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import java.io.FileNotFoundException; |
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import java.io.PrintWriter; |
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import java.io.OutputStream; |
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import java.io.FileOutputStream; |
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|
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import tools.PyMol; |
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import tools.PymolServerOutputStream; |
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import tools.MultiOutputStream; |
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|
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public class testPyMol { |
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|
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/** |
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* Test class for the PyMol class (our java to PyMol API) |
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* @param file where PyMol script will be written |
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* @author duarte |
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*/ |
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public static void main(String[] args) { |
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String file = ""; |
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boolean server=false; |
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if (args.length<1){ |
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System.err.println("Give at least one file argument"); |
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System.exit(1); |
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} |
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file = args[0]; |
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if (args.length>1){ // two arguments: output both file and server |
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server=true; |
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} |
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|
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|
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String url = "http://anthrazit:9123"; |
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|
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String pdbFileName = "/project/StruPPi/jose/tinker/benchmarking/1bxy_A.pdb"; |
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|
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PrintWriter Out = null; |
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|
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// to output only to server we would need the following PrintWriter |
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//Out = new PrintWriter(new PymolServerOutputStream(url),true); |
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|
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if (server){ |
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OutputStream os1 = new PymolServerOutputStream(url); |
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OutputStream os2 = null; |
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try { |
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os2 = new FileOutputStream(file); |
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} catch (FileNotFoundException e) { |
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e.printStackTrace(); |
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System.exit(2); |
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} |
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OutputStream multi = new MultiOutputStream(os1, os2); |
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Out = new PrintWriter(multi, true); |
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} else { |
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try { |
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Out = new PrintWriter(new FileOutputStream(file),true); |
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} catch (FileNotFoundException e) { |
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e.printStackTrace(); |
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System.exit(1); |
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} |
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} |
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|
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PyMol mypymol = new PyMol(Out); |
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|
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mypymol.loadPDB(pdbFileName); |
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// more pymol commands |
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|
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} |
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|
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} |
