element <torsion> (global)

Namespace:	http://www.xml-cml.org/schema/cml2/react
Type:	anonymous complexType (extension of torsionAngleType)
Content:	simple, 11 attributes
Defined:	globally in cmlreact.xsd; see XML source
Used:	at 2 locations

XML Representation Summary

<torsion

atomRefs4	=	list of xsd:string
convention	=	xsd:string
dictRef	=	xsd:string
errorBasis	=	(("observedRange" \| "observedStandardDeviation" \| "observedStandardError" \| "estimatedStandardDeviation" \| "estimatedStandardError") \| xsd:string)
errorValue	=	xsd:float
id	=	xsd:string
max	=	xsd:string
min	=	xsd:string
ref	=	xsd:string
title	=	xsd:string
units	=	xsd:string

Content:

{ xsd:float }

</torsion>

Included in content model of elements (2):

molecule, zMatrix

Known Usage Locations

Within anonymous complexTypes of elements (2):
molecule [ref], zMatrix [ref]

Annotation

<h:div class="summary">A torsion angle ("dihedral") between 4 distinct atoms.</h:div> <h:div class="description"> <h:p>The atoms need not be formally bonded. It can be used for:</h:p> <h:ul> <h:li>Recording experimentally determined torsion angles (e.g. in a crystallographic paper).</h:li> <h:li>Providing the torsion component for internal coordinates (e.g. z-matrix).</h:li> </h:ul> <h:p>Note that the order of atoms is important.</h:p> </h:div> <h:div class="example" href="torsion1.xml"/>

Anonymous Type Detail

Type Derivation Tree

xsd:float (restriction)

torsionAngleType (extension)

complexType

Derivation:

extension of torsionAngleType

XML Source (see within schema source)

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

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">

A torsion angle ("dihedral") between 4 distinct atoms.

</h:div>

<h:div class="description">

<h:p>

The atoms need not be formally bonded. It can be used for:

</h:p>

<h:ul>

<h:li>

Recording experimentally determined torsion angles (e.g. in
a crystallographic paper).

</h:li>

<h:li>

Providing the torsion component for internal coordinates (e.g.
z-matrix).

</h:li>

</h:ul>

<h:p>Note that the order of atoms is important.</h:p>

</h:div>

<h:div class="example" href="torsion1.xml"/>

</xsd:documentation>

</xsd:annotation>

<xsd:complexType>

<xsd:simpleContent>

<xsd:extension base="torsionAngleType">

<xsd:attributeGroup ref="title"/>

<xsd:attributeGroup ref="id"/>

<xsd:attributeGroup ref="convention"/>

<xsd:attributeGroup ref="dictRef"/>

<xsd:attributeGroup ref="atomRefs4"/>

<xsd:attributeGroup ref="units"/>

<xsd:attributeGroup ref="errorValue"/>

<xsd:attributeGroup ref="errorBasis"/>

<xsd:attributeGroup ref="min"/>

<xsd:attributeGroup ref="max"/>

<xsd:attributeGroup ref="ref"/>

</xsd:extension>

</xsd:simpleContent>

</xsd:complexType>

</xsd:element>

Attribute Detail (all declarations; 11/11)

atomRefs4

Type:	atomRefs4Type
Use:	optional
Defined:	locally within atomRefs4 attributeGroup

<h:div class="summary">A list of 4 references to atoms.</h:div> <h:div class="description">Typically used for defining torsions and atomParities, but could also be used to define a four-centre bond.</h:div>

XML Source (see within schema source)

<xsd:attribute id="att.atomRefs4" name="atomRefs4" type="atomRefs4Type">

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">A list of 4 references to atoms.</h:div>

<h:div class="description">

Typically used for defining torsions and atomParities,
but could also be used to define a four-centre bond.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

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>

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>

errorBasis

Type:	errorBasisType
Use:	optional
Defined:	locally within errorBasis attributeGroup

<h:div class="summary">Basis of the error estimate.</h:div> <h:div class="description"/>

XML Source (see within schema source)

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

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Basis of the error estimate.</h:div>

<h:div class="description"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

errorValue

Type:	errorValueType
Use:	optional
Defined:	locally within errorValue attributeGroup

<h:div class="summary">Value of the error.</h:div> <h:div class="description">Reports the author's estimate of the error in a scalar value. Only meaningful for dataTypes mapping to real number.</h:div>

XML Source (see within schema source)

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

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Value of the error.</h:div>

<h:div class="description">

Reports the author's estimate of the error in a scalar value. Only meaningful for dataTypes mapping to real number.

</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>

max

Type:	maxType
Use:	optional
Defined:	locally within max attributeGroup

<h:div class="summary">Maximum value allowed for an element or attribute.</h:div> <h:div class="description"/>

XML Source (see within schema source)

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

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">

Maximum value allowed for an element or attribute.

</h:div>

<h:div class="description"/>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

min

Type:	minType
Use:	optional
Defined:	locally within min attributeGroup

<h:div class="summary">The minimum value allowed for an element or attribute.</h:div> <h:div class="description"/>

XML Source (see within schema source)

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

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">

The minimum value allowed for an element or attribute.

</h:div>

<h:div class="description"/>

</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>

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>

units

Type:	unitsType
Use:	optional
Defined:	locally within units attributeGroup

<h:div class="summary">Scientific units on an element.</h:div> <h:div class="description">These must be taken from a dictionary of units. There should be some mechanism for validating the type of the units against the possible values of the element.</h:div>

XML Source (see within schema source)

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

<xsd:annotation>

<xsd:documentation>

<h:div class="summary">Scientific units on an element.</h:div>

<h:div class="description">

These must be taken from a dictionary of units. There should be some mechanism for validating the type of the units against the possible values of the element.

</h:div>

</xsd:documentation>

</xsd:annotation>

</xsd:attribute>

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