<xsd:complexType name="refine_funct_minimizedType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the REFINE_FUNCT_MINIMIZED category record details about the individual terms of the function minimized during refinement. Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. <PDBx:refine_funct_minimizedCategory> <PDBx:refine_funct_minimized pdbx_refine_id="X-ray" type="sum(W*Delta(Amplitude)^2"> <PDBx:number_terms>3009</PDBx:number_terms> <PDBx:residual>1621.3</PDBx:residual> </PDBx:refine_funct_minimized> <PDBx:refine_funct_minimized pdbx_refine_id="X-ray" type="sum(W*Delta(Plane+Rigid)^2"> <PDBx:number_terms>85</PDBx:number_terms> <PDBx:residual>56.68</PDBx:residual> </PDBx:refine_funct_minimized> <PDBx:refine_funct_minimized pdbx_refine_id="X-ray" type="sum(W*Delta(Distance)^2"> <PDBx:number_terms>1219</PDBx:number_terms> <PDBx:residual>163.59</PDBx:residual> </PDBx:refine_funct_minimized> <PDBx:refine_funct_minimized pdbx_refine_id="X-ray" type="sum(W*Delta(U-tempfactors)^2"> <PDBx:number_terms>1192</PDBx:number_terms> <PDBx:residual>69.338</PDBx:residual> </PDBx:refine_funct_minimized> </PDBx:refine_funct_minimizedCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="refine_funct_minimized" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="number_terms" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of observations in this term. For example, if the term is a residual of the X-ray intensities, this item would contain the number of reflections used in the refinement.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="residual" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The residual for this term of the function that was minimized during the refinement.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="0.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="weight" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
<xsd:annotation>
<xsd:documentation xml:lang="en">The weight applied to this term of the function that was minimized during the refinement.</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:all>
<xsd:attribute name="pdbx_refine_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item uniquely identifies a refinement within an entry. attribute pdbx_refine_id in category refine_funct_minimized can be used to distinguish the results of joint refinements.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
<xsd:attribute name="type" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The type of the function being minimized.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |