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root/OpenMD/branches/development/src/applications/staticProps/AngleR.cpp
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Comparing branches/development/src/applications/staticProps/AngleR.cpp (file contents):
Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC vs.
Revision 1764 by gezelter, Tue Jul 3 18:32:27 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   /* Calculates Angle(R) for DirectionalAtoms*/
# Line 47 | Line 48
48   #include "utils/NumericConstant.hpp"
49   #include "io/DumpReader.hpp"
50   #include "primitives/Molecule.hpp"
51 + #include "brains/Thermo.hpp"
52   #include <math.h>
53  
54   namespace OpenMD {
# Line 87 | Line 89 | namespace OpenMD {
89        StuntDouble* sd;
90        reader.readFrame(istep);
91        currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
92 <      Vector3d CenterOfMass = info_->getCom();      
92 >      Thermo thermo(info_);
93 >      Vector3d CenterOfMass = thermo.getCom();      
94        
95        
96        if (evaluator_.isDynamic()) {

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