<?xml version='1.0' encoding='ASCII'?>
<ccp4:ccp4i2 xmlns:ccp4="http://www.ccp4.ac.uk/ccp4ns">
    <ccp4i2_header>
        <function>DEF</function>
        <comment></comment>
        <projectName></projectName>
        <userId>kovoleg</userId>
        <ccp4iVersion>0.0.1</ccp4iVersion>
        <jobId></jobId>
        <pluginName>lorestr_i2</pluginName>
        <pluginVersion></pluginVersion>
        <projectId></projectId>
        <creationTime>09:42 23/Dec/12</creationTime>
        <pluginTitle>Low Resolution Refinement Pipeline</pluginTitle>
        <jobNumber></jobNumber>
    </ccp4i2_header>
    <ccp4i2_body id="lorestr_i2">
        <container id="inputData">
            <content id="XYZIN">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <ifAtomSelection>True</ifAtomSelection>
                    <mustExist>True</mustExist>
                    <allowUndefined>False</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                    <requiredSubType>1,0</requiredSubType>
                    <toolTip>File containing model coordinates (PDB/mmCIF).</toolTip>
                </qualifiers>
            </content>
            <content id="F_SIGF">
                <className>CObsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>False</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                    <toolTip>File containing structure factor amplitudes and uncertainties (F/SigF).</toolTip>
                </qualifiers>
            </content>
            <content id="FREERFLAG">
                <className>CFreeRDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                    <sameCrystalAs>F_SIGF</sameCrystalAs>
                    <toolTip>Free R set corresponding to the reflection data.
See the "Generate a Free R set" task in the "Data reduction" section.</toolTip>
                </qualifiers>
            </content>
            <content id="TLSIN">
                <className>CTLSDataFile</className>
                <qualifiers>
                    <saveToDb>True</saveToDb>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                    <toolTip>File specifying TLS groups. 
If not provided, auto TLS refinement can still be performed (see the "Options" tab).</toolTip>
                </qualifiers>
            </content>
            <content id="REFERENCE_MODEL">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <saveToDb>True</saveToDb>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>False</fromPreviousJob>
                    <guiLabel>Reference model</guiLabel>
                    <requiredSubType>2,1,0</requiredSubType>
                    <default>
                        <subType>2</subType>
                    </default>
                </qualifiers>
            </content>
            <content id="REFERENCE_LIST">
                  <className>CList</className>
                   <qualifiers>
                       <guiLabel>Reference model</guiLabel>
                       <listMinLength>0</listMinLength>
                   </qualifiers>
                    <subItem>
                          <className>CPdbDataFile</className>
                          <qualifiers>
                                <mustExist>True</mustExist>
                                <allowUndefined>True</allowUndefined>
                                <ifAtomSelection>False</ifAtomSelection>
                          </qualifiers>
                    </subItem>
            </content>
        </container>
        <container id="outputData">
            <content id="XYZOUT">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <default><subType>1</subType></default>
                    <saveToDb>True</saveToDb>
                </qualifiers>
            </content>
            <content id="FPHIOUT">
                <className>CMapCoeffsDataFile</className>
                <qualifiers>
                    <default><subType>1</subType><contentFlag>1</contentFlag></default>
                    <saveToDb>True</saveToDb>
                </qualifiers>
            </content>
            <content id="DIFFPHIOUT">
                <className>CMapCoeffsDataFile</className>
                <qualifiers>
                    <subType>2</subType>
                    <contentFlag>1</contentFlag>
                    <saveToDb>True</saveToDb>
                </qualifiers>
            </content>
            <content id="PERFORMANCE">
                <className>CRefinementPerformance</className>
                <qualifiers/>
            </content>
            <content id="COOTSCRIPTOUT">
                <className>CCootHistoryDataFile</className>
                <saveToDb>True</saveToDb>
            </content>
            <content id="TLSOUT">
                <className>CTLSDataFile</className>
                <qualifiers>
                    <saveToDb>True</saveToDb>
                </qualifiers>
            </content>
        </container>
        <container id="controlParameters">
            <content id="TITLE">
                <className>CString</className>
                <qualifiers/>
            </content>
            <content id="AUTO">
                <className>CBoolean</className>
                <qualifiers>
                    <default>True</default>
                    <toolTip>Run BLAST search over PDB database, fetch homologous structures and use them for external restrainst generation</toolTip>
                </qualifiers>
            </content>
            <content id="CPU">
                <className>CInt</className>
                <qualifiers>
                    <default>1</default>
                    <min>1</min>
                    <toolTip>Number of CPUs for parallel refinement</toolTip>
                </qualifiers>
            </content>
          <content id="MR">
            <className>CBoolean</className>
            <qualifiers>
              <default>False</default>
               <toolTip>Run 100-200 cycles of jelly body refinement first - useful if your model is straight after molecular replacement</toolTip>
            </qualifiers>
          </content>
            <content id="SS">
                <className>CBoolean</className>
               <qualifiers>
                  <default>True</default>
                  <toolTip>Save disk space by removing excessive ProSMART output</toolTip>
               </qualifiers>
            </content>
          <content id="NC">
            <className>CInt</className>
            <qualifiers>
              <default>3</default>
              <min>1</min>
               <toolTip>Number of chains for restraints generation (will determine number of refinement protocols to run)</toolTip>
            </qualifiers>
          </content>
          <content id="NH">
            <className>CInt</className>
            <qualifiers>
             <default>5</default>
             <min>1</min>
             <toolTip>Maximal number of homologues for analysis</toolTip>
            </qualifiers>
          </content>
          <content id="DNA">
            <className>CBoolean</className>
            <qualifiers>
              <default>False</default>
               <toolTip>Generate restraints for DNA/RNA chains</toolTip>
            </qualifiers>
          </content>
          <content id="MINRES">
            <className>CFloat</className>
            <qualifiers>
              <default>3.5</default>
               <toolTip>Low-resolution limit for automatically fetched homologues</toolTip>
            </qualifiers>
          </content>
        </container>
    </ccp4i2_body>
</ccp4:ccp4i2>
