<?xml version='1.0' encoding='ASCII'?>
<ccp4:ccp4i2 xmlns:ccp4="http://www.ccp4.ac.uk/ccp4ns">
  <ccp4i2_header>
    <function>DEF</function>
    <comment></comment>
    <creationTime>Current</creationTime>
    <userId>stevenkj</userId>
    <ccp4iVersion>0.0.1</ccp4iVersion>
    <jobId/>
    <project></project>
    <pluginName>shelxeMR</pluginName>
    <pluginVersion></pluginVersion>
    <pluginTitle>Electron Density improvement using Shelxe</pluginTitle>
    <jobNumber></jobNumber>
  </ccp4i2_header>
  <ccp4i2_body id="shelxeMR">
    <container id="inputData">

      <content id="F_SIGF">
        <className>CObsDataFile</className>
        <qualifiers>
          <mustExist>True</mustExist>
          <fromPreviousJob>True</fromPreviousJob>
          <allowUndefined>False</allowUndefined>
  		  <toolTip>File containing structure factors (MTZ).</toolTip>
        </qualifiers>
      </content>
	  
	  <content id="FREERFLAG">
        <className>CFreeRDataFile</className>
        <qualifiers>
          <mustExist>True</mustExist>
          <allowUndefined>False</allowUndefined>
          <fromPreviousJob>True</fromPreviousJob>
          <sameCrystalAs>F_SIGF</sameCrystalAs>
	  	  <sameCrystalLevel>1</sameCrystalLevel>
        </qualifiers>
      </content>
      
	  <content id="XYZIN">
        <className>CPdbDataFile</className>
        <qualifiers>
          <ifAtomSelection>True</ifAtomSelection>
          <mustExist>True</mustExist>
          <fromPreviousJob>True</fromPreviousJob>
          <allowUndefined>False</allowUndefined>
          <requiredSubType>1,0</requiredSubType>
          <toolTip>File containing model coordinates (PDB/mmCIF).</toolTip>
        </qualifiers>
      </content>
      
	  <content id="FSOLVENT">
	    <className>CFloat</className>
        <qualifiers>
          <default>0.5</default>
          <min>0.0</min>
          <max>1.0</max>
          <toolTip>Fraction of solvent present in the asymmetric unit.</toolTip>
        </qualifiers>
      </content>
      
	  <content id="NTCYCLES">
	    <className>CInt</className>
        <qualifiers>
          <default>15</default>
          <min>1</min>
          <toolTip>Number of tracing cycles. Recommended to set this to 15+ cycles. </toolTip>
        </qualifiers>
      </content>
      
	  <content id="NMCYCLES">
	    <className>CInt</className>
        <qualifiers>
          <default>20</default>
          <min>1</min>
          <toolTip>Number of density modification cycles. Recommended to set this to 20+ cycles. </toolTip>
        </qualifiers>
      </content>
      
      <content id="PERFORMANCE">
        <className>CExpPhasPerformance</className>
      </content>
      
    </container>
    
    <container id="outputData">
    
      <content id="shelxrun">
        <className>CPdbDataFile</className>
        <qualifiers>
       	<saveToDb>True</saveToDb>
      	</qualifiers>
      </content>
      
      <content id="FPHIOUT">
        <className>CMapCoeffsDataFile</className>
        <qualifiers>
       	<saveToDb>True</saveToDb>
      	</qualifiers>
      </content>

      <content id="PERFORMANCE">
        <className>CExpPhasPerformance</className>
      </content>

    </container>
    
  </ccp4i2_body>
</ccp4:ccp4i2>
