ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/nonbonded/SwitchingFunction.cpp
(Generate patch)

Comparing branches/development/src/nonbonded/SwitchingFunction.cpp (file contents):
Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC vs.
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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 <cmath>
44 + #include <iostream>
45 + #include <cstdio>
46  
47   #include "nonbonded/SwitchingFunction.hpp"
48   #include "utils/simError.h"
# Line 48 | Line 51 | namespace OpenMD {
51   namespace OpenMD {
52  
53    SwitchingFunction::SwitchingFunction() : np_(150), haveSpline_(false),
54 <                                           isCubic_(true), functionType_(cubic) {}
54 >                                           isCubic_(true), functionType_(cubic) {
55 >    switchSpline_ = new CubicSpline();
56 >  }
57  
58    void SwitchingFunction::setSwitchType(SwitchingFunctionType sft) {
59      if ((sft == fifth_order_poly) || (sft == cubic)) {
60        if (haveSpline_) {
61          delete switchSpline_;
62 +        switchSpline_ = new CubicSpline();
63          setSwitch(rin_, rout_);
64        }
65      } else {
# Line 102 | Line 108 | namespace OpenMD {
108      }
109      
110      // setup r -> sw lookup spline
105 –    CubicSpline* switchSpline_ = new CubicSpline();
111      if (functionType_ == fifth_order_poly) {
112        isCubic_ = false;
113        RealType c0 = 1.0;
# Line 140 | Line 145 | namespace OpenMD {
145      return;
146    }
147  
148 <  bool SwitchingFunction::getSwitch(RealType r2, RealType sw, RealType dswdr,
149 <                                    RealType r) {
148 >  bool SwitchingFunction::getSwitch(const RealType &r2, RealType &sw,
149 >                                    RealType &dswdr, RealType &r) {
150 >
151      sw = 1.0;
152      dswdr = 0.0;
153 +
154      bool in_switching_region = false;
155  
156      if (r2 > rin2_) {
157        if (r2 > rout2_) {
158          sw = 0.0;
152 –        dswdr = 0.0;
153 –        return in_switching_region;
159        } else {
160          in_switching_region = true;
161          r = sqrt(r2);
162          pair<RealType, RealType> result = switchSpline_->getValueAndDerivativeAt(r);
163          sw = result.first;
164          dswdr = result.second;
160 –        return in_switching_region;
165        }
162 –    } else {
163 –      return in_switching_region;
166      }
167 +    return in_switching_region;
168    }
169   }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines