PREFIX ontopesscan: <http://www.theworldavatar.com/ontology/ontopesscan/OntoPESScan.owl#>
PREFIX rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#>
PREFIX rdfs: <http://www.w3.org/2000/01/rdf-schema#>
PREFIX xsd: <http://www.w3.org/2001/XMLSchema#>

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

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

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

ontopesscan:PotentialEnergySurfaceScan a rdfs:Class ;
  rdfs:label "PESScan" ;
  rdfs:comment "A scan of potential energy surface on a molecular system along defined scan coordinates." .

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

ontopesscan:hasFittingMethod a rdf:Property ;
  rdfs:comment "A description of what method is used to fit the potential energy surface scan." ;
  rdfs:domain ontopesscan:PotentialEnergySurfaceScan ;
  rdfs:range xsd:string .

ontopesscan:hasFittingMethodSource a rdf:Property ;
  rdfs:comment "A source or provenance that provides more details on the fitting method used." ;
  rdfs:domain ontopesscan:PotentialEnergySurfaceScan ;
  rdfs:range xsd:string .

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

ontopesscan:hasScanCoordinate a rdf:Property ;
  rdfs:comment "Defines the relationship between the PESScan and ScanCoordinate." ;
  rdfs:domain ontopesscan:PotentialEnergySurfaceScan ;
  rdfs:range ontopesscan:ScanCoordinate .

ontopesscan:hasFittingParameters a rdf:Property ;
  rdfs:comment "A list of any parameters used to fit the potential energy surface scan." ;
  rdfs:domain ontopesscan:PotentialEnergySurfaceScan ;
  rdfs:range xsd:string .

ontopesscan:hasScanPoint a rdf:Property ;
  rdfs:comment "Defines the relationship between the PESScan and ScanPoint ." ;
  rdfs:domain ontopesscan:PotentialEnergySurfaceScan ;
  rdfs:range ontopesscan:ScanPoint .

ontopesscan:ScanCoordinateValue a rdfs:Class ;
  rdfs:comment "Value of an actual scan coordinate at a given point on a potential energy surface." .

<http://purl.org/gc/hasValue> a rdf:Property ;
  rdfs:domain ontopesscan:ScanCoordinateValue ;
  rdfs:range xsd:string .

<http://purl.org/gc/hasUnit> a rdf:Property ;
  rdfs:domain ontopesscan:ScanCoordinateValue ;
  rdfs:range xsd:string .

ontopesscan:AngleCoordinate a rdfs:Class ;
  rdfs:comment "Three atoms defining an angle coordinate along the potential energy surface." ;
  rdfs:subClassOf ontopesscan:ScanCoordinate .

ontopesscan:hasScanAtom a rdf:Property ;
  rdfs:comment "Defines the relationship between the ScanCoordinate and an atom." ;
  rdfs:domain ontopesscan:ScanCoordinate ;
  rdfs:range <http://purl.org/gc/Atom> .

ontopesscan:DistanceCoordinate a rdfs:Class ;
  rdfs:comment "Two atoms defining a distance coordinate along the potential energy surface." ;
  rdfs:subClassOf ontopesscan:ScanCoordinate .

ontopesscan:DihedralAngleCoordinate a rdfs:Class ;
  rdfs:comment "Four atoms defining a dihedral angle coordinate along the potential energy surface." ;
  rdfs:subClassOf ontopesscan:ScanCoordinate .

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

ontopesscan:ScanPoint a rdfs:Class ;
  rdfs:comment "A single point on potential energy surface." .

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

ontopesscan:hasInputAtomIds a rdf:Property ;
  rdfs:comment "Defines a relationship between a given ScanPoint and the atom IDs in the input file used for the scan." ;
  rdfs:domain ontopesscan:ScanPoint ;
  rdfs:range xsd:string .

ontopesscan:hasScanCoordinateValue a rdf:Property ;
  rdfs:comment "Defines the relationship between the ScanPoint and ScanCoordinateValue." ;
  rdfs:domain ontopesscan:ScanPoint ;
  rdfs:range ontopesscan:ScanCoordinateValue .

ontopesscan:ScanCoordinate a rdfs:Class ;
  rdfs:comment "The atoms defining a path along the potential energy surface." .

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