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structure/mmcif.md

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@@ -12,22 +12,23 @@ The mmCIF file format has been around for some time (see [Westbrook 2000][] and
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## The Basics
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BioJava provides you with both a mmCIF parser and a data model that reads PDB and mmCIF files into a biological and chemically meaningful data model (BioJava supports the [Chemical Components Dictionary](mmcif.md)). If you don't want to use that data model, you can still use BioJava's file parsers, and more on that later, let's start first with the most basic way of loading a protein structure.
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BioJava uses the [CIFTools-java](https://github.com/rcsb/ciftools-java) library to parse mmCIF. BioJava then has its own data model that reads PDB and mmCIF files
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into a biological and chemically meaningful data model (BioJava supports the [Chemical Components Dictionary](mmcif.md)).
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If you don't want to use that data model, you can still use the CIFTools-java parser, please refer to its documentation.
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Let's start first with the most basic way of loading a protein structure.
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## First Steps
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The simplest way to load a PDB file is by using the [StructureIO](http://www.biojava.org/docs/api/org/biojava/nbio/structure/StructureIO.html) class.
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The simplest way to load a PDBx/mmCIF file is by using the [StructureIO](http://www.biojava.org/docs/api/org/biojava/nbio/structure/StructureIO.html) class.
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```java
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Structure structure = StructureIO.getStructure("4HHB");
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// and let's print out how many atoms are in this structure
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System.out.println(StructureTools.getNrAtoms(structure));
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```
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BioJava automatically downloaded the PDB file for hemoglobin [4HHB](http://www.rcsb.org/pdb/explore.do?structureId=4HHB) and copied it into a temporary location. This demonstrates two things:
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BioJava automatically downloaded the PDB file for hemoglobin [4HHB](http://www.rcsb.org/pdb/explore.do?structureId=4HHB) and copied it into a temporary location. This demonstrates two things:
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+ BioJava can automatically download and install files locally
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+ BioJava by default writes those files into a temporary location (The system temp directory "java.io.tempdir").
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-DPDB_DIR=/wherever/you/want/
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</pre>
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## From PDB to mmCIF
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## Switching AtomCache to use different file types
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By default BioJava is using the PDB file format for parsing data. In order to switch it to use mmCIF, we can take control over the underlying [AtomCache](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html) which manages your PDB ([and btw. also SCOP, CATH](externaldb.md)) installations.
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By default BioJava is using the BCIF file format for parsing data. In order to switch it to use mmCIF, we can take control over
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the underlying [AtomCache](http://www.biojava.org/docs/api/org/biojava/nbio/structure/align/util/AtomCache.html) which
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manages your PDB ([and btw. also SCOP, CATH](externaldb.md)) installations.
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```java
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AtomCache cache = new AtomCache();
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System.out.println(structure.getChains().size());
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```
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As you can see, the AtomCache will again download the missing mmCIF file for 4HHB in the background.
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See other supported file types in the `StructureFileType` enum.
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## URL based parsing of files
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