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root/OpenMD/trunk/src/nonbonded/SwitchingFunction.cpp
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Comparing:
branches/development/src/nonbonded/SwitchingFunction.cpp (file contents), Revision 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC vs.
trunk/src/nonbonded/SwitchingFunction.cpp (file contents), Revision 1895 by gezelter, Mon Jul 1 21:09:37 2013 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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
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   */
42  
43   #include <cmath>
44   #include <iostream>
45 + #include <cstdio>
46  
47   #include "nonbonded/SwitchingFunction.hpp"
48   #include "utils/simError.h"
# Line 157 | Line 159 | namespace OpenMD {
159        } else {
160          in_switching_region = true;
161          r = sqrt(r2);
162 <        pair<RealType, RealType> result = switchSpline_->getValueAndDerivativeAt(r);
161 <        sw = result.first;
162 <        dswdr = result.second;
162 >        switchSpline_->getValueAndDerivativeAt(r, sw, dswdr);
163        }
164      }
165      return in_switching_region;

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