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root/OpenMD/trunk/src/applications/staticProps/NanoLength.cpp
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Comparing trunk/src/applications/staticProps/NanoLength.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1942 by gezelter, Tue Nov 5 18:33:42 2013 UTC

# Line 34 | Line 34
34   *                                                                      
35   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
36   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
37 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
37 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
38   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
39   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
40   */
# Line 54 | Line 54 | NanoLength::NanoLength(SimInfo* info,
54   NanoLength::NanoLength(SimInfo* info,
55                         const std::string& filename,
56                         const std::string& sele)
57 <  : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info) {
57 >  : StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info),
58 >    seleMan_(info) {
59    setOutputName(getPrefix(filename) + ".length");
60    
61    osq.open(getOutputFileName().c_str());
# Line 71 | Line 72 | void NanoLength::process() {
72    RigidBody* rb;
73    SimInfo::MoleculeIterator mi;
74    Molecule::RigidBodyIterator rbIter;
74 –  Molecule::AtomIterator ai;
75    StuntDouble* sd;
76    Vector3d vec;
77    int i;
# Line 119 | Line 119 | void NanoLength::process() {
119        osq << time << "\t" << rodLength << std::endl;      
120      }
121    }
122 +  osq.close();
123   }
124      
125   RealType NanoLength::getLength(std::vector<StuntDouble*> atoms) {

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