removed id from the DataSeriesType

removed units from the DataListType and LinearSequenceType to avoid duplicates, their parent type includes units removed the extension of PrimaryType from the LinearSequenceType Merged DataTableType and DataSeriesType into DataSeriesType Removed id attribute from the DataSeriesType ErrorList of DataSeriesType is now called Error, the same as was in the DataTableType Error of DataSeriesType, of type "xs:double" becomes "ErrorValue" Description element of the DataTableType is omitted, since merged DataSeriesType inherits Comments element from the PrimaryType Positive* and Negative* error elements are added for ErrorList, ErrorFile and ErrorValue, like it was in the DataTableType So, there is a choice of * ErrorList * ErrorFile * ErrorValue * NegativeErrorList and PositiveErrorList * NegativeErrorFile and PositiveErrorFile * NegativeErrorValue and PositiveErrorValue Exactly one element or pair of elements may be present. Removed DataTableType as obsolete Moved some atom-specific types from typesAttributes.xsd to statesAtoms.xsd
misdoro · Oct 31, 2011 · aeb186a · aeb186a
1 parent ab0bb2e
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diff --git a/examples/readme.txt b/examples/readme.txt
@@ -0,0 +1 @@
+For the examples please see the tests/valid/ folder 
diff --git a/statesAtoms.xsd b/statesAtoms.xsd
@@ -407,4 +407,158 @@
 			</xs:element>
 		</xs:sequence>
 	</xs:complexType>
+		<xs:complexType name="jjCouplingType">
+		<xs:sequence>
+			<xs:element name="j" type="AngularMomentumType" minOccurs="2" maxOccurs="unbounded">
+				<xs:annotation>
+					<xs:documentation>Value of the total angular momentum</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+		</xs:sequence>
+	</xs:complexType>
+	<xs:complexType name="jKCouplingType">
+		<xs:all>
+			<xs:element name="j" type="AngularMomentumType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Value of the total angular momentum of the core</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="S2" type="AngularMomentumType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Spin of the external electron(s)</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="K" type="AngularMomentumType">
+				<xs:annotation>
+					<xs:documentation>Value of the K-number (j + orbital angular momentum of the external electron(s))</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+		</xs:all>
+	</xs:complexType>
+	<xs:complexType name="LKCouplingType">
+		<xs:all>
+			<xs:element name="L" type="OrbitalAngularMomentumType">
+				<xs:annotation>
+					<xs:documentation>Value of the sum of orbital angular momenta of the core and external electron </xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="K" type="AngularMomentumType">
+				<xs:annotation>
+					<xs:documentation>Value of the K-number (L + spin of the core)</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="S2" type="AngularMomentumType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Spin of the external electron(s)</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+		</xs:all>
+	</xs:complexType>
+	<xs:complexType name="LSCouplingType">
+		<xs:all>
+			<xs:element name="L" type="OrbitalAngularMomentumType">
+				<xs:annotation>
+					<xs:documentation>Orbital angular momentum of the term in LS-coupling</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="S" type="AngularMomentumType">
+				<xs:annotation>
+					<xs:documentation>Spin angular momentum of the term in LS-coupling</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="Multiplicity" type="xs:positiveInteger" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>2S+1</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="Seniority" type="xs:nonNegativeInteger" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Seniority number</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+		</xs:all>
+	</xs:complexType>
+	<xs:complexType name="MixingCoefficientType">
+		<xs:simpleContent>
+			<xs:extension base="xs:double">
+				<xs:attribute name="mixingClass" type="MixingClassType" use="required">
+					<xs:annotation>
+						<xs:documentation>Indicator of whether amplitude or amplitude squared is given</xs:documentation>
+					</xs:annotation>
+				</xs:attribute>
+			</xs:extension>
+		</xs:simpleContent>
+	</xs:complexType>
+	<xs:complexType name="OrbitalAngularMomentumType">
+		<xs:annotation>
+			<xs:documentation>non-negative integer (and a symbol)</xs:documentation>
+		</xs:annotation>
+		<xs:all>
+			<xs:element name="Value" type="xs:nonNegativeInteger">
+				<xs:annotation>
+					<xs:documentation>Value of the orbital angular momentum</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="Symbol" type="OrbitalAngularMomentumSymbolType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Symbol of the orbital angular momentum</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+		</xs:all>
+	</xs:complexType>
+	<xs:complexType name="TermType">
+		<xs:annotation>
+			<xs:documentation>Complex term for atomic term in different couplings (e.g., LS or jj).</xs:documentation>
+		</xs:annotation>
+		<xs:sequence>
+			<xs:element name="LS" type="LSCouplingType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Term in LS-coupling</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="jj" type="jjCouplingType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Term in jj-coupling</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="J1J2" type="jjCouplingType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Term in J1J2-coupling</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="jK" type="jKCouplingType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Term in jK-coupling</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="LK" type="LKCouplingType" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Term in LK-coupling</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+			<xs:element name="TermLabel" type="xs:string" minOccurs="0">
+				<xs:annotation>
+					<xs:documentation>Arbitrary term label</xs:documentation>
+				</xs:annotation>
+			</xs:element>
+		</xs:sequence>
+	</xs:complexType>
+	<xs:simpleType name="PrincipalQuantumNumberType">
+		<xs:annotation>
+			<xs:documentation>Principal quantum number (positive integer)</xs:documentation>
+		</xs:annotation>
+		<xs:restriction base="xs:positiveInteger"/>
+	</xs:simpleType>
+	<xs:simpleType name="OrbitalAngularMomentumSymbolType">
+		<xs:restriction base="xs:string">
+			<xs:length value="1"/>
+			<xs:pattern value="\w"/>
+		</xs:restriction>
+	</xs:simpleType>
+	<xs:simpleType name="MixingClassType">
+		<xs:restriction base="xs:token">
+			<xs:enumeration value="squared"/>
+			<xs:enumeration value="signed"/>
+		</xs:restriction>
+	</xs:simpleType>
 </xs:schema>
diff --git a/tests/valid/azulene-working.xml b/tests/valid/azulene-working.xml
@@ -148,34 +148,34 @@
 <Processes>
 <Radiative>
 
-<CrossSection id="Pazulene-paxs">
+<AbsorptionCrossSection id="Pazulene-paxs">
     <SourceRef>B_TCSD1</SourceRef>
     <Description>Photoabsorption cross section of azulene</Description>
 
-    <X parameter="photon energy" units="eV" id="D-eV-series1">
-        <LinearSequence n="601" units="eV" a0="0." a1="0.05"/>
+    <X parameter="photon energy" units="eV">
+        <LinearSequence n="601" a0="0." a1="0.05"/>
     </X>
     <Y parameter="sigma" units="Mb">
-        <DataList n="601" units="Mb">
+        <DataList n="601">
             0 -1.3588884e-05 0.00029940086 0.0018259565 0.0054406393 0.011262775 0.018336251 0.025338665 0.032004679 0.039864966 0.051084147 0.065987712 0.081678409 0.09371809 0.099963929 0.10291035 0.10758306 0.11625747 0.12516238 0.12740494 0.12043208 0.11084592 0.11046377 0.12554775 0.14897711 0.16436011 0.16061415 0.14440384 0.1374139 0.15832874 0.20470604 0.2526533 0.27741062 0.27771758 0.28052699 0.3186983 0.39992362 0.49645949 0.56896393 0.60618717 0.64412678 0.74282715 0.93612646 1.1966536 1.4484091 1.6188964 1.6873697 1.6885976 1.6720207 1.6571269 1.6282927 1.5721101 1.5154844 1.518951 1.6235411 1.801156 1.9639469 2.036133 2.0272987 2.0340249 2.1572305 2.4047049 2.6732823 2.8392317 2.8819624 2.9224284 3.1254693 3.542831 4.0433272 4.4118493 4.5451672 4.5678416 4.7457886 5.2557527 6.0168756 6.7563905 7.2750338 7.6759932 8.3255945 9.5479692 11.32364 13.302365 15.175049 17.089061 19.680657 23.599508 28.900871 34.932644 41.025163 47.572665 56.547935 70.670085 91.390934 116.91093 141.77407 158.75026 162.21234 151.05084 129.30243 104.04467 81.868442 66.094473 56.275699 49.918479 44.898718 40.834071 38.680433 39.245903 42.02496 45.297205 47.29237 47.369595 46.249692 45.211032 45.018654 45.492737 45.979955 46.179694 46.513931 47.701314 49.955439 52.578719 54.366619 54.50078 53.161085 51.319625 49.893164 48.98809 47.892448 45.815244 42.721027 39.520448 37.431748 37.04041 37.849235 38.698961 38.709845 37.966449 37.388411 37.910098 39.651411 41.745794 42.940721 42.469429 40.511637 37.937768 35.614527 33.862255 32.466118 31.150724 30.059385 29.814889 31.110321 34.159298 38.424865 42.814829 46.196747 47.902396 47.95574 46.962257 45.774241 45.106162 45.248632 45.980738 46.727954 46.917292 46.360657 45.424689 44.830918 45.166202 46.422599 47.919043 48.716018 48.266803 46.844264 45.418469 45.057026 46.271714 48.760837 51.685674 54.216908 55.928375 56.805219 56.983946 56.545561 55.566237 54.327365 53.391213 53.355687 54.419308 56.120749 57.53319 57.839972 56.888344 55.307896 54.103635 54.036461 55.245991 57.345791 59.830194 62.412504 65.036157 67.635809 69.962449 71.708125 72.854505 73.910552 75.749011 79.075281 83.891336 89.364384 94.227271 97.442426 98.680676 98.328783 97.098728 95.575282 94.024579 92.5135 91.152866 90.208995 90.000376 90.697797 92.218572 94.300006 96.675819 99.204712 101.86773 104.67066 107.54848 110.3355 112.78112 114.57999 115.4069 114.99844 113.29272 110.54928 107.34568 104.38089 102.17506 100.85332 100.16494 99.714771 99.23464 98.689713 98.177569 97.748842 97.345288 96.9095 96.549667 96.560277 97.234283 98.600295 100.3351 101.97684 103.29671 104.54513 106.3267 109.18246 113.16569 117.75223 122.16243 125.85438 128.82254 131.49354 134.32742 137.43918 140.51958 143.08144 144.81354 145.77768 146.33809 146.926 147.83534 149.16407 150.87868 152.89228 155.08937 157.32092 159.42664 161.31161 163.00866 164.66872 166.47099 168.52971 170.87848 173.52983 176.53059 179.92249 183.61822 187.31032 190.52804 192.84074 194.08865 194.46114 194.37651 194.27473 194.49352 195.31197 197.06595 200.16267 204.89118 211.14572 218.28238 225.28147 231.14929 235.31362 237.74702 238.75975 238.65621 237.51433 235.23752 231.78591 227.37352 222.4694 217.6315 213.33106 209.90835 207.63081 206.75126 207.44129 209.64931 213.01495 216.95135 220.86725 224.37558 227.32851 229.69313 231.39004 232.25824 232.17117 231.17856 229.53764 227.58426 225.55734 223.53104 221.49739 219.49469 217.64335 216.02416 214.52863 212.84497 210.64203 207.83551 204.70257 201.73975 199.35516 197.64015 196.39761 195.39817 194.62706 194.3111 194.69332 195.76334 197.17845 198.45604 199.28265 199.68243 199.9223 200.25268 200.71404 201.15711 201.42931 201.53688 201.61627 201.77433 201.95214 201.97848 201.76482 201.46663 201.42822 201.93348 202.96816 204.20224 205.2329 205.90463 206.44612 207.32275 208.92453 211.34036 214.3683 217.71748 221.19141 224.7012 228.13416 231.2382 233.66794 235.16801 235.72962 235.57193 234.95251 233.97491 232.56448 230.62464 228.23331 225.681 223.31565 221.31325 219.58414 217.88322 216.03155 214.04963 212.10137 210.32068 208.6922 207.10066 205.49449 203.99443 202.82657 202.12776 201.80177 201.55261 201.09015 200.32439 199.39325 198.51114 197.78488 197.16894 196.59039 196.10148 195.89582 196.14044 196.76751 197.42692 197.66177 197.1932 196.08037 194.63233 193.14613 191.69491 190.12503 188.24307 186.00936 183.56352 181.07158 178.55549 175.87623 172.88524 169.61363 166.31129 163.29433 160.73104 158.54241 156.5089 154.46186 152.40494 150.44351 148.6255 146.84701 144.93351 142.81842 140.65836 138.75675 137.35287 136.45488 135.86539 135.3711 134.92997 134.68861 134.81549 135.30619 135.93286 136.38884 136.49245 136.27396 135.882 135.40505 134.78966 133.92558 132.81381 131.64321 130.68939 130.10993 129.82568 129.58966 129.20125 128.66774 128.17828 127.92104 127.90658 127.96297 127.90439 127.71033 127.54697 127.61327 127.94251 128.35887 128.62376 128.65596 128.62193 128.81658 129.4338 130.4297 131.58365 132.69736 133.74484 134.83806 136.05678 137.30439 138.34054 138.95593 139.14216 139.08472 138.99142 138.90471 138.67275 138.09577 137.12036 135.89872 134.65586 133.49861 132.32929 130.95948 129.30831 127.50127 125.78608 124.32516 123.0707 121.8312 120.47529 119.08224 117.90827 117.18436 116.92719 116.93202 116.94271 116.84711 116.72128 116.69092 116.75714 116.74177 116.42676 115.74843 114.87218 114.06653 113.49292 113.08695 112.64352 112.01813 111.2662 110.58634 110.13412 109.86949 109.59161 109.12041 108.46221 107.79907 107.31407 107.00627 106.6727 106.0741 105.14102 104.03419 103.00595 102.19134 101.51218 100.78125 99.900231 98.968287 98.197874 97.716499 97.440926 97.136888 96.617207 95.897102 95.161813 94.585202 94.163573 93.718127 93.069037 92.216011 91.358229 90.734677 90.425554 90.294572 90.123052 89.809721 89.453876 89.246355 89.272551 89.412606 89.43229 89.184998 88.73871 88.310752 88.067339 87.973567 87.828133 87.453043 86.863078 86.261332 85.862827 85.711649 85.651354 85.4787 85.134709 84.75629 84.540353 84.551256 84.649785 84.611003
         </DataList>
-        <Error>1.e-7</Error>
+        <ErrorValue>1.e-7</ErrorValue>
     </Y>
 
     <Species>
         <SpeciesRef>X-CUFNKYGDVFVPHO-UHFFFAOYAT</SpeciesRef>
     </Species>
 
-</CrossSection>
+</AbsorptionCrossSection>
 
-<CrossSection id="Pir">
+    <AbsorptionCrossSection id="Pir">
     <SourceRef>B_NIST1</SourceRef>
 
     <Description>The IR transmittance cross section of azulene from the NIST Standard Reference Data Program Collection</Description>
     <!--<ResourceURI name="IR spectrum of azulene at NIST">http://webbook.nist.gov/cgi/cbook.cgi?ID=C275514&amp;Units=SI&amp;Mask=80#IR-Spec</ResourceURI>-->
 
     <X parameter="wavenumber" units="1/cm">
-        <LinearSequence n="880" units="1/cm" a0="450." a1="4"/>
+        <LinearSequence n="880" a0="450." a1="4"/>
     </X>
     <Y parameter="sigma" units="undef">
         <DataList n="880">
@@ -220,7 +220,7 @@
         </Modes>
     </BandAssignment>
 
-</CrossSection>
+</AbsorptionCrossSection>
 </Radiative>
 </Processes>
 </XSAMSData>
diff --git a/tests/valid/collisioninducedcrossections.xml b/tests/valid/collisioninducedcrossections.xml
@@ -40,7 +40,7 @@
 <CollisionInducedAbsorptionCrossSection envRef="EHIT-512" id="PHIT-CIA-0">
     <Description>The collision-induced absorption cross section for He-H at 1500.0 K</Description>
     <X parameter="nu" units="1/cm">
-        <LinearSequence n="10951" units="1/cm" a0="50.000000" a1="1.000000"/>
+        <LinearSequence n="10951" a0="50.000000" a1="1.000000"/>
     </X>
     <Y parameter="alpha" units="cm5">
     <DataFile>He-H_1500.0K_50-11000.alpha</DataFile>
@@ -51,7 +51,7 @@
 <CollisionInducedAbsorptionCrossSection envRef="EHIT-513" id="PHIT-CIA-1">
     <Description>The collision-induced absorption cross section for He-H at 2250.0 K</Description>
     <X parameter="nu" units="1/cm">
-        <LinearSequence n="10951" units="1/cm" a0="50.000000" a1="1.000000"/>
+        <LinearSequence n="10951" a0="50.000000" a1="1.000000"/>
     </X>
     <Y parameter="alpha" units="cm5">
     <DataFile>He-H_2250.0K_50-11000.alpha</DataFile>
@@ -62,7 +62,7 @@
 <CollisionInducedAbsorptionCrossSection envRef="EHIT-514" id="PHIT-CIA-2">
     <Description>The collision-induced absorption cross section for He-H at 3000.0 K</Description>
     <X parameter="nu" units="1/cm">
-        <LinearSequence n="10951" units="1/cm" a0="50.000000" a1="1.000000"/>
+        <LinearSequence n="10951" a0="50.000000" a1="1.000000"/>
     </X>
     <Y parameter="alpha" units="cm5">
     <DataFile>He-H_3000.0K_50-11000.alpha</DataFile>
@@ -71,5 +71,33 @@
     <Species>XHIT-YZCKVEUIGOORGS-UHFFFAOYSA-N</Species>
 </CollisionInducedAbsorptionCrossSection>
 </Radiative>
+    <Collisions>
+        <CollisionalTransition id="PHIT-C-CIA-0">
+            <ProcessClass></ProcessClass>
+            <Reactant><SpeciesRef>XHIT-SWQJXJOGLNCZEY-UHFFFAOYSA-N</SpeciesRef></Reactant>
+            <Reactant><SpeciesRef>XHIT-SWQJXJOGLNCZEY-UHFFFAOYSA-N</SpeciesRef></Reactant>
+            <DataSets>
+                <DataSet dataDescription="crossSection">
+                    <Comments>The collision-induced absorption cross section for He-H at 2250.0 K</Comments>
+                    <TabulatedData>
+                        <DataXY>
+                            <X parameter="nu" units="1/cm">
+                                <LinearSequence n="10951" a0="50.000000" a1="1.000000"/>
+                                <NegativeErrorValue>
+                                    0.2
+                                </NegativeErrorValue>
+                                <PositiveErrorValue>
+                                    0.5
+                                </PositiveErrorValue>
+                            </X>
+                            <Y parameter="alpha" units="cm5">
+                                <DataFile>He-H_2250.0K_50-11000.alpha</DataFile>
+                            </Y>
+                        </DataXY>
+                    </TabulatedData>
+                </DataSet>
+            </DataSets>
+        </CollisionalTransition>
+    </Collisions>
 </Processes>
 </XSAMSData>
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		For the examples please see the tests/valid/ folder