Local PDB Installations](caching.md#Caching of other SCOP, CATH).
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The SCOP classification can be accessed through the [```ScopDatabase```](http://www.biojava.org/docs/api/org/biojava/bio/structure/scop/ScopDatabase.html) class.
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The SCOP classification can be accessed through the [```ScopDatabase```](http://www.biojava.org/docs/api/org/biojava/nbio/structure/scop/ScopDatabase.html) class.
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You can get lots of useful information from the [```ScopDomain```](http://www.biojava.org/docs/api/org/biojava/bio/structure/scop/ScopDomain.html) object.
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You can get lots of useful information from the [```ScopDomain```](http://www.biojava.org/docs/api/org/biojava/nbio/structure/scop/ScopDomain.html) object.
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### Viewing the SCOP hierarchy
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The full hierarchy is available as a tree of [```ScopNode```](http://www.biojava.org/docs/api/org/biojava/nbio/structure/scop/ScopNode.html)s, which can be easily traversed using their ```getParentSunid()``` and ```getChildren()``` methods.
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```java
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ScopNode node = scop.getScopNode(sunId);

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