<xsd:complexType name="computingType">
<xsd:annotation>
<xsd:documentation xml:lang="en">Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. Data items in this category would not, in general, be used in a macromolecular CIF. The category SOFTWARE, which allows a more detailed description of computer programs and their attributes to be given, would be used instead. Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417]. <PDBx:computingCategory> <PDBx:computing entry_id="1ABC"> <PDBx:cell_refinement>CAD-4 (Enraf-Nonius, 1989)</PDBx:cell_refinement> <PDBx:data_collection>CAD-4 (Enraf-Nonius, 1989)</PDBx:data_collection> <PDBx:data_reduction>CFEO (Solans, 1978)</PDBx:data_reduction> <PDBx:molecular_graphics>ORTEPII (Johnson, 1976)</PDBx:molecular_graphics> <PDBx:publication_material>PARST (Nardelli, 1983)</PDBx:publication_material> <PDBx:structure_refinement>SHELXL93 (Sheldrick, 1993)</PDBx:structure_refinement> <PDBx:structure_solution>SHELXS86 (Sheldrick, 1990)</PDBx:structure_solution> </PDBx:computing> </PDBx:computingCategory></xsd:documentation>
</xsd:annotation>
<xsd:sequence>
<xsd:element name="computing" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="cell_refinement" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Software used for cell refinement. Give the program or package name and a brief reference. CAD4 (Enraf-Nonius, 1989)</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="data_collection" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Software used for data collection. Give the program or package name and a brief reference. CAD4 (Enraf-Nonius, 1989)</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="data_reduction" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Software used for data reduction. Give the program or package name and a brief reference. DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="molecular_graphics" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Software used for molecular graphics. Give the program or package name and a brief reference. FRODO (Jones, 1986), ORTEP (Johnson, 1965)</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_data_reduction_ds" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Program/package name for data reduction/data scaling</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_data_reduction_ii" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Program/package name for data reduction/intensity integration software</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_structure_refinement_method" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Program/package name for structure refinement method.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="publication_material" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Software used for generating material for publication. Give the program or package name and a brief reference.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="structure_refinement" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Software used for refinement of the structure. Give the program or package name and a brief reference. SHELX85 (Sheldrick, 1985) X-PLOR (Brunger, 1992)</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="structure_solution" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Software used for solution of the structure. Give the program or package name and a brief reference. SHELX85 (Sheldrick, 1985)</xsd:documentation>
</xsd:annotation>
</xsd:element>
</xsd:all>
<xsd:attribute name="entry_id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item is a pointer to attribute id in category entry in the ENTRY category.</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element>
</xsd:sequence>
</xsd:complexType> |