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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 1536 by gezelter, Wed Jan 5 14:49:05 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).          
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 48 | 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 143 | Line 146 | namespace OpenMD {
146      return;
147    }
148  
149 <  bool SwitchingFunction::getSwitch(const RealType &r2, RealType &sw, RealType &dswdr,
150 <                                    RealType &r) {
149 >  bool SwitchingFunction::getSwitch(const RealType &r2, RealType &sw,
150 >                                    RealType &dswdr, RealType &r) {
151  
152      sw = 1.0;
153      dswdr = 0.0;
# Line 157 | Line 160 | namespace OpenMD {
160        } else {
161          in_switching_region = true;
162          r = sqrt(r2);
163 <        pair<RealType, RealType> result = switchSpline_->getValueAndDerivativeAt(r);
161 <        sw = result.first;
162 <        dswdr = result.second;
163 >        switchSpline_->getValueAndDerivativeAt(r, sw, dswdr);
164        }
165      }
166      return in_switching_region;

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