Tuesday, March 16, 2010

How to run mx on Android

mx runs on Android!

To make it work, you need to build from sources and remove all references to javax.swing (which doesn't seem to break the rest of the code btw.), since Android does not contain AWT or Swing.

Then repackage the jar and it can be used in Android applications.

Chemistry on the smartphone, yay. :-)

Wednesday, March 10, 2010

Changing the public API between minor versions of PostgreSQL

I hate when they do this.

Between 8.3 and 8.4, the API for CREATE OPERATOR CLASS has changed. Now the RECHECK flag is obsolete, letting the index dynamically decide if it is lossy or not.

While this in itself is an improvement, it generates an incompatibility between GiST C code and scripts written for 8.3 and 8.4. Fortunately, the fix seems to be an easy one...

Wednesday, March 3, 2010

Wrapping native libraries with JNA: Dingo

Even with the advent of pure Java chemoinformatics toolkits like MX or the CDK, there is a lot of interesting native code floating around on the net. Unfortunately, wrapping native code with JNI is no real fun.

JNA comes to the rescue. It does all the neccessary loading and marshalling stuff dynamically in the background for you. All you need is a declaration of the native interface, the rest is magic.

Here's an incomplete but working example for Dingo 1.0:

package your_package_here;
import com.sun.jna.Native;
public class NativeDingoWrapper {

  static {

  public static native int dingoSetOutputFormat(String anOutputFormat);
  public static native int dingoSetColoring(int aColoringFlag);
  public static native int dingoSetHighlightColorEnabled(int aHighlightFlag);
  public static native int dingoSetHighlightThicknessEnabled(int aHighlightThicknessFlag);
  public static native int dingoSetStereoOldStyle(int aStereoFlag);
  public static native int dingoSetImageSize(int aWidth, int aHeight);
  public static native int dingoLoadMolFromString(String aMol);
  public static native int dingoLoadMolFromFile(String aFile);
  public static native int dingoSetOutputFile(String anOutputFile);
  public static native int dingoRender();
  public static native int dingoMoleculeIsEmpty();

And that's it.

The only drawback of JNA is that it needs a glue DLL specific to the operating system, so theoretically it is more platform limited than JNI.

But since "JNA has been built and tested on OSX (ppc, x86, x86_64), linux (x86, amd64), FreeBSD/OpenBSD (x86, amd64), Solaris (x86, amd64, sparc, sparcv9) and Windows (x86, amd64). It has also been built for windows/mobile and Linux/ppc64, although those platforms are not included in the distribution." this is a quite limited limitation for most cases.

I have successfully wrapped Dingo and Barsoi with JNA and up to now it just works as advertised.