[cml/ccml-discuss] CML Validation

[Oliver S. <oli...@mu...>]

Hi everyone,
I've cross-posted to the cml-discuss and quixote lists as I think I need
input from both groups.

I have just started trying to validate my CML/CompChem files using a
standalone cml-validator.jar (from Bitbucket).

And I get errors like:
<?xml version="1.0" encoding="UTF-8"?>
<report xmlns="http://www.xml-cml.org/report/">
    <final-report>
        <well-formed-test>
            <valid>xml is well formed</valid>
        </well-formed-test>
        <schema-validation-test>
            <error>cvc-pattern-valid: Value 'x:QCISD(T)' is not facet-valid
with respect to pattern '[A-Za-z][A-Za-z0-9_]*:[A-Za-z][A-Za-z0-9_\.\-]*'
for type 'namespaceRefType'.</error>
        </schema-validation-test>
    </final-report>
</report>

​complaining that my dictRef="x:QCISD(T)" contains parenthesis.
This is a pity because I would really like to use things like:

<scalar dataType="xsd:double" dictRef="cc:Energy(0K)"
units="nonSi:hartree">-40.422101</scalar>
<scalar dataType="xsd:double" dictRef="cc:Energy(T)"
units="nonSi:hartree">-40.419229</scalar>
<scalar dataType="xsd:double" units="nonSi:hartree"
dictRef="g:energy(MP2/G3Bas1)">-40.3325515</scalar>
<scalar dataType="xsd:double" units="nonSi:hartree"
dictRef="g:energy(QCISD(T)/G3Bas1)">-40.3559402</scalar>
<scalar dataType="xsd:double" units="nonSi:hartree"
dictRef="g:energy(G3MP2)">-40.4221009</scalar>

As I think they are more instructive than:

<scalar dataType="xsd:double" dictRef="cc:Energy_0K"
units="nonSi:hartree">-40.422101</scalar>
<scalar dataType="xsd:double" dictRef="cc:Energy_T"
units="nonSi:hartree">-40.419229</scalar>
<scalar dataType="xsd:double" units="nonSi:hartree"
dictRef="g:energy_MP2_G3Bas1">-40.3325515</scalar>
<scalar dataType="xsd:double" units="nonSi:hartree"
dictRef="g:energy_QCISD_T_G3Bas1">-40.3559402</scalar>
<scalar dataType="xsd:double" units="nonSi:hartree"
dictRef="g:energy_G3MP2_">-40.4221009</scalar>

​Especially I find the "dictRef="g:energy(QCISD(T)/G3Bas1)" ​is much more
readable than ​dictRef="g:energy_QCISD_T_G3Bas1" .​

​Is there a good reason to restrict ​the allowed characters of
namespaceRefType ​to '[A-Za-z0-9_\.\-]' ?

I'm open for comments and suggestions.​


​Cheers,
Oliver​


-- 
Oliver Stueker, Dr. rer. nat.
Department of Chemistry, Memorial University