On Dec 7, 2007, at 5:18 AM, Egon Willighagen wrote:
> On Dec 7, 2007 1:26 AM, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
>> Hi, could somebody point to the best way toget the van der waals
>> radius for a given element?
>
> Check the cdk.test.config.TXTblaTest class:
>
> public void testReadAtomTypes_IChemObjectBuilder() throws
> Exception {
> String configFile =
> "org/openscience/cdk/config/data/jmol_atomtypes.xml";
> InputStream ins =
> this.getClass().getClassLoader().getResourceAsStream(configFile);
> TXTBasedAtomTypeConfigurator configurator = new
> TXTBasedAtomTypeConfigurator();
> configurator.setInputStream(ins);
> assertNotSame(new Integer(0), new Integer(
> configurator.readAtomTypes(new ChemObject().getBuilder
> ()).size())
> );
> }
>
> Each read atom type will have a field atomType.getVanderwaalsRadius();
Hmm, from what I see is that readAtomTypes gives me a List of
IAtomType, but shouldn't there be a corresponding typer to search for
a matching atom type? Or is it simply a matter of going through the
list and comparing atom symbols (which will be a problem because the
jmol type file has types for groups as well)
> Please file a bug report for:
> 1. missing unit test for getting vdw radii
> 2. missing keyword for vdw radii
Added
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Rajarshi Guha <[EMAIL PROTECTED]>
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