src/gromacs/selection/tests/refdata/PositionCalculationTest_ComputesResidueCOGPositions.xml

   1 <?xml version="1.0"?>
   2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
   3 <ReferenceData>
   4   <InitializedPositions>
   5     <Positions>
   6       <Int Name="Count">3</Int>
   7       <String Name="Type">residues</String>
   8       <Sequence Name="Block">
   9         <Int Name="Length">4</Int>
  10         <Int>0</Int>
  11         <Int>3</Int>
  12         <Int>5</Int>
  13         <Int>6</Int>
  14       </Sequence>
  15       <Position>
  16         <Sequence Name="Atoms">
  17           <Int Name="Length">3</Int>
  18           <Int>0</Int>
  19           <Int>1</Int>
  20           <Int>2</Int>
  21         </Sequence>
  22         <Int Name="RefId">0</Int>
  23       </Position>
  24       <Position>
  25         <Sequence Name="Atoms">
  26           <Int Name="Length">2</Int>
  27           <Int>3</Int>
  28           <Int>4</Int>
  29         </Sequence>
  30         <Int Name="RefId">1</Int>
  31       </Position>
  32       <Position>
  33         <Sequence Name="Atoms">
  34           <Int Name="Length">1</Int>
  35           <Int>8</Int>
  36         </Sequence>
  37         <Int Name="RefId">2</Int>
  38       </Position>
  39     </Positions>
  40   </InitializedPositions>
  41   <EvaluatedPositions Name="Frame0">
  42     <Positions>
  43       <Int Name="Count">3</Int>
  44       <String Name="Type">residues</String>
  45       <Sequence Name="Block">
  46         <Int Name="Length">4</Int>
  47         <Int>0</Int>
  48         <Int>3</Int>
  49         <Int>5</Int>
  50         <Int>6</Int>
  51       </Sequence>
  52       <Position>
  53         <Sequence Name="Atoms">
  54           <Int Name="Length">3</Int>
  55           <Int>0</Int>
  56           <Int>1</Int>
  57           <Int>2</Int>
  58         </Sequence>
  59         <Int Name="RefId">0</Int>
  60         <Vector Name="Coordinates">
  61           <Real Name="X">1</Real>
  62           <Real Name="Y">0</Real>
  63           <Real Name="Z">0</Real>
  64         </Vector>
  65         <Vector Name="Velocity">
  66           <Real Name="X">1</Real>
  67           <Real Name="Y">0</Real>
  68           <Real Name="Z">1</Real>
  69         </Vector>
  70         <Vector Name="Force">
  71           <Real Name="X">4</Real>
  72           <Real Name="Y">0</Real>
  73           <Real Name="Z">-3.333333333333333</Real>
  74         </Vector>
  75       </Position>
  76       <Position>
  77         <Sequence Name="Atoms">
  78           <Int Name="Length">2</Int>
  79           <Int>3</Int>
  80           <Int>4</Int>
  81         </Sequence>
  82         <Int Name="RefId">1</Int>
  83         <Vector Name="Coordinates">
  84           <Real Name="X">3.5</Real>
  85           <Real Name="Y">1</Real>
  86           <Real Name="Z">0</Real>
  87         </Vector>
  88         <Vector Name="Velocity">
  89           <Real Name="X">3.5</Real>
  90           <Real Name="Y">1</Real>
  91           <Real Name="Z">1</Real>
  92         </Vector>
  93         <Vector Name="Force">
  94           <Real Name="X">8.25</Real>
  95           <Real Name="Y">2.25</Real>
  96           <Real Name="Z">-2.25</Real>
  97         </Vector>
  98       </Position>
  99       <Position>
 100         <Sequence Name="Atoms">
 101           <Int Name="Length">1</Int>
 102           <Int>8</Int>
 103         </Sequence>
 104         <Int Name="RefId">2</Int>
 105         <Vector Name="Coordinates">
 106           <Real Name="X">8</Real>
 107           <Real Name="Y">2</Real>
 108           <Real Name="Z">0</Real>
 109         </Vector>
 110         <Vector Name="Velocity">
 111           <Real Name="X">8</Real>
 112           <Real Name="Y">2</Real>
 113           <Real Name="Z">1</Real>
 114         </Vector>
 115         <Vector Name="Force">
 116           <Real Name="X">8</Real>
 117           <Real Name="Y">2</Real>
 118           <Real Name="Z">-1</Real>
 119         </Vector>
 120       </Position>
 121     </Positions>
 122   </EvaluatedPositions>
 123 </ReferenceData>