element <atom> (global)

Namespace:	http://www.xml-cml.org/schema/cml2/react
Type:	anonymous complexType
Content:	complex, 24 attributes, 8 elements
Defined:	globally in cmlreact.xsd; see XML source
Includes:	definitions of 8 elements
Used:	at 5 locations

XML Representation Summary

<atom

convention	=	xsd:string
count	=	xsd:double
dictRef	=	xsd:string
elementType	=	(("Ac" \| "Al" \| "Ag" \| "Am" \| "Ar" \| "As" \| "At" \| "Au" \| "B" \| "Ba" \| "Bh" \| "Bi" \| "Be" \| "Bk" \| "Br" \| "C" \| "Ca" \| "Cd" \| "Ce" \| "Cf" \| "Cl" \| "Cm" \| "Co" \| "Cr" \| "Cs" \| "Cu" \| "Db" \| "Dy" \| "Er" \| "Es" \| "Eu" \| "F" \| "Fe" \| "Fm" \| "Fr" \| "Ga" \| "Gd" \| "Ge" \| "H" \| "He" \| "Hf" \| "Hg" \| "Ho" \| "Hs" \| "I" \| "In" \| "Ir" \| "K" \| "Kr" \| "La" \| "Li" \| "Lr" \| "Lu" \| "Md" \| "Mg" \| "Mn" \| "Mo" \| "Mt" \| "N" \| "Na" \| "Nb" \| "Nd" \| "Ne" \| "Ni" \| "No" \| "Np" \| "O" \| "Os" \| "P" \| "Pa" \| "Pb" \| "Pd" \| "Pm" \| "Po" \| "Pr" \| "Pt" \| "Pu" \| "Ra" \| "Rb" \| "Re" \| "Rf" \| "Rh" \| "Rn" \| "Ru" \| "S" \| "Sb" \| "Sc" \| "Se" \| "Sg" \| "Si" \| "Sm" \| "Sn" \| "Sr" \| "Ta" \| "Tb" \| "Tc" \| "Te" \| "Th" \| "Ti" \| "Tl" \| "Tm" \| "U" \| "Uun" \| "Uuu" \| "Uub" \| "Uut" \| "Uuq" \| "Uup" \| "Uuh" \| "Uus" \| "Uuo" \| "V" \| "W" \| "Xe" \| "Y" \| "Yb" \| "Zn" \| "Zr" \| "Dummy" \| "Du" \| "R") \| xsd:string)
formalCharge	=	xsd:integer
hydrogenCount	=	xsd:nonNegativeInteger
id	=	xsd:string
isotope	=	xsd:float
isotopeListRef	=	xsd:QName
isotopeNumber	=	xsd:positiveInteger
isotopeRef	=	xsd:QName
occupancy	=	xsd:float
ref	=	xsd:string
role	=	xsd:string
spinMultiplicity	=	xsd:positiveInteger
title	=	xsd:string
x2	=	xsd:float
x3	=	xsd:float
xFract	=	xsd:float
y2	=	xsd:float
y3	=	xsd:float
yFract	=	xsd:float
z3	=	xsd:float
zFract	=	xsd:float

Content:

</atom>

Content model elements (8):

array, atomParity, atomType, electron, label, matrix, name, scalar

Included in content model of elements (5):

arg, atomArray, atomType, peak, peakGroup

Known Usage Locations

Within anonymous complexTypes of elements (5):
arg [ref], atomArray [ref], atomType [ref], peak [ref], peakGroup [ref]

Annotation

<h:div class="summary">An atom.</h:div> <h:div documentation="general">Usually within an _atomArray_.</h:div> <h:div class="example" href="atom1.xml"/>

XML Source (see within schema source)

<xsd:element id="el.atom" name="atom">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">An atom.</h:div>

<h:div documentation="general">Usually within an _atomArray_.</h:div>

<h:div class="example" href="atom1.xml"/>

</xsd:documentation>

<xsd:appinfo/>

</xsd:annotation>

<xsd:complexType>

<xsd:choice>

<xsd:choice maxOccurs="unbounded" minOccurs="0">

<xsd:annotation>

<xsd:documentation>

<h:div class="general">

<h:p>The main content model of the atom.</h:p>

<h:ul>

<h:li>

<h:b>name</h:b>

can be used for atom labels, etc. More than one name can be used if required.

</h:li>

<h:li>

<h:b>scalar</h:b>

contains any scalar properties of the atom (examples are chemical shift, B-value, etc.) linked through

<h:tt>dictRef</h:tt>

(CmlDictRefType).

</h:li>

<h:li>

<h:b>array</h:b>

contains any properties of the atom describable by a homogeneous array linked through

<h:tt>dictRef</h:tt>

(CmlDictRefType).

</h:li>

<h:li>

<h:b>matrix</h:b>

contains any properties of the atom describable by a homogeneous matrix linked through

<h:tt>dictRef</h:tt>

(CmlDictRefType). An example is the polarizability tensor

</h:li>

<h:li>

<h:b>atomParity</h:b>

(CmlAtomParityElement) the required way of defining atom-based chirality

</h:li>

<h:li>

<h:b>electron</h:b>

a away of associating electron(s) with the atom

</h:li>

</h:ul>

</h:div>

</xsd:documentation>

</xsd:annotation>

<xsd:element ref="name"/>

<xsd:element ref="label"/>

<xsd:element ref="atomType"/>

<xsd:element ref="array"/>

<xsd:element ref="matrix"/>

<xsd:element ref="scalar"/>

<xsd:element ref="atomParity"/>

<xsd:element ref="electron"/>

</xsd:choice>

<xsd:attributeGroup ref="id"/>

<xsd:attributeGroup ref="count">

<xsd:annotation>

<xsd:documentation>

<h:div class="specific">

Most useful in _formula_ but possibly useful in _atomArray_ where coordinates and connectivity is not defined. No formal default, but assumed to be 1.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attributeGroup>

<xsd:attributeGroup ref="elementType"/>

<xsd:attributeGroup ref="formalCharge"/>

<xsd:attributeGroup ref="hydrogenCount"/>

<xsd:attributeGroup ref="isotope"/>

<xsd:attributeGroup ref="isotopeNumber"/>

<xsd:attributeGroup ref="isotopeRef"/>

<xsd:attributeGroup ref="isotopeListRef"/>

<xsd:attributeGroup ref="occupancy"/>

<xsd:attributeGroup ref="spinMultiplicity"/>

<xsd:attributeGroup ref="x2"/>

<xsd:attributeGroup ref="y2"/>

<xsd:attributeGroup ref="x3"/>

<xsd:attributeGroup ref="y3"/>

<xsd:attributeGroup ref="z3"/>

<xsd:attributeGroup ref="xFract"/>

<xsd:attributeGroup ref="yFract"/>

<xsd:attributeGroup ref="zFract"/>

<xsd:attributeGroup ref="title"/>

<xsd:attributeGroup ref="convention"/>

<xsd:attributeGroup ref="dictRef"/>

<xsd:attributeGroup ref="ref"/>

<xsd:attributeGroup ref="role">

<xsd:annotation>

<xsd:documentation>

<h:div class="specific">

This can be used to describe the purpose of atoms whose _elementType_s are __dummy__ or __locant__. Vocabulary not controlled.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attributeGroup>

</xsd:complexType>

</xsd:element>

Attribute Detail (all declarations; 24/24)

convention

Type:	namespaceRefType
Use:	optional
Defined:	locally within convention attributeGroup

<h:div class="summary">A reference to a convention.</h:div> <h:div class="description">There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for <h:tt>molecule</h:tt> would by default extend to its <h:tt>bond</h:tt> and <h:tt>atom</h:tt> children. This can be overwritten if necessary by an explicit <h:tt>convention</h:tt>. <h:p>It may be useful to create conventions with namespaces (e.g. <h:tt>iupac:name</h:tt>). Use of <h:tt>convention</h:tt> will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes.</h:p> <h:p>There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.</h:p> </h:div> <h:div class="example" href="convGroup1.xml" id="ex"/>

XML Source (see within schema source)

<xsd:attribute id="att.convention" name="convention" type="namespaceRefType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A reference to a convention.</h:div>

<h:div class="description">

There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements,
so that a convention for

<h:tt>molecule</h:tt>

would by default extend to its

<h:tt>bond</h:tt>

and

<h:tt>atom</h:tt>

children. This can be overwritten
if necessary by an explicit

<h:tt>convention</h:tt>

<h:p>

It may be useful to create conventions with namespaces (e.g.

<h:tt>iupac:name</h:tt>

).
Use of

<h:tt>convention</h:tt>

will normally require non-STMML semantics, and should be used with
caution. We would expect that conventions prefixed with "ISO" would be useful,
such as ISO8601 for dateTimes.

</h:p>

<h:p>

There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.

</h:p>

</h:div>

<h:div class="example" href="convGroup1.xml" id="ex"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

count

Type:	positiveNumberType
Use:	optional
Defined:	locally within count attributeGroup

<h:div class="summary">The count of the object.</h:div> <h:div class="description">No fixed semantics or default, normally integral. It is presumed that the element can be multiplied by the count value.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.count" name="count" type="positiveNumberType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">The count of the object.</h:div>

<h:div class="description">

No fixed semantics or default, normally integral. It is presumed that the element can be multiplied by the count value.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

dictRef

Type:	namespaceRefType
Use:	optional
Defined:	locally within dictRef attributeGroup

<h:div class="summary">A reference to a dictionary entry.</h:div> <h:div class="description">Elements in data instances such as _scalar_ may have a <h:tt>dictRef</h:tt> attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing _entry_ elements and validated against STMML Schema. <h:p>Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used.</h:p> <h:p>This attribute can also be used on _dictionary_ elements to define the namespace prefix</h:p> </h:div> <h:div class="example" href="dictRefGroup1.xml"/>

XML Source (see within schema source)

<xsd:attribute id="att.dictRef" name="dictRef" type="namespaceRefType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A reference to a dictionary entry.</h:div>

<h:div class="description">

Elements in data instances such as _scalar_ may have a

<h:tt>dictRef</h:tt>

attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing _entry_ elements and validated against STMML Schema.

<h:p>

Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used.

</h:p>

<h:p>

This attribute can also be used on _dictionary_ elements to define the namespace prefix

</h:p>

</h:div>

<h:div class="example" href="dictRefGroup1.xml"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

elementType

Type:	elementTypeType
Use:	optional
Defined:	locally within elementType attributeGroup

<h:div class="summary">The identity of a chemical element.</h:div> <h:div class="description">Normally mandatory on _atom_, _isotope_, etc.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.elementType" name="elementType" type="elementTypeType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">The identity of a chemical element.</h:div>

<h:div class="description">Normally mandatory on _atom_, _isotope_, etc.</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

formalCharge

Type:	formalChargeType
Use:	optional
Defined:	locally within formalCharge attributeGroup

<h:div class="summary">The formalCharge on the object.</h:div> <h:div class="description">NOT the calculated charge or oxidation state. No formal default, but assumed to be zero if omitted. It may become good practice to include it.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.formalCharge" name="formalCharge" type="formalChargeType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">The formalCharge on the object.</h:div>

<h:div class="description">

NOT the calculated charge or oxidation state. No formal default, but assumed to be zero if omitted. It may become good practice to include it.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

hydrogenCount

Type:	hydrogenCountType
Use:	optional
Defined:	locally within hydrogenCount attributeGroup

<h:div class="summary">Number of hydrogens.</h:div> <h:div class="description">The total number of hydrogens bonded to the atom or molecule. It is preferable to include hydrogens explicitly, and where this is done their count represents the minimum (and may thus override this attribute). It is dangerous to use this attribute for electron-deficient molecules (e.g. diborane) or hydrogen bonds. There is NO DEFAULT and the absence of this attribute must not be given any meaning.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.hydrogenCount" name="hydrogenCount" type="hydrogenCountType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Number of hydrogens.</h:div>

<h:div class="description">

The total number of hydrogens bonded to the atom or molecule. It is preferable to include hydrogens explicitly, and where this is done their count represents the minimum (and may thus override this attribute). It is dangerous to use this attribute for electron-deficient molecules (e.g. diborane) or hydrogen bonds. There is NO DEFAULT and the absence of this attribute must not be given any meaning.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Type:	idType
Use:	optional
Defined:	locally within id attributeGroup

<h:div class="summary">An attribute providing a unique ID for an element.</h:div> <h:div class="description"/>

XML Source (see within schema source)

<xsd:attribute id="att.id" name="id" type="idType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">

An attribute providing a unique ID for an element.

</h:div>

<h:div class="description"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

isotope

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within isotope attributeGroup

<h:div class="summary">The isotope for an element.</h:div> <h:div class="description">A real number describing the isotope. Probably obsolet.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.isotope" name="isotope" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">The isotope for an element.</h:div>

<h:div class="description">

A real number describing the isotope. Probably obsolet.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

isotopeListRef

Type:	xsd:QName, predefined
Use:	optional
Defined:	locally within isotopeListRef attributeGroup

<h:div class="summary">Reference to a description of the isotopic composition of an atom.</h:div> <h:div class="description">Used when more than one atom shares the same isotopic composition (e.g. when H/D have been scrambled over some or all of the atoms in a molecule..</h:div> <h:div class="example" href="isotope1.xml"/>

XML Source (see within schema source)

<xsd:attribute id="att.isotopeListRef" name="isotopeListRef" type="xsd:QName">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">

Reference to a description of the isotopic composition of an atom.

</h:div>

<h:div class="description">

Used when more than one atom shares the same isotopic composition (e.g. when H/D have been scrambled over some or all of the atoms in a molecule..

</h:div>

<h:div class="example" href="isotope1.xml"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

isotopeNumber

Type:	xsd:positiveInteger, predefined
Use:	optional
Defined:	locally within isotopeNumber attributeGroup

<h:div class="summary">The integer number for an isotope.</h:div> <h:div class="description">The number representing the isotope. By default it does not point to a fuller description of the isotope (use isotopeRef).</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.isotopeNumber" name="isotopeNumber" type="xsd:positiveInteger">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">The integer number for an isotope.</h:div>

<h:div class="description">

The number representing the isotope. By default it does not point to a fuller description of the isotope (use isotopeRef).

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

isotopeRef

Type:	xsd:QName, predefined
Use:	optional
Defined:	locally within isotopeRef attributeGroup

<h:div class="summary">Reference to a fuller description of the isotope.</h:div> <h:div class="general">The description may be found in an external collection (e.g. IUPAC) or within the current document.</h:div> <h:div class="example" href="isotope2.xml"/>

XML Source (see within schema source)

<xsd:attribute id="att.isotopeRef" name="isotopeRef" type="xsd:QName">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Reference to a fuller description of the isotope.</h:div>

<h:div class="general">

The description may be found in an external collection (e.g. IUPAC) or within the current document.

</h:div>

<h:div class="example" href="isotope2.xml"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

occupancy

Type:	occupancyType
Use:	optional
Defined:	locally within occupancy attributeGroup

<h:div class="summary">Occupancy for an atom.</h:div> <h:div class="description">Normally only found in crystallography. Defaults to 1.0. The occupancy is required to calculate the molecular formaula from the atoms.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.occupancy" name="occupancy" type="occupancyType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Occupancy for an atom.</h:div>

<h:div class="description">

Normally only found in crystallography. Defaults to 1.0. The occupancy is required to calculate the molecular formaula from the atoms.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

ref

Type:	refType
Use:	optional
Defined:	locally within ref attributeGroup

<h:div class="summary">A reference to an element of given type.</h:div> <h:div class="description"> <h:tt>ref</h:tt> modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.<br/> When referring to an element most of the "data" such as attribute values and element content will be on the full instantiated element. Therefore ref (and possibly id) will normally be the only attributes on the pointing element. However there may be some attributes (title, count, etc.) which have useful semantics, but these are element-specific</h:div> <h:div class="example" href="refGroup1.xml"/>

XML Source (see within schema source)

<xsd:attribute id="att.ref" name="ref" type="refType">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A reference to an element of given type.</h:div>

<h:div class="description">

<h:tt>ref</h:tt>

modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.

When referring to an element most of the "data" such as attribute values and element content will be on the full instantiated element. Therefore ref (and possibly id) will normally be the only attributes on the pointing element. However there may be some attributes (title, count, etc.) which have useful semantics, but these are element-specific

</h:div>

<h:div class="example" href="refGroup1.xml"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

role

Type:	xsd:string, predefined
Use:	optional
Defined:	locally within role attributeGroup

<h:div class="summary">Role of the object.</h:div> <h:div class="description">How the object functions or its position in the architecture. No controlled vocabulary.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.role" name="role" type="xsd:string">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Role of the object.</h:div>

<h:div class="description">

How the object functions or its position in the architecture. No controlled vocabulary.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

spinMultiplicity

Type:	xsd:positiveInteger, predefined
Use:	optional
Defined:	locally within spinMultiplicity attributeGroup

<h:div class="summary">Spin multiplicity.</h:div> <h:div class="description">Normally for a molecule. This attribute gives the spin multiplicity of the molecule and is independent of any atomic information. No default, and it may take any positive integer value (though values are normally between 1 and 5.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.spinMultiplicity" name="spinMultiplicity" type="xsd:positiveInteger">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Spin multiplicity.</h:div>

<h:div class="description">

Normally for a molecule. This attribute gives the spin multiplicity of the molecule and is independent of any atomic information. No default, and it may take any positive integer value (though values are normally between 1 and 5.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

title

Type:	xsd:string, predefined
Use:	optional
Defined:	locally within title attributeGroup

<h:div class="summary">A title on an element.</h:div> <h:div class="description">No controlled value.</h:div> <h:div class="example" href="title1.xml"/>

XML Source (see within schema source)

<xsd:attribute id="att.title" name="title" type="xsd:string">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A title on an element.</h:div>

<h:div class="description">No controlled value.</h:div>

<h:div class="example" href="title1.xml"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within x2 attributeGroup

<h:div class="summary">x2 coordinate for an object.</h:div> <h:div class="description">Used for displaying the object in 2 dimensions. Unrelated to the 3-D coordinates for the object. The orientation of the axes matters as it can affect the chirality of object.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.x2" name="x2" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">x2 coordinate for an object.</h:div>

<h:div class="description">

Used for displaying the object in 2 dimensions. Unrelated to the 3-D coordinates for the object. The orientation of the axes matters as it can affect the chirality of object.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within x3 attributeGroup

<h:div class="summary">The x coordinate of a 3 dimensional object.</h:div> <h:div class="summary">The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.x3" name="x3" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">The x coordinate of a 3 dimensional object.</h:div>

<h:div class="summary">

The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

xFract

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within xFract attributeGroup

<h:div class="summary">Fractional x coordinate.</h:div> <h:div class="description">normally xFract, yFract and zFract should all be present or absent. If present a _crystal_ element should also occur.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.xFract" name="xFract" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Fractional x coordinate.</h:div>

<h:div class="description">

normally xFract, yFract and zFract should all be present or absent. If present a _crystal_ element should also occur.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within y2 attributeGroup

<h:div class="summary">y2 coordinate for an object.</h:div> <h:div class="description">Used for displaying the object in 2 dimensions. Unrelated to the 3-D coordinates for the object. The orientation of the axes matters as it can affect the chirality of object.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.y2" name="y2" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">y2 coordinate for an object.</h:div>

<h:div class="description">

Used for displaying the object in 2 dimensions. Unrelated to the 3-D coordinates for the object. The orientation of the axes matters as it can affect the chirality of object.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within y3 attributeGroup

<h:div class="summary">The y coordinate of a 3 dimensional object.</h:div> <h:div class="summary">The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.y3" name="y3" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">The y coordinate of a 3 dimensional object.</h:div>

<h:div class="summary">

The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

yFract

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within yFract attributeGroup

<h:div class="summary">Fractional y coordinate.</h:div> <h:div class="description">normally xFract, yFract and zFract should all be present or absent. If present a _crystal_ element should also occur.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.yFract" name="yFract" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Fractional y coordinate.</h:div>

<h:div class="description">

normally xFract, yFract and zFract should all be present or absent. If present a _crystal_ element should also occur.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within z3 attributeGroup

<h:div class="summary">The z coordinate of a 3 dimensional object.</h:div> <h:div class="summary">The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.z3" name="z3" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">The z coordinate of a 3 dimensional object.</h:div>

<h:div class="summary">

The default units are Angstrom. (The provision for other units is weak at present.) Objects are always described with a right-handed coordinate system.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

zFract

Type:	xsd:float, predefined
Use:	optional
Defined:	locally within zFract attributeGroup

XML Source (see within schema source)

<xsd:attribute id="att.zFract" name="zFract" type="xsd:float">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Fractional y coordinate.</h:div>

<h:div class="description">

normally xFract, yFract and zFract should all be present or absent. If present a _crystal_ element should also occur.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

Content Element Detail (all declarations; 8/8)

array

Type:	anonymous complexType (extension of xsd:string), simple content
Defined:	by reference within (this) atom element

XML Source (see within schema source)

<xsd:element ref="array"/>

atomParity

Type:	anonymous complexType (extension of xsd:float), simple content
Defined:	by reference within (this) atom element

XML Source (see within schema source)

<xsd:element ref="atomParity"/>

atomType

Type:	anonymous complexType, complex content
Defined:	by reference within (this) atom element

XML Source (see within schema source)

<xsd:element ref="atomType"/>

electron

Type:	anonymous complexType, empty content
Defined:	by reference within (this) atom element

XML Source (see within schema source)

<xsd:element ref="electron"/>

label

Type:	anonymous complexType, complex content
Defined:	by reference within (this) atom element

XML Source (see within schema source)

<xsd:element ref="label"/>

matrix

Type:	anonymous complexType (extension of xsd:string), simple content
Defined:	by reference within (this) atom element

XML Source (see within schema source)

<xsd:element ref="matrix"/>

name

Type:	anonymous complexType (extension of xsd:string), simple content
Defined:	by reference within (this) atom element

XML Source (see within schema source)

<xsd:element ref="name"/>

scalar

Type:	anonymous complexType (extension of xsd:string), simple content
Defined:	by reference within (this) atom element

XML Source (see within schema source)

<xsd:element ref="scalar"/>

This XML schema documentation has been generated with DocFlex/XML RE 1.8.5 using DocFlex/XML XSDDoc 2.5.0 template set.

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