<xsd:schema xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:dna="http://www.dna.ac.uk/DNA_XMLSchema"> <xsd:include schemaLocation="dna_common.xsd"/> <xsd:complexType name="scale_reflections_request"> <xsd:sequence> <xsd:element name="input_reflections" type="input_reflections" minOccurs="1" maxOccurs="1"/> <xsd:element name="output_reflections" type="output_reflections" minOccurs="1" maxOccurs="1"/> <xsd:element name="scaling_options" type="scaling_options" minOccurs="1" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="scaling_options"> <xsd:sequence> <!-- this is the limit in the number of cycles of parameter refinement which may be performed - default is 10 --> <xsd:element name="cycle_limit" type="xsd:integer" minOccurs="0" maxOccurs="1"/> <!-- the spacing is the number of degrees smoothed over in rotation scaling - default value in scala is 10 --> <xsd:element name="spacing" type="xsd:double" minOccurs="0" maxOccurs="1"/> <!-- the secondary beam correction - default value is 6 --> <xsd:element name="secondary" type="xsd:double" minOccurs="0" maxOccurs="1"/> <!-- bfactor refinement - the default is on --> <xsd:element name="bfactor_refinement" type="xsd:string" minOccurs="0" maxOccurs="1"/> <!-- anomalous diffraction - this will not alter the scaling but will change the statistics - default is on --> <xsd:element name="anomalous_scattering" type="xsd:string" minOccurs="0" maxOccurs="1"/> <xsd:element name="resolution" minOccurs="0" maxOccurs="1" type="resolution"/> <!-- standard deviation corrections - from a previous run of scala --> <xsd:element name="standard_deviation_parameters" type="standard_deviation_parameters" minOccurs="0" maxOccurs="1"/> <!-- unmerged polish output file --> <xsd:element name="unmerged_polish_output" type="xsd:string" minOccurs="0" maxOccurs="1"/> <!-- optional limits on the batches to use for scaling - if "end" is defined but start is not an error will be reported --> <xsd:element name="start" type="xsd:integer" minOccurs="0" maxOccurs="1"/> <xsd:element name="end" type="xsd:integer" minOccurs="0" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="scale_factor"> <xsd:sequence> <xsd:element name="batch" type="xsd:integer" minOccurs="1" maxOccurs="1"/> <xsd:element name="mean_k" type="xsd:double" minOccurs="1" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="scale_factor_list"> <xsd:sequence> <xsd:element name="scale_factor" type="scale_factor" minOccurs="0" maxOccurs="unbounded"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="scale_reflections_response"> <xsd:sequence> <xsd:element name="status" type="status" minOccurs="1" maxOccurs="1"/> <xsd:element name="rmerge" type="xsd:double" minOccurs="1" maxOccurs="1"/> <xsd:element name="scale_factor_list" type="scale_factor_list" minOccurs="1" maxOccurs="1"/> <xsd:element name="standard_deviation_parameters" type="standard_deviation_parameters" minOccurs="1" maxOccurs="1"/> <xsd:element name="per_batch_results" type="per_batch_results" minOccurs="1" maxOccues="1"/> <xsd:elememt name="per_resolution_bin_results" type="per_resolution_bin_results" minOccurs="1" maxOccues="1"/> <xsd:elememt name="per_intensity_bin_results" type="per_intensity_bin_results" minOccurs="1" maxOccues="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="per_batch_results"> <xsd:sequence> <xsd:element name="batch_results" type="batch_results" minOccurs="0" maxOccurs="unbounded"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="batch_results"> <xsd:sequence> <xsd:element name="batch" type="xsd:integer" minOccurs="1" maxOccues="1"/> <xsd:element name="bfactor" type="xsd:double" minOccurs="1" maxOccues="1"/> <xsd:element name="number_rejected" type="xsd:integer" minOccurs="1" maxOccues="1"/> <xsd:element name="rmerge" type="xsd:double" minOccurs="1" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="per_resolution_bin_results"> <xsd:sequence> <xsd:element name="resolution_bin_results" type="resolution_bin_results" minOccurs="0" maxOccurs="unbounded"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="resolution_bin_results"> <xsd:sequence> <xsd:element name="bin" type="xsd:integer" minOccurs="1" maxOccurs="1"/> <xsd:element name="resolution" minOccurs="1" maxOccurs="1" type="resolution"/> <xsd:element name="rmerge" type="xsd:double" minOccurs="1" maxOccurs="1"/> <xsd:element name="mean_i_over_sigma" type="xsd:double" minOccurs="1" maxOccurs="1"/> <xsd:element name="fractional_bias" type="xsd:double" minOccurs="1" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="per_intensity_bin_results"> <xsd:sequence> <xsd:element name="intensity_bin_results" type="intensity_bin_results" minOccurs="0" maxOccurs="unbounded"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="intensity_bin_results"> <xsd:sequence> <xsd:element name="bin" type="xsd:integer" minOccurs="1" maxOccurs="1"/> <xsd:element name="min_intensity" minOccurs="1" maxOccurs="1" type="xsd:double"/> <xsd:element name="max_intensity" minOccurs="1" maxOccurs="1" type="xsd:double"/> <xsd:element name="mean_full" type="xsd:double" minOccurs="1" maxOccurs="1"/> <xsd:element name="sigma_full" type="xsd:double" minOccurs="1" maxOccurs="1"/> <xsd:element name="n_ref_full" type="xsd:integer" minOccurs="1" maxOccurs="1"/> <xsd:element name="mean_partial" type="xsd:double" minOccurs="1" maxOccurs="1"/> <xsd:element name="sigma_partial" type="xsd:double" minOccurs="1" maxOccurs="1"/> <xsd:element name="n_ref_partial" type="xsd:integer" minOccurs="1" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="standard_deviation_parameters"> <xsd:sequence> <xsd:element name="sdfac_full" type="xsd:double" minOccurs="1" maxOccues="1"/> <xsd:element name="sdadd_full" type="xsd:double" minOccurs="1" maxOccues="1"/> <xsd:element name="sdfac_partial" type="xsd:double" minOccurs="1" maxOccues="1"/> <xsd:element name="sdadd_partial" type="xsd:double" minOccurs="1" maxOccues="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="truncate_reflections_request"> <xsd:sequence> <xsd:element name="input_reflections" type="input_reflections" minOccurs="1" maxOccurs="1"/> <xsd:element name="output_reflections" type="output_reflections" minOccurs="1" maxOccurs="1"/> <xsd:element name="truncate_options" type="truncate_options" minOccurs="1" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="truncate_options"> <xsd:sequence> <!-- one or the other of these is needed, unless a "good" guess can be made from the size of the crystal unit cell and number of molecules in the asymmetric unit (NCS not withstanding) --> <xsd:element name="residue_count" type="xsd:integer" minOccurs="0" maxOccurs="1"/> <xsd:element name="aa_sequence" type="xsd:string" minOccurs="0" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> <xsd:complexType name="truncate_reflections_response"> <xsd:sequence> <xsd:element name="status" type="status" minOccurs="1" maxOccurs="1"/> <xsd:element name="bfactor_value" type="xsd:double" minOccurs="0" maxOccurs="1"/> <xsd:element name="solvent_content" type="xsd:double" minOccurs="0" maxOccurs="1"/> <xsd:element name="twinning" type="xsd:string" minOccurs="0" maxOccurs="1"/> </xsd:sequence> </xsd:complexType> </xsd:schema>