<?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>martin</userId>
        <ccp4iVersion>0.0.1</ccp4iVersion>
        <jobId></jobId>
        <pluginName>refmac_martin</pluginName>
        <pluginVersion></pluginVersion>
        <projectId></projectId>
        <creationTime>09:42 23/Dec/12</creationTime>
        <pluginTitle>Model refinement with refmac.</pluginTitle>
        <jobNumber></jobNumber>
    </ccp4i2_header>
    <ccp4i2_body id="refmac_martin">
        <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>
                    <default><subType>1</subType></default>
                </qualifiers>
            </content>
            <content id="F_SIGF">
                <className>CObsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>False</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                    <contentFlag>
                        <default>None</default>
                        <min>0</min>
                    </contentFlag>
                    <subType>
                        <onlyEnumerators>True</onlyEnumerators>
                        <menuText>observed data,derived data</menuText>
                        <enumerators>1,2</enumerators>
                        <default>1</default>
                    </subType>
                </qualifiers>
            </content>
            <content id="FREERFLAG">
                <className>CFreeRDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                    <sameCrystalAs>F_SIGF</sameCrystalAs>
                </qualifiers>
            </content>
            <content id="ABCD">
                <className>CPhsDataFile</className>
                <qualifiers>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>False</fromPreviousJob>
                </qualifiers>
            </content>
            <content id="TLSIN">
                <className>CTLSDataFile</className>
                <qualifiers>
                    <saveToDb>True</saveToDb>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>True</fromPreviousJob>
                </qualifiers>
            </content>
            <content id="EXTERNALRESTRAINTS">
                <className>CDataFile</className>
                <qualifiers>
                    <guiLabel>Prosmart restraints</guiLabel>
                    <fromPreviousJob>True</fromPreviousJob>
                    <mustExist>True</mustExist>
                    <mimeTypeName>chemical/x-refmac-restraints</mimeTypeName>
                    <mimeTypeDescription>Refmac-style restraints</mimeTypeDescription>
                    <contentFlag>
                        <default>None</default>
                        <min>0</min>
                    </contentFlag>
                    <subType>
                        <default>None</default>
                    </subType>
                </qualifiers>
            </content>
            <content id="DICT">
                <className>CDictDataFile</className>
                <qualifiers>
                    <mimeTypeName>application/refmac-dictionary</mimeTypeName>
                    <mimeTypeDescription>Ligand geometry file</mimeTypeDescription>
                    <toolTip>Ideal ligand geometry for refinement</toolTip>
                    <label>Ligand geometry</label>
                    <fileExtensions>cif</fileExtensions>
                    <guiLabel>Ligand geometry</guiLabel>
                    <saveToDb>True</saveToDb>
                    <mustExist>True</mustExist>
                    <allowUndefined>True</allowUndefined>
                    <fromPreviousJob>False</fromPreviousJob>
                </qualifiers>
            </content>
        </container>
        <container id="outputData">
            <content id="XYZOUT">
                <className>CPdbDataFile</className>
                <qualifiers>
                    <default><subType>1</subType></default>
                    <saveToDb>True</saveToDb>
                </qualifiers>
            </content>
            <content id="DIFFPHIOUT">
                <className>CMapCoeffsDataFile</className>
                <qualifiers><default><subType>2</subType><contentFlag>1</contentFlag></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="ABCDOUT">
                <className>CPhsDataFile</className>
                <saveToDb>True</saveToDb>
            </content>
            <content id="COOTSCRIPTOUT">
                <className>CCootHistoryDataFile</className>
                <saveToDb>True</saveToDb>
            </content>
            <content id="TLSOUT">
                <className>CTLSDataFile</className>
                <qualifiers>
                    <saveToDb>True</saveToDb>
                    <contentFlag>
                        <default>None</default>
                        <min>0</min>
                    </contentFlag>
                    <subType>
                        <default>None</default>
                    </subType>
                </qualifiers>
            </content>
            <content id="LIBOUT">
                <className>CDictDataFile</className>
                <qualifiers>
                    <saveToDb>True</saveToDb>
                </qualifiers>
            </content>
            <content id="XMLOUT">
                <className>CXmlDataFile</className>
                <qualifiers>
                    <saveToDb>False</saveToDb>
                </qualifiers>
            </content>
            <content id="PERFORMANCEINDICATOR">
                <className>CRefinementPerformance</className>
            </content>
            <content id="WEIGHTUSED">
                <className>CFloat</className>
            </content>
            <content id="FINALRFACTOR">
                <className>CFloat</className>
            </content>
            <content id="FINALRFREE">
                <className>CFloat</className>
                <qualifiers>
                    <saveToDb>True</saveToDb>
                </qualifiers>
            </content>
            <content id="FINALRMSBOND">
                <className>CFloat</className>
            </content>
            <content id="FINALRMSANGLE">
                <className>CFloat</className>
            </content>
        </container>
        <container id="controlParameters">
            <content id="TITLE">
                <className>CString</className>
                <qualifiers/>
            </content>
            <content id="NCYCLES">
                <className>CInt</className>
                <qualifiers>
                    <min>0</min>
                </qualifiers>
            </content>
            <content id="NTLSCYCLES">
                <className>CInt</className>
                <qualifiers>
                    <default>0</default>
                    <max>20</max>
                    <min>0</min>
                </qualifiers>
            </content>
            <content id="WEIGHT">
                <className>CFloat</className>
                <qualifiers>
                    <min>0.0</min>
                </qualifiers>
            </content>
            <content id="TWIN_TYPE">
                <className>CString</className>
                <qualifiers>
                    <onlyEnumerators>True</onlyEnumerators>
                    <enumerators>NONE,ON_F,ON_I</enumerators>
                    <menuText>No twinned refinement,Twin refine using Fs,Twin refine using Is</menuText>
                    <default>NONE</default>
                </qualifiers>
            </content>
            <content id="USE_LOCAL_SYMMETRY">
                <className>CBoolean</className>
                <qualifiers>
                    <default>True</default>
                </qualifiers>
            </content>
            <content id="RESOLUTION">
                <className>CFloat</className>
            </content>
            <content id="TLSOUT_ADDU">
                <className>CBoolean</className>
                <qualifiers>
                    <default>False</default>
                </qualifiers>
            </content>
            <content id="HYDROGENS">
                <className>CString</className>
                <qualifiers>
                    <onlyEnumerators>True</onlyEnumerators>
                    <enumerators>NO,YES,ALL</enumerators>
                    <default>ALL</default>
                </qualifiers>
            </content>
            <content id="MAKE_NEW_LIGAND_EXIT">
                <className>CBoolean</className>
                <qualifiers>
                    <default>False</default>
                </qualifiers>
            </content>
            <content id="B_REFINEMENT_MODE">
                <className>CString</className>
                <qualifiers>
                    <onlyEnumerators>True</onlyEnumerators>
                    <menuText>isotropic,anisotropic,overall,mixed isotropic/anisotropic</menuText>
                    <enumerators>ISOT,ANIS,OVER,MIXED</enumerators>
                    <default>ISOT</default>
                </qualifiers>
            </content>
            <content id="PHOUT">
                <className>CBoolean</className>
                <qualifiers>
                    <default>True</default>
                </qualifiers>
            </content>
            <content id="MAP_SHARP">
                <className>CBoolean</className>
            </content>
            <content id="BSHARP">
                <className>CFloat</className>
            </content>
            <content id="BFACSET">
                <className>CFloat</className>
            </content>
            <content id="EXTRAREFMACKEYWORDS">
                <className>CString</className>
                <qualifiers>
                    <default>
                        &#13;
                        # Replace this with optional additional keyword input&#13;
                    </default>
                </qualifiers>
            </content>
        </container>
    </ccp4i2_body>
</ccp4:ccp4i2>
