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root/OpenMD/trunk/src/applications/staticProps/P2OrderParameter.cpp
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Comparing trunk/src/applications/staticProps/P2OrderParameter.cpp (file contents):
Revision 1543 by gezelter, Tue Mar 15 20:55:16 2011 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "applications/staticProps/P2OrderParameter.hpp"
# Line 121 | Line 122 | namespace OpenMD {
122      SimInfo::MoleculeIterator mi;
123      Molecule::RigidBodyIterator rbIter;
124      StuntDouble* sd;
125 <    int i, ii;
125 >    int ii;
126    
127      DumpReader reader(info_, dumpFilename_);    
128      int nFrames = reader.getNFrames();
# Line 213 | Line 214 | namespace OpenMD {
214            Vector3d vec = j->first->getPos() - j->second->getPos();
215            if (usePeriodicBoundaryConditions_)
216              currentSnapshot_->wrapVector(vec);
217 <          vec.normalize();
217 <          
217 >          vec.normalize();          
218            angle += acos(dot(vec, director)) ;
219          }
220          angle = angle / (sdPairs_.size() * NumericConstant::PI) * 180.0;

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