Docs for schema item parameter in Chemical Markup Language (CML)

A parameter describing the computation. A parameter is a broad concept and can describe numeric quantities, objects, keywords, etc. The distinction between keywords and parameters is often fuzzy. ("MINIM" might mean "minimize", while "MINIM=3" might require three iterations to be run. It may help to think of control keywords as boolean parameters. Numeric parameters can describe values in molecules, forcefields or other objects. Often the parameters will be refined or otherwise varied during the calculation. Some parameters may be fixed at particular values or relaxed at different stages in the calculation. Parameters can have errors, gradients and other indications of uncertainty. String/character parameters are often abbreviated in program input, and this is supported through the regex and ignoreCase attributes. ????? Parameters will usually be defined separately from the objects and use the ref attribute to reference them. Parameters can be used to describe additional constraints. This will probably require the development of a microlanguage and until then may use program-specific mechanisms. A common approach will be to use an array of values (or objects) to represent different input values for (parts of) the calculation. Thus a conformational change could be specified by an array of several torsion angles. A parameter will frequently have a dictRef pointing to a dictionary which may have more information about how the parameter is to be used or the values it can take. The allowable content of parameters may be shown by a "template" in the appinfo; this is stil experimental.

<xsd:element name="parameter" id="el.parameter"> <xsd:annotation> <xsd:documentation> <h:div class="summary" xmlns:h="http://www.w3.org/1999/xhtml">A parameter describing the computation.</h:div> <h:div class="description" xmlns:h="http://www.w3.org/1999/xhtml"> <h:p>A parameter is a broad concept and can describe numeric quantities, objects, keywords, etc. The distinction between keywords and parameters is often fuzzy. ("MINIM" might mean "minimize", while "MINIM=3" might require three iterations to be run. It may help to think of control keywords as boolean parameters. </h:p> <h:p>Numeric parameters can describe values in molecules, forcefields or other objects. Often the parameters will be refined or otherwise varied during the calculation. Some parameters may be fixed at particular values or relaxed at different stages in the calculation. Parameters can have errors, gradients and other indications of uncertainty.</h:p> <h:p>String/character parameters are often abbreviated in program input, and this is supported through the <h:tt>regex</h:tt> and <h:tt>ignoreCase</h:tt> attributes. ?????</h:p> <h:p>Parameters will usually be defined separately from the objects and use the <h:tt>ref</h:tt> attribute to reference them.</h:p> <h:p>Parameters can be used to describe additional constraints. This will probably require the development of a microlanguage and until then may use program-specific mechanisms. A common approach will be to use an array of values (or objects) to represent different input values for (parts of) the calculation. Thus a conformational change could be specified by an array of several torsion angles.</h:p> <h:p>A parameter will frequently have a <h:tt>dictRef</h:tt> pointing to a dictionary which may have more information about how the parameter is to be used or the values it can take. </h:p> <h:p>The allowable content of <h:tt>parameter</h:tt>s may be shown by a "template" in the <h:tt>appinfo</h:tt>; this is stil experimental.</h:p> </h:div> <h:div class="example" href="parameter1.xml" xmlns:h="http://www.w3.org/1999/xhtml" /> </xsd:documentation> </xsd:annotation> <xsd:complexType> <xsd:sequence> <xsd:choice minOccurs="0" maxOccurs="unbounded"> <xsd:element ref="scalar" /> <xsd:element ref="array" /> <xsd:element ref="matrix" /> <xsd:element ref="property" /> <xsd:element ref="expression" /> </xsd:choice> <xsd:choice minOccurs="0" maxOccurs="1"> <xsd:element ref="gradient" /> </xsd:choice> </xsd:sequence> <xsd:attributeGroup ref="ref" /> <xsd:attributeGroup ref="title" /> <xsd:attributeGroup ref="id" /> <xsd:attributeGroup ref="convention" /> <xsd:attributeGroup ref="dictRef" /> <xsd:attributeGroup ref="value"> <xsd:annotation> <xsd:documentation> <h:div class="specific" xmlns:h="http://www.w3.org/1999/xhtml">This is a shorthand for a single scalar value of the parameter. It should only be used with the <h:tt>ref</h:tt> attribute as it inherits all the dataTyping of the referenced element. It must not be used for defining new parameters as it has no mechanism for units and dataTyping. [This may change?].</h:div> </xsd:documentation> </xsd:annotation> </xsd:attributeGroup> <xsd:attributeGroup ref="constraint" /> <xsd:attributeGroup ref="name" /> <xsd:attributeGroup ref="role"> <xsd:annotation> <xsd:documentation> <h:div class="specific" xmlns:h="http://www.w3.org/1999/xhtml"> <h:p>Used to define concepts such as independent and dependent variables</h:p> </h:div> </xsd:documentation> </xsd:annotation> </xsd:attributeGroup> </xsd:complexType> </xsd:element>

Definition Type:	Element
Name:	parameter
Namespace:	http://www.xml-cml.org/schema
Containing Schema:	schema.xsd
Abstract
Documentation:	A parameter describing the computation. A parameter is a broad concept and can describe numeric quantities, objects, keywords, etc. The distinction between keywords and parameters is often fuzzy. ("MINIM" might mean "minimize", while "MINIM=3" might require three iterations to be run. It may help to think of control keywords as boolean parameters. Numeric parameters can describe values in molecules, forcefields or other objects. Often the parameters will be refined or otherwise varied during the calculation. Some parameters may be fixed at particular values or relaxed at different stages in the calculation. Parameters can have errors, gradients and other indications of uncertainty. String/character parameters are often abbreviated in program input, and this is supported through the regex and ignoreCase attributes. ????? Parameters will usually be defined separately from the objects and use the ref attribute to reference them. Parameters can be used to describe additional constraints. This will probably require the development of a microlanguage and until then may use program-specific mechanisms. A common approach will be to use an array of values (or objects) to represent different input values for (parts of) the calculation. Thus a conformational change could be specified by an array of several torsion angles. A parameter will frequently have a dictRef pointing to a dictionary which may have more information about how the parameter is to be used or the values it can take. The allowable content of parameters may be shown by a "template" in the appinfo; this is stil experimental.