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root/OpenMD/trunk/src/nonbonded/SwitchingFunction.cpp
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branches/development/src/nonbonded/SwitchingFunction.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
trunk/src/nonbonded/SwitchingFunction.cpp (file contents), Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 50 | Line 50 | namespace OpenMD {
50   using namespace std;
51   namespace OpenMD {
52  
53 <  SwitchingFunction::SwitchingFunction() : np_(150), haveSpline_(false),
54 <                                           isCubic_(true), functionType_(cubic) {
53 >  SwitchingFunction::SwitchingFunction() : functionType_(cubic),
54 >                                           haveSpline_(false), isCubic_(true),
55 >                                           np_(150) {
56      switchSpline_ = new CubicSpline();
57    }
58  
# Line 159 | Line 160 | namespace OpenMD {
160        } else {
161          in_switching_region = true;
162          r = sqrt(r2);
163 <        pair<RealType, RealType> result = switchSpline_->getValueAndDerivativeAt(r);
163 <        sw = result.first;
164 <        dswdr = result.second;
163 >        switchSpline_->getValueAndDerivativeAt(r, sw, dswdr);
164        }
165      }
166      return in_switching_region;

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