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root/OpenMD/trunk/src/applications/hydrodynamics/ApproximationModel.cpp
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Comparing trunk/src/applications/hydrodynamics/ApproximationModel.cpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 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/hydrodynamics/ApproximationModel.hpp"
# Line 83 | Line 84 | namespace OpenMD {
84    
85    bool ApproximationModel::calcHydroPropsAtCR(std::vector<BeadParam>& beads, RealType viscosity, RealType temperature, HydroProp* cr) {
86      
87 <    int nbeads = beads.size();
87 >    unsigned int nbeads = beads.size();
88      DynamicRectMatrix<RealType> B(3*nbeads, 3*nbeads);
89      DynamicRectMatrix<RealType> C(3*nbeads, 3*nbeads);
90      Mat3x3d I;
# Line 120 | Line 121 | namespace OpenMD {
121      
122      //prepare U Matrix relative to arbitrary origin O(0.0, 0.0, 0.0)
123      std::vector<Mat3x3d> U;
124 <    for (int i = 0; i < nbeads; ++i) {
124 >    for (unsigned int i = 0; i < nbeads; ++i) {
125        Mat3x3d currU;
126        currU.setupSkewMat(beads[i].pos);
127        U.push_back(currU);
# Line 151 | Line 152 | namespace OpenMD {
152      }
153  
154      // add the volume correction
155 <    Xiorr += (6.0 * viscosity * volume) * I;    
155 >    Xiorr += (RealType(6.0) * viscosity * volume) * I;    
156      
157      Xiott *= PhysicalConstants::viscoConvert;
158      Xiotr *= PhysicalConstants::viscoConvert;
# Line 256 | Line 257 | namespace OpenMD {
257    
258    bool ApproximationModel::calcHydroPropsAtCD(std::vector<BeadParam>& beads, RealType viscosity, RealType temperature, HydroProp* cd) {
259      
260 <    int nbeads = beads.size();
260 >    unsigned int nbeads = beads.size();
261      DynamicRectMatrix<RealType> B(3*nbeads, 3*nbeads);
262      DynamicRectMatrix<RealType> C(3*nbeads, 3*nbeads);
263      Mat3x3d I;
# Line 293 | Line 294 | namespace OpenMD {
294      
295      //prepare U Matrix relative to arbitrary origin O(0.0, 0.0, 0.0)
296      std::vector<Mat3x3d> U;
297 <    for (int i = 0; i < nbeads; ++i) {
297 >    for (unsigned int i = 0; i < nbeads; ++i) {
298        Mat3x3d currU;
299        currU.setupSkewMat(beads[i].pos);
300        U.push_back(currU);
# Line 323 | Line 324 | namespace OpenMD {
324        }
325      }
326      // add the volume correction here:
327 <    Xirr += (6.0 * viscosity * volume) * I;    
327 >    Xirr += (RealType(6.0) * viscosity * volume) * I;    
328      
329      Xitt *= PhysicalConstants::viscoConvert;
330      Xitr *= PhysicalConstants::viscoConvert;

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