src/gromacs/trajectoryanalysis/tests/refdata/SelectModuleTest_HandlesSelectedPDBOutput.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <String Name="CommandLine">select -select 'resname RA RD and y &lt; 2.5' 'resname RA RB' -pdbatoms selected</String>
   5   <OutputData Name="Data">
   6     <AnalysisData Name="occupancy">
   7       <DataFrame Name="Frame0">
   8         <Real Name="X">1</Real>
   9         <DataValues>
  10           <Int Name="Count">2</Int>
  11           <DataValue>
  12             <Real Name="Value">1</Real>
  13             <Real Name="Error">0</Real>
  14           </DataValue>
  15           <DataValue>
  16             <Real Name="Value">1</Real>
  17             <Real Name="Error">0</Real>
  18           </DataValue>
  19         </DataValues>
  20       </DataFrame>
  21       <DataFrame Name="Frame1">
  22         <Real Name="X">2</Real>
  23         <DataValues>
  24           <Int Name="Count">2</Int>
  25           <DataValue>
  26             <Real Name="Value">0.5</Real>
  27             <Real Name="Error">0.70710678118654757</Real>
  28           </DataValue>
  29           <DataValue>
  30             <Real Name="Value">1</Real>
  31             <Real Name="Error">0</Real>
  32           </DataValue>
  33         </DataValues>
  34       </DataFrame>
  35       <DataFrame Name="Frame2">
  36         <Real Name="X">3</Real>
  37         <DataValues>
  38           <Int Name="Count">2</Int>
  39           <DataValue>
  40             <Real Name="Value">0.5</Real>
  41             <Real Name="Error">0.70710678118654757</Real>
  42           </DataValue>
  43           <DataValue>
  44             <Real Name="Value">1</Real>
  45             <Real Name="Error">0</Real>
  46           </DataValue>
  47         </DataValues>
  48       </DataFrame>
  49       <DataFrame Name="Frame3">
  50         <Real Name="X">4</Real>
  51         <DataValues>
  52           <Int Name="Count">2</Int>
  53           <DataValue>
  54             <Real Name="Value">0.5</Real>
  55             <Real Name="Error">0.70710678118654757</Real>
  56           </DataValue>
  57           <DataValue>
  58             <Real Name="Value">1</Real>
  59             <Real Name="Error">0</Real>
  60           </DataValue>
  61         </DataValues>
  62       </DataFrame>
  63       <DataFrame Name="Frame4">
  64         <Real Name="X">5</Real>
  65         <DataValues>
  66           <Int Name="Count">2</Int>
  67           <DataValue>
  68             <Real Name="Value">0.5</Real>
  69             <Real Name="Error">0.70710678118654757</Real>
  70           </DataValue>
  71           <DataValue>
  72             <Real Name="Value">1</Real>
  73             <Real Name="Error">0</Real>
  74           </DataValue>
  75         </DataValues>
  76       </DataFrame>
  77       <DataFrame Name="Frame5">
  78         <Real Name="X">6</Real>
  79         <DataValues>
  80           <Int Name="Count">2</Int>
  81           <DataValue>
  82             <Real Name="Value">1</Real>
  83             <Real Name="Error">0</Real>
  84           </DataValue>
  85           <DataValue>
  86             <Real Name="Value">1</Real>
  87             <Real Name="Error">0</Real>
  88           </DataValue>
  89         </DataValues>
  90       </DataFrame>
  91       <DataFrame Name="Frame6">
  92         <Real Name="X">7</Real>
  93         <DataValues>
  94           <Int Name="Count">2</Int>
  95           <DataValue>
  96             <Real Name="Value">1</Real>
  97             <Real Name="Error">0</Real>
  98           </DataValue>
  99           <DataValue>
 100             <Real Name="Value">1</Real>
 101             <Real Name="Error">0</Real>
 102           </DataValue>
 103         </DataValues>
 104       </DataFrame>
 105       <DataFrame Name="Frame7">
 106         <Real Name="X">8</Real>
 107         <DataValues>
 108           <Int Name="Count">2</Int>
 109           <DataValue>
 110             <Real Name="Value">0.5</Real>
 111             <Real Name="Error">0.70710678118654757</Real>
 112           </DataValue>
 113           <DataValue>
 114             <Real Name="Value">1</Real>
 115             <Real Name="Error">0</Real>
 116           </DataValue>
 117         </DataValues>
 118       </DataFrame>
 119       <DataFrame Name="Frame8">
 120         <Real Name="X">9</Real>
 121         <DataValues>
 122           <Int Name="Count">2</Int>
 123           <DataValue>
 124             <Real Name="Value">0</Real>
 125             <Real Name="Error">0</Real>
 126           </DataValue>
 127           <DataValue>
 128             <Real Name="Value">1</Real>
 129             <Real Name="Error">0</Real>
 130           </DataValue>
 131         </DataValues>
 132       </DataFrame>
 133     </AnalysisData>
 134   </OutputData>
 135   <OutputFiles Name="Files">
 136     <String Name="-ofpdb"><![CDATA[
 137 TITLE     frame t= 0.000
 138 REMARK    THIS IS A SIMULATION BOX
 139 CRYST1  100.000  100.000  100.000  90.00  90.00  90.00 P 1           1
 140 MODEL        1
 141 ATOM      1  CB   RA A   1      10.000  10.000   0.000  2.00  0.00
 142 ATOM      2  S1   RA A   1      10.000  20.000   0.000  1.50  0.00
 143 ATOM      3  S2   RA A   1      10.000  30.000   0.000  1.50  0.00
 144 ATOM      4  CB   RB A   2      10.000  40.000   0.000  1.00  0.50
 145 ATOM      5  S1   RB A   2      20.000  10.000   0.000  1.00  0.50
 146 ATOM      6  S2   RB A   2      20.000  20.000   0.000  1.00  0.50
 147 ATOM      7  CB   RA B   1      20.000  30.000   0.000  1.50  0.00
 148 ATOM      8  S1   RA B   1      20.000  40.000   0.000  1.50  0.30
 149 ATOM      9  S2   RA B   1      30.000  10.000   0.000  2.00  0.30
 150 ATOM     13  CB   RD B   2      40.000  10.000   0.000  1.00  0.00
 151 ATOM     14  S1   RD B   2      40.000  20.000   0.000  0.50  0.00
 152 TER
 153 ENDMDL
 154 ]]></String>
 155   </OutputFiles>
 156 </ReferenceData>