<?xml version='1.0' encoding='ASCII'?>
<ccp4:ccp4i2 xmlns:ccp4="http://www.ccp4.ac.uk/ccp4ns">
    <ccp4i2_header>
        <function>DEF</function>
        <comment></comment>
        <creationTime>16:17 20/Jul/12</creationTime>
        <userId>cowtan</userId>
        <ccp4iVersion>0.0.1</ccp4iVersion>
        <jobId/>
        <project></project>
        <pluginName>buccaneer_mr</pluginName>
        <pluginVersion>0.0</pluginVersion>
        <pluginTitle>Buccaneer</pluginTitle>
        <jobNumber></jobNumber>
    </ccp4i2_header>
    
    <ccp4i2_body id="buccaneer_mr">		
	    			
	<container id="inputData">
        
            <content id="F_SIGF">
                <className>CObsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <fromPreviousJob>True</fromPreviousJob>
                    <allowUndefined>False</allowUndefined>
                </qualifiers>
            </content>
            <content id="ABCD">
                <className>CPhsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
		    <fromPreviousJob>True</fromPreviousJob>
                    <allowUndefined>True</allowUndefined>
                    <sameCrystalAs>F_SIGF</sameCrystalAs>
                </qualifiers>
            </content>
            <content id="FREERFLAG">
                <className>CFreeRDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <fromPreviousJob>True</fromPreviousJob>
                    <allowUndefined>True</allowUndefined>
                    <sameCrystalAs>F_SIGF</sameCrystalAs>
                </qualifiers>
            </content>

            <content id="FWT_PHWT_IN">
                <className>CMapCoeffsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <fromPreviousJob>True</fromPreviousJob>
                    <sameCrystalAs>F_SIGF</sameCrystalAs>
                    <requiredSubType>1</requiredSubType>
                    <allowUndefined>True</allowUndefined>
                </qualifiers>
            </content>

            <content id="SEQIN">
                <className>CSeqDataFileList</className>
                <qualifiers>
                  <listMinLength>1</listMinLength>
		  <mustExist>True</mustExist>
                    <fromPreviousJob>True</fromPreviousJob>
                    <allowUndefined>False</allowUndefined>
                </qualifiers>
            </content>
           
            <content id="XYZIN">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <requiredSubType>1,0</requiredSubType>
		    <default><subType>1</subType></default>
		    <allowUndefined>True</allowUndefined>
                </qualifiers>
	    </content>

	    <content id="MR_MODE_XYZIN">
		<className>CPdbDataFile</className>
		<qualifiers>
		    <requiredSubType>1,0</requiredSubType>
		    <default><subType>1</subType></default>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                </qualifiers>
	    </content>
			 
            <content id="XYZIN_MODE">
              <className>CBoolean</className>
              <qualifiers> 
                    <default>False</default>
                </qualifiers>
            </content>
            <content id="XYZIN_SEQ">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <default><subType>2</subType></default>
                    <mustExist>True</mustExist>
                </qualifiers>
            </content>
        </container>
 



	<container id="outputData">
            <content id="XYZOUT">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <default><subType>1</subType></default>
                </qualifiers>
            </content>

        </container>




        <container id="controlParameters">
            <content id="F_SIGF_REF">
                <className>CObsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>False</fromPreviousJob>
                </qualifiers>
            </content>	

	    <content id="BUILD_SEMET">
                <className>CBoolean</className>
                <qualifiers>
                    <default>False</default>
                    <fromPreviousJob>True</fromPreviousJob>
                    <toolTip>Build SME rather than MET</toolTip>
                </qualifiers>
            </content>

	    <content id="MODEL_SIGMA">
		<className>CFloat</className>
                <qualifiers>
                    <default>1.0</default>
                    <allowUndefined>True</allowUndefined>
		    <min>0.0</min>
		    <max>10.0</max>
                </qualifiers>
	    </content>
		
		
	    <content id="ABCD_REF">
                <className>CPhsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>False</fromPreviousJob>
                    <sameCrystalAs>F_SIGF_REF</sameCrystalAs>
                </qualifiers>
            </content>
		   
	    <content id="MR_MODE_SIGMA">
		<className>CFloat</className>
                <qualifiers>
                    <default>3.0</default>
                    <allowUndefined>True</allowUndefined>
		    <min>0.0</min>
		    <max>10.0</max>
                </qualifiers>
	    </content>
		
		
	    <content id="XYZIN_REF">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>False</fromPreviousJob>
                    <requiredSubType>2,0</requiredSubType>
                    <default><subType>2</subType></default>
                </qualifiers>
            </content>
            <content id="CYCLES">
                <className>CInt</className>
                <qualifiers>
                    <default>3</default>
                    <min>1</min>
                </qualifiers>
            </content>
	    <content id="MR_MODE">
	         <className>CString</className>
		 <qualifiers>
		    <onlyEnumerators>True</onlyEnumerators>
		    <menuText>nothing else,seed chain growing,provide initial model</menuText>
		    <enumerators>nothing,seed,initialmodel</enumerators>
		    <default>seed</default>
		 </qualifiers>
	    </content>
            <content id="PHSIN_TYPE">
                <className>CString</className>
                <qualifiers>
                    <onlyEnumerators>True</onlyEnumerators>
                    <menuText>molecular replacement  , experimental phasing</menuText>
                    <enumerators>mr,experimental</enumerators>
                    <default>mr</default>
                </qualifiers>
            </content>
	    
	    <content id="ANISOTROPY_CORRECTION">
	    <className>CBoolean</className>
                <qualifiers>
                    <default>True</default>
                </qualifiers>
            </content>
            <content id="FAST">
                <className>CBoolean</className>
                <qualifiers>
                    <default>True</default>
                </qualifiers>
            </content>
            <content id="FIX_POSITION">
                <className>CBoolean</className>
                <qualifiers>
                    <default>False</default>
                </qualifiers>
            </content>
            <content id="CORRELATION_MODE">
                <className>CBoolean</className>
                <qualifiers>
                    <default>False</default>
                </qualifiers>
            </content>
            <content id="RESOLUTION">
                <className>CFloat</className>
                <qualifiers>
                    <default>2.0</default>
                    <max>10.0</max>
                    <min>1.0</min>
                </qualifiers>
            </content>
            <content id="SEQUENCE_RELIABILITY">
                <className>CFloat</className>
                <qualifiers>
                    <menuText>tentative,possible,probable,definite</menuText>
                    <enumerators>0.75,0.9,0.95,0.98</enumerators>
                    <min>0.5</min>
                    <default>0.95</default>
                    <max>1.0</max>
                    <toolTip>Required degree of confidence when mapping sequence onto structure</toolTip>
                </qualifiers>
            </content>
            <content id="NEW_RESIDUE_NAME">
                <className>CString</className>
                <qualifiers>
                    <default>UNK</default>
                    <charWidth>6</charWidth>
                    <toolTip>Residue name for residues that are not mapped to sequence</toolTip>
                </qualifiers>
            </content>
            <content id="JOBS">
                <className>CInt</className>
                <qualifiers>
                    <min>1</min>
                </qualifiers>
            </content>
            <content id="VERBOSE">
                <className>CInt</className>
                <qualifiers>
                    <min>0</min>
                </qualifiers>
            </content>
            <content id="KNOWN_STRUCTURE">
                <className>CString</className>
                <qualifiers>
                    <charWidth>20</charWidth>
                    <toolTip>Residues to carry through from input coordinates</toolTip>
                </qualifiers>
            </content>
        </container>
    </ccp4i2_body>
</ccp4:ccp4i2>
