<?xml version="1.0" ?>
<ccp4:ccp4i2 xmlns:ccp4="http://www.ccp4.ac.uk/ccp4ns">
    <ccp4i2_header>
        <function>DEF</function>
        <comment></comment>
        <projectName></projectName>
        <userId>martin</userId>
        <ccp4iVersion>0.0.1</ccp4iVersion>
        <jobId></jobId>
        <pluginName>phaser_EP_AUTO</pluginName>
        <pluginVersion></pluginVersion>
        <projectId></projectId>
        <creationTime>09:40 23/Dec/12</creationTime>
        <pluginTitle></pluginTitle>
        <jobNumber></jobNumber>
    </ccp4i2_header>
    <ccp4i2_body id="phaser_EP_AUTO">
        <container id="keywords">
            <content id="ROOT">
                <className>CString</className>
                <qualifiers>
                    <guiLabel>Base output filename</guiLabel>
                </qualifiers>
            </content>
            <content id="TITL">
                <className>CString</className>
                <qualifiers>
                    <guiLabel>Title</guiLabel>
                </qualifiers>
            </content>
            <content id="VERB">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>Verbose output</guiLabel>
                </qualifiers>
            </content>
            <content id="DEBU">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>Print debugging output</guiLabel>
                </qualifiers>
            </content>
            <content id="MUTE">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>Suppress output</guiLabel>
                    <expertLevel>2</expertLevel>
                </qualifiers>
            </content>
            <content id="XYZO">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>Write PDB file</guiLabel>
                    <expertLevel>2</expertLevel>
                    <default>True</default>
                </qualifiers>
            </content>
            <content id="XYZO_ENSE">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>Write PDB files of ensembles to separate files for each solution</guiLabel>
                    <expertLevel>3</expertLevel>
                    <default>True</default>
                </qualifiers>
            </content>
            <content id="HKLO">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>Write MTZ file</guiLabel>
                    <default>True</default>
                </qualifiers>
            </content>
            <content id="JOBS">
                <className>CInt</className>
                <qualifiers>
                    <guiLabel>Number of parallel threads</guiLabel>
                    <default>2</default>
                </qualifiers>
            </content>
            <content id="KEYW">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>Write keywords (script) file</guiLabel>
                    <expertLevel>2</expertLevel>
                    <default>False</default>
                </qualifiers>
            </content>
            <content id="CLUS_PDB">
                <className>CString</className>
                <qualifiers>
                    <guiLabel>Cluster compound pdb file</guiLabel>
                </qualifiers>
            </content>
            <content id="HAND">
                <className>CString</className>
                <qualifiers>
                    <guiLabel>Heavy atom hand</guiLabel>
                    <enumerators>off,on,both</enumerators>
                    <default>both</default>
                    <menuText>Use given hand,Use opposite hand,Both hands</menuText>
                    <onlyEnumerators>1</onlyEnumerators>
                </qualifiers>
            </content>
            <content id="LLGM">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>Write out LLG maps</guiLabel>
                    <expertLevel>1</expertLevel>
                    <default>False</default>
                </qualifiers>
            </content>
            <content id="RESH_PERC">
                <className>CFloat</className>
                <qualifiers>
                    <guiLabel>Percentage of resharpening factor to apply</guiLabel>
                    <expertLevel>2</expertLevel>
                    <default>100.0</default>
                </qualifiers>
            </content>
            <content id="RFAC_USE">
                <className>CBoolean</className>
                <qualifiers>
                    <guiLabel>If the R-factor is low for ensemble at origin then abort MR</guiLabel>
                    <expertLevel>1</expertLevel>
                    <default>True</default>
                </qualifiers>
            </content>
            <content id="RFAC_CUTO">
                <className>CFloat</className>
                <qualifiers>
                    <guiLabel>If the R-factor is below this cutoff for ensemble at origin then abort MR</guiLabel>
                    <expertLevel>1</expertLevel>
                    <default>35.0</default>
                </qualifiers>
            </content>
            <content id="PART_VARI">
                <className>CString</className>
                <qualifiers>
                    <guiLabel>Specify expected model accuracy by %ID or RMSD</guiLabel>
                    <onlyEnumerators>True</onlyEnumerators>
                    <enumerators>ID,RMS</enumerators>
                    <default>ID</default>
                </qualifiers>
            </content>
            <content id="PART_DEVI">
                <className>CFloat</className>
                <qualifiers>
                    <guiLabel>%ID or RMSD of model</guiLabel>
                    <default>0.8</default>
                </qualifiers>
            </content>
        </container>
        <container id="inputData">
            <content id="F_SIGF">
                <className>CObsDataFile</className>
                <qualifiers>
                    <requiredContentFlag>1,2</requiredContentFlag>
                    <mustExist>True</mustExist>
                    <allowUndefined>False</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                </qualifiers>
            </content>
            <content id="PARTIALMODELORMAP">
                <className>CString</className>
                <qualifiers>
                    <onlyEnumerators>True</onlyEnumerators>
                    <enumerators>NONE,MODEL,MAP</enumerators>
                    <menuText>Partial heavy atom substructure,Partial protein/nucleic acid model,Map coefficients for protein/nucleic acid</menuText>
                    <default>NONE</default>
                </qualifiers>
            </content>
            <content id="XYZIN_PARTIAL">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                    <!-- the negative subType means not heavy atom file - to avoid muddling the likely input files from shelxd
                    <requiredSubType>-4</requiredSubType>-->
                </qualifiers>
            </content>
            <content id="MAPCOEFF_PARTIAL">
                <className>CMapCoeffsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                    <saveToDb>True</saveToDb>
                    <default>
                        <contentFlag>1</contentFlag>
                        <subType>1</subType>
                    </default>
                </qualifiers>
            </content>
            <content id="XYZIN_HA">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
		    <requiredSubType>4,0</requiredSubType>
                </qualifiers>
            </content>
            <content id="ASU_COMPONENTS">
                <className>CAsuComponentList</className>
                <qualifiers>
                    <saveToDb>True</saveToDb>
                </qualifiers>
            </content>
            <content id="COMP_BY">
                <className>CString</className>
                <qualifiers>
                    <enumerators>MW,ASU</enumerators>
                    <onlyEnumerators>1</onlyEnumerators>
                    <default>MW</default>
                </qualifiers>
            </content>
            <content id="RESOLUTION_LOW">
                <className>CFloat</className>
            </content>
            <content id="RESOLUTION_HIGH">
                <className>CFloat</className>
                <qualifiers>
                </qualifiers>
            </content>
            <content id="ASU_PROTEIN_MW">
                <className>CFloat</className>
                <qualifiers>
                    <min>0</min>
                </qualifiers>
            </content>
            <content id="ASU_NUCLEICACID_MW">
                <className>CFloat</className>
                <qualifiers>
                    <min>0</min>
                </qualifiers>
            </content>
            <content id="WAVELENGTH">
                <className>CFloat</className>
                <qualifiers>
                    <default>1.5418</default>
                    <min>0.2</min>
                    <max>9.0</max>
                </qualifiers>
            </content>
            <content id="PURE_ANOMALOUS">
                <className>CBoolean</className>
                <qualifiers>
                    <toolTip>Search for "pure anomalous" scatterers...for analysis not phasing</toolTip>
                    <default>False</default>
                </qualifiers>
            </content>
            <content id="LLGC_CYCLES">
                <className>CInt</className>
                <qualifiers>
                    <default>1</default>
                </qualifiers>
            </content>
            <content id="ELEMENTS">
                <className>CList</className>
                <subItem>
                    <className>CString</className>
                </subItem>
                <qualifiers>
                    <listMinLength>0</listMinLength>
                </qualifiers>
            </content>
        </container>
        <container id="outputData">
            <content id="XMLOUT">
                <className>CXmlDataFile</className>
                <qualifiers/>
            </content>
            <content id="HKLOUT">
                <className>CList</className>
                <subItem>
                    <className>CMtzDataFile</className>
                    <qualifiers>
                        <saveToDb>False</saveToDb>
                    </qualifiers>
                </subItem>
            </content>
            <content id="LLGMAPOUT">
                <className>CList</className>
                <subItem>
                    <className>CMapCoeffsDataFile</className>
                    <qualifiers>
                        <saveToDb>True</saveToDb>
                        <default>
                            <contentFlag>1</contentFlag>
                            <subType>2</subType>
                        </default>
                    </qualifiers>
                </subItem>
            </content>
            <content id="MAPOUT">
                <className>CList</className>
                <subItem>
                    <className>CMapCoeffsDataFile</className>
                    <qualifiers>
                        <saveToDb>True</saveToDb>
                        <default>
                            <contentFlag>1</contentFlag>
                            <subType>1</subType>
                        </default>
                    </qualifiers>
                </subItem>
            </content>
            <content id="XYZOUT">
                <className>CList</className>
                <subItem>
                    <className>CPdbDataFile</className>
                    <qualifiers>
                        <saveToDb>True</saveToDb>
                    </qualifiers>
                </subItem>
            </content>
            <content id="ABCDOUT">
                <className>CList</className>
                <subItem>
                    <className>CPhsDataFile</className>
                    <qualifiers>
                        <contentFlag>
                            <default>1</default>
                        </contentFlag>
                    </qualifiers>
                </subItem>
            </content>
        </container>
    </ccp4i2_body>
</ccp4:ccp4i2>


