@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix xml: <http://www.w3.org/XML/1998/namespace> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> a owl:Ontology;
  <http://purl.org/dc/elements/1.1/date> "13 June 2025";
  <http://purl.org/dc/terms/license> "https://github.com/TheWorldAvatar/ontology/blob/main/LICENSE.txt";
  <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#gitCommitHash>
    "c0599beca8df55873a1ab061dee64e52c510c6a0";
  rdfs:comment "An ontology developed for representing potential energy surface scans.";
  owl:versionInfo "1" .

<http://purl.org/dc/elements/1.1/date> a owl:AnnotationProperty .

<http://purl.org/dc/terms/license> a owl:AnnotationProperty .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#gitCommitHash>
  a owl:AnnotationProperty .

<http://purl.org/gc/hasUnit> a owl:ObjectProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinateValue>;
  rdfs:range _:1142ac;
  rdfs:isDefinedBy <http://purl.org/gc/> .

_:1142ac a owl:Class;
  owl:unionOf _:1142bc .

_:1142bc rdf:first <http://data.nasa.gov/qudt/owl/LengthUnit>;
  rdf:rest _:1142cc .

_:1142cc rdf:first <http://data.nasa.gov/qudt/owl/PlaneAngleUnit>;
  rdf:rest rdf:nil .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasCalculation>
  a owl:ObjectProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanPoint>;
  rdfs:range <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#GaussianCalculation>;
  rdfs:comment "Defines a relationship between a given ScanPoint and associated calculation results.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasFragment> a
    owl:ObjectProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#PotentialEnergySurfaceScan>;
  rdfs:range <http://www.theworldavatar.com/ontology/ontospecies/OntoSpecies.owl#Species>;
  rdfs:comment "Defines the relationship between the PESScan and a fragment that is a species in OntoSpecies.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasScanAtom> a
    owl:ObjectProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinate>;
  rdfs:range <http://purl.org/gc/Atom>;
  rdfs:comment "Defines the relationship between the ScanCoordinate and an atom.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasScanCoordinate>
  a owl:ObjectProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#PotentialEnergySurfaceScan>;
  rdfs:range <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinate>;
  rdfs:comment "Defines the relationship between the PESScan and ScanCoordinate.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasScanCoordinateValue>
  a owl:ObjectProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanPoint>;
  rdfs:range <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinateValue>;
  rdfs:comment "Defines the relationship between the ScanPoint and ScanCoordinateValue.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasScanPoint>
  a owl:ObjectProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#PotentialEnergySurfaceScan>;
  rdfs:range <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanPoint>;
  rdfs:comment "Defines the relationship between the PESScan and ScanPoint .";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#onSpecies> a owl:ObjectProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#PotentialEnergySurfaceScan>;
  rdfs:range <http://www.theworldavatar.com/ontology/ontospecies/OntoSpecies.owl#Species>;
  rdfs:comment "Defines the relationship between the PESScan and species in OntoSpecies.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://purl.org/gc/hasValue> a owl:DatatypeProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinateValue>;
  rdfs:range xsd:string;
  rdfs:isDefinedBy <http://purl.org/gc/> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasFittingMethod>
  a owl:DatatypeProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#PotentialEnergySurfaceScan>;
  rdfs:range xsd:string;
  rdfs:comment "A description of what method is used to fit the potential energy surface scan." .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasFittingMethodSource>
  a owl:DatatypeProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#PotentialEnergySurfaceScan>;
  rdfs:range xsd:string;
  rdfs:comment "A source or provenance that provides more details on the fitting method used." .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasFittingParameters>
  a owl:DatatypeProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#PotentialEnergySurfaceScan>;
  rdfs:range xsd:string;
  rdfs:comment "A list of any parameters used to fit the potential energy surface scan." .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasInputAtomIds>
  a owl:DatatypeProperty;
  rdfs:domain <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanPoint>;
  rdfs:range xsd:string;
  rdfs:comment "Defines a relationship between a given ScanPoint and the atom IDs in the input file used for the scan.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://data.nasa.gov/qudt/owl/LengthUnit> a owl:Class .

<http://data.nasa.gov/qudt/owl/PlaneAngleUnit> a owl:Class .

<http://purl.org/gc/Atom> a owl:Class;
  rdfs:isDefinedBy <http://purl.org/gc/> .

<http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#GaussianCalculation>
  a owl:Class;
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#AngleCoordinate>
  a owl:Class;
  rdfs:subClassOf <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinate>;
  rdfs:comment "Three atoms defining an angle coordinate along the potential energy surface.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#DihedralAngleCoordinate>
  a owl:Class;
  rdfs:subClassOf <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinate>;
  rdfs:comment "Four atoms defining a dihedral angle coordinate along the potential energy surface.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#DistanceCoordinate>
  a owl:Class;
  rdfs:subClassOf <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinate>;
  rdfs:comment "Two atoms defining a distance coordinate along the potential energy surface.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#PotentialEnergySurfaceScan>
  a owl:Class;
  rdfs:subClassOf _:1142dc, _:1142ec, _:1142fc, _:11430c;
  rdfs:comment "A scan of potential energy surface on a molecular system along defined scan coordinates.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl>;
  rdfs:label "PESScan" .

_:1142dc a owl:Restriction;
  owl:onProperty <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasFragment>;
  owl:allValuesFrom <http://www.theworldavatar.com/ontology/ontospecies/OntoSpecies.owl#Species> .

_:1142ec a owl:Restriction;
  owl:onProperty <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasScanCoordinate>;
  owl:allValuesFrom <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinate> .

_:1142fc a owl:Restriction;
  owl:onProperty <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasScanPoint>;
  owl:allValuesFrom <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanPoint> .

_:11430c a owl:Restriction;
  owl:onProperty <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#onSpecies>;
  owl:allValuesFrom <http://www.theworldavatar.com/ontology/ontospecies/OntoSpecies.owl#Species> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinate>
  a owl:Class;
  rdfs:subClassOf _:11431c;
  rdfs:comment "The atoms defining a path along the potential energy surface.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

_:11431c a owl:Restriction;
  owl:onProperty <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasScanAtom>;
  owl:allValuesFrom <http://purl.org/gc/Atom> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinateValue>
  a owl:Class;
  rdfs:comment "Value of an actual scan coordinate at a given point on a potential energy surface.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

<http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanPoint> a owl:Class;
  rdfs:subClassOf _:11432c, _:11433c;
  rdfs:comment "A single point on potential energy surface.";
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl> .

_:11432c a owl:Restriction;
  owl:onProperty <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasCalculation>;
  owl:allValuesFrom <http://www.theworldavatar.com/ontology/ontocompchem/ontocompchem.owl#GaussianCalculation> .

_:11433c a owl:Restriction;
  owl:onProperty <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#hasScanCoordinateValue>;
  owl:allValuesFrom <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#ScanCoordinateValue> .

<http://www.theworldavatar.com/ontology/ontospecies/OntoSpecies.owl#Species> a owl:Class;
  rdfs:isDefinedBy <http://www.theworldavatar.com/ontology/ontospecies/OntoSpecies.owl> .