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root/OpenMD/trunk/src/math/Polynomial.hpp
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Comparing trunk/src/math/Polynomial.hpp (file contents):
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
Revision 1793 by gezelter, Fri Aug 31 21:16:10 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   /**
# Line 273 | Line 274 | namespace OpenMD {
274       * @return the first derivative of this polynomial
275       */
276      PolynomialType & getDerivative() {
277 <      Polynomial<Real> p();
277 >      Polynomial<Real> p;
278        
279        typename Polynomial<Real>::const_iterator i;
280        ExponentType exponent;
# Line 337 | Line 338 | namespace OpenMD {
338          roots.push_back( -fC0 / fC1);
339          return roots;
340        }
340 –        break;      
341        case 2: {
342          Real fC2 = getCoefficient(2);
343          Real fC1 = getCoefficient(1);
# Line 361 | Line 361 | namespace OpenMD {
361            roots.push_back(-fTmp * fC1);  // 1 real root
362          }
363        }
364 <        return roots;
365 <        break;
366 <      
364 >        return roots;        
365        case 3: {
366          Real fC3 = getCoefficient(3);
367          Real fC2 = getCoefficient(2);
# Line 430 | Line 428 | namespace OpenMD {
428          }
429        }
430          return roots;
431 <        break;
431 >
432        case 4: {
433          Real fC4 = getCoefficient(4);
434          Real fC3 = getCoefficient(3);
# Line 516 | Line 514 | namespace OpenMD {
514          }
515        }
516          return roots;
517 <        break;
517 >
518        default: {
519          DynamicRectMatrix<Real> companion = CreateCompanion();
520          JAMA::Eigenvalue<Real> eig(companion);
# Line 530 | Line 528 | namespace OpenMD {
528          }      
529        }
530          return roots;
531 <        break;
532 <      }
535 <
536 <      return roots; // should be empty if you got here
531 >        
532 >      }    
533      }
534 <  
534 >    
535    private:
536          
537      PolynomialPairMap polyPairMap_;
# Line 630 | Line 626 | namespace OpenMD {
626     */
627    template<typename Real>
628    Polynomial<Real> getDerivative(const Polynomial<Real>& p1) {
629 <    Polynomial<Real> p();
629 >    Polynomial<Real> p;
630      
631      typename Polynomial<Real>::const_iterator i;
632      int exponent;

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