# Rules that compare several nodes or properties, which a DCTAP row cannot express.
# tap2model.py appends this file unchanged to the shapes generated from model_dctap.csv.

@prefix chemrof: <https://w3id.org/chemrof/> .
@prefix ciaaw: <https://hendrikborgelt.github.io/Draft_for_IUPAC_CIAAW-Isotopic-Abundances-and-Atomic-Weights/ciaaw-draft#> .
@prefix dcterms: <http://purl.org/dc/terms/> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix qudt: <http://qudt.org/schema/qudt/> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix sh: <http://www.w3.org/ns/shacl#> .
@prefix shape: <https://hendrikborgelt.github.io/Draft_for_IUPAC_CIAAW-Isotopic-Abundances-and-Atomic-Weights/ciaaw-draft/shapes#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

shape:prefixes a owl:Ontology ;
    sh:declare [ sh:prefix "ciaaw" ; sh:namespace "https://hendrikborgelt.github.io/Draft_for_IUPAC_CIAAW-Isotopic-Abundances-and-Atomic-Weights/ciaaw-draft#"^^xsd:anyURI ] ,
        [ sh:prefix "dcterms" ; sh:namespace "http://purl.org/dc/terms/"^^xsd:anyURI ] ,
        [ sh:prefix "owl" ; sh:namespace "http://www.w3.org/2002/07/owl#"^^xsd:anyURI ] ,
        [ sh:prefix "adms" ; sh:namespace "http://www.w3.org/ns/adms#"^^xsd:anyURI ] ,
        [ sh:prefix "qudt" ; sh:namespace "http://qudt.org/schema/qudt/"^^xsd:anyURI ] .

shape:BoundsInOrder a sh:NodeShape ;
    rdfs:label "Bounds are in order" ;
    sh:targetSubjectsOf qudt:lowerBound ;
    sh:property shape:BoundsInOrder-check .

shape:BoundsInOrder-check a sh:PropertyShape ;
    sh:path qudt:lowerBound ;
    sh:lessThanOrEquals qudt:upperBound ;
    sh:message "The lower bound must not exceed the upper bound." .

shape:UncertaintyIsPositive a sh:NodeShape ;
    rdfs:label "Uncertainty is positive" ;
    sh:targetSubjectsOf qudt:standardUncertainty ;
    sh:property shape:UncertaintyIsPositive-check .

shape:UncertaintyIsPositive-check a sh:PropertyShape ;
    sh:path qudt:standardUncertainty ;
    sh:minExclusive 0 ;
    sh:message "A standard uncertainty must be greater than zero." .

shape:IsotopeBelongsToOneElement a sh:NodeShape ;
    rdfs:label "Isotope belongs to one element" ;
    sh:targetClass chemrof:Isotope ;
    sh:property shape:IsotopeBelongsToOneElement-check .

shape:IsotopeBelongsToOneElement-check a sh:PropertyShape ;
    sh:path [ sh:inversePath ciaaw:hasIsotope ] ;
    sh:minCount 1 ;
    sh:maxCount 1 ;
    sh:message "An isotope must belong to exactly one element." .

shape:AbundanceIsAFraction a sh:NodeShape ;
    rdfs:label "Abundance is a fraction" ;
    sh:targetClass ciaaw:IsotopicAbundanceDeclaration ;
    sh:sparql [
        sh:prefixes shape:prefixes ;
        sh:message "An isotopic abundance must lie between 0 and 1, found {?value}." ;
        sh:select """
            SELECT $this ?value WHERE {
                $this ciaaw:value/(qudt:lowerBound|qudt:upperBound|qudt:numericValue) ?value .
                FILTER (?value < 0 || ?value > 1)
            }""" ] .

shape:CurrentIsInHistory a sh:NodeShape ;
    rdfs:label "Current declaration is part of the history" ;
    sh:targetClass chemrof:ChemicalElement, chemrof:Isotope ;
    sh:sparql [
        sh:prefixes shape:prefixes ;
        sh:message "The current declaration {?value} is missing from ciaaw:hasDeclaration." ;
        sh:select """
            SELECT $this ?value WHERE {
                $this ciaaw:currentStandardAtomicWeight|ciaaw:currentConventionalAtomicWeight|ciaaw:currentAbundance|ciaaw:currentAtomicMass ?value .
                FILTER NOT EXISTS { $this ciaaw:hasDeclaration ?value }
            }""" ] .

shape:DeclarationPointsBack a sh:NodeShape ;
    rdfs:label "Declaration points back to its subject" ;
    sh:targetClass chemrof:ChemicalElement, chemrof:Isotope ;
    sh:sparql [
        sh:prefixes shape:prefixes ;
        sh:message "Declaration {?value} does not point back with ciaaw:ofElement or ciaaw:ofIsotope." ;
        sh:select """
            SELECT $this ?value WHERE {
                $this ciaaw:hasDeclaration ?value .
                FILTER NOT EXISTS { ?value ciaaw:ofElement|ciaaw:ofIsotope $this }
            }""" ] .

shape:DeprecationIsComplete a sh:NodeShape ;
    rdfs:label "Deprecation names a replacement and a status" ;
    sh:targetSubjectsOf owl:deprecated ;
    sh:sparql [
        sh:prefixes shape:prefixes ;
        sh:message "A deprecated declaration needs both dcterms:isReplacedBy and adms:status." ;
        sh:select """
            SELECT $this WHERE {
                $this owl:deprecated true .
                FILTER (NOT EXISTS { $this dcterms:isReplacedBy ?new } || NOT EXISTS { $this adms:status ?status })
            }""" ] .

shape:ReplacementIsMutual a sh:NodeShape ;
    rdfs:label "Replacement links run both ways" ;
    sh:targetSubjectsOf dcterms:isReplacedBy ;
    sh:sparql [
        sh:prefixes shape:prefixes ;
        sh:message "{?value} must link back with dcterms:replaces." ;
        sh:select """
            SELECT $this ?value WHERE {
                $this dcterms:isReplacedBy ?value .
                FILTER NOT EXISTS { ?value dcterms:replaces $this }
            }""" ] .

shape:ShortcutsMatchCurrentDeclaration a sh:NodeShape ;
    rdfs:label "Derived shortcuts match the current declaration" ;
    sh:targetClass chemrof:ChemicalElement ;
    sh:sparql [
        sh:prefixes shape:prefixes ;
        sh:message "Derived shortcut {?value} differs from the current declaration." ;
        sh:select """
            SELECT $this ?value WHERE {
                {
                    $this ciaaw:standardAtomicWeightLower ?value .
                    FILTER NOT EXISTS {
                        $this ciaaw:currentStandardAtomicWeight/ciaaw:value/qudt:lowerBound ?original .
                        FILTER (?original = ?value)
                    }
                } UNION {
                    $this ciaaw:standardAtomicWeightUpper ?value .
                    FILTER NOT EXISTS {
                        $this ciaaw:currentStandardAtomicWeight/ciaaw:value/qudt:upperBound ?original .
                        FILTER (?original = ?value)
                    }
                } UNION {
                    $this ciaaw:standardAtomicWeightValue ?value .
                    FILTER NOT EXISTS {
                        $this ciaaw:currentStandardAtomicWeight/ciaaw:value/qudt:numericValue ?original .
                        FILTER (?original = ?value)
                    }
                } UNION {
                    $this ciaaw:standardAtomicWeightUncertainty ?value .
                    FILTER NOT EXISTS {
                        $this ciaaw:currentStandardAtomicWeight/ciaaw:value/qudt:standardUncertainty ?original .
                        FILTER (?original = ?value)
                    }
                }
            }""" ] .

shape:AbundancesSumToOne a sh:NodeShape ;
    rdfs:label "Abundances of an element sum to 1" ;
    sh:targetClass chemrof:ChemicalElement ;
    sh:severity sh:Warning ;
    sh:sparql [
        sh:prefixes shape:prefixes ;
        sh:severity sh:Warning ;
        sh:message "The current abundances sum to {?value}, expected 1 within 0.0005." ;
        sh:select """
            SELECT $this ?value WHERE {
                {
                    SELECT $this (SUM(?amount) AS ?value) WHERE {
                        $this ciaaw:hasIsotope/ciaaw:currentAbundance/ciaaw:value/qudt:numericValue ?amount .
                    } GROUP BY $this
                }
                FILTER NOT EXISTS { $this ciaaw:hasIsotope/ciaaw:currentAbundance/ciaaw:value/qudt:lowerBound ?any }
                FILTER (ABS(?value - 1) > 0.0005)
            }""" ] .