On Wed, Oct 28, 2009 at 5:42 PM, Egon Willighagen
<
egon.willighagen@...> wrote:
> On Wed, Oct 28, 2009 at 5:55 PM, Rajarshi Guha <
rajarshi.guha@...> wrote:
>>
>>
>> On Wed, Oct 28, 2009 at 11:41 AM, Stefan Kuhn <
stefan.kuhn@...> wrote:
>>>
>>> Hi all,
>>> I just had a look at descriptors and saw that those which need 3d throw an
>>> excpetion if no 3d exists. Only PetitjeanShapeIndexDescriptor return NaN
>>> in
>>> that case. Is that intended? I would think it should be uniform.
>>
>> I agree - rather than throwing an exception, NaN should be returned
>
> NaN was agreed upon in the past. The NaN is there to always get a
> matrix returned and relieving the user from manually correcting for
> NaNs in creating the matrix... there are various reasons why the NaN
> occurs, and the Exception may have to be extended to multiple NaNs in
> the matrix... the user would have to manually do that...
>
> Did we not add a mechanism for passing the reason of the NaN? If not,
> perhaps we should do that...
This mechanism already exists. This is code from the XLogP descriptor,
and the DescriptorValue (optionally) takes an Exception:
return new DescriptorValue(getSpecification(), getParameterNames(),
getParameters(), new DoubleResult(Double.NaN),
getDescriptorNames(), exception
);
You can wrap any error message with:
exception = new CDKException("Reason");
Summary:
IDescriptors must return NaN and are encouraged to give the reason of
failure as part of the DescriptorValue for the using code to digest.
Egon
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