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root/OpenMD/branches/development/src/math/Polynomial.hpp

Comparing:
trunk/src/math/Polynomial.hpp (file contents), Revision 1362 by cli2, Tue Sep 8 15:48:33 2009 UTC vs.
branches/development/src/math/Polynomial.hpp (file contents), Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
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, 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		/**
#	Line 57 | Line 58
58		#include "config.h"
59		#include "math/Eigenvalue.hpp"
60
61	<	namespace oopse {
61	>	namespace OpenMD {
62
63		template<typename Real> Real fastpow(Real x, int N) {
64		Real result(1); //or 1.0?
#	Line 158 | Line 159 | namespace oopse {
159		* this Polynomial.
160		* @return the coefficient associated with the given power for
161		* this Polynomial
162	<	* @exponent exponent of any term in this Polynomial
162	>	* @param exponent exponent of any term in this Polynomial
163		*/
164		Real getCoefficient(ExponentType exponent) {
165		iterator i = polyPairMap_.find(exponent);
#	Line 272 | Line 273 | namespace oopse {
273		* Returns the first derivative of this polynomial.
274		* @return the first derivative of this polynomial
275		*/
276	<	PolynomialType & getDerivative() {
277	<	Polynomial<Real> p();
276	>	PolynomialType* getDerivative() {
277	>	Polynomial<Real>* p = new Polynomial<Real>();
278
279		typename Polynomial<Real>::const_iterator i;
280		ExponentType exponent;
#	Line 282 | Line 283 | namespace oopse {
283		for (i =  this->begin(); i  != this->end(); ++i) {
284		exponent = i->first;
285		coefficient = i->second;
286	<	p.setCoefficient(exponent-1, coefficient * exponent);
286	>	p->setCoefficient(exponent-1, coefficient * exponent);
287		}
288
289		return p;
#	Line 337 | Line 338 | namespace oopse {
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 346 | Line 346 | namespace oopse {
346		if (abs(fDiscr) <= fEpsilon) {
347		fDiscr = (Real)0.0;
348		}
349	<
349	>
350		if (fDiscr < (Real)0.0) {  // complex roots only
351		return roots;
352		}
353	<
353	>
354		Real fTmp = ((Real)0.5)/fC2;
355	<
355	>
356		if (fDiscr > (Real)0.0) { // 2 real roots
357		fDiscr = sqrt(fDiscr);
358		roots.push_back(fTmp*(-fC1 - fDiscr));
#	Line 361 | Line 361 | namespace oopse {
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 oopse {
428		}
429		}
430		return roots;
433	–	break;
431		case 4: {
432		Real fC4 = getCoefficient(4);
433		Real fC3 = getCoefficient(3);
#	Line 516 | Line 513 | namespace oopse {
513		}
514		}
515		return roots;
519	–	break;
516		default: {
517		DynamicRectMatrix<Real> companion = CreateCompanion();
518		JAMA::Eigenvalue<Real> eig(companion);
#	Line 530 | Line 526 | namespace oopse {
526		}
527		}
528		return roots;
533	–	break;
529		}
535	–
536	–	return roots; // should be empty if you got here
530		}
531	<
531	>
532		private:
533
534		PolynomialPairMap polyPairMap_;
#	Line 629 | Line 622 | namespace oopse {
622		* @return the first derivative of this polynomial
623		*/
624		template<typename Real>
625	<	Polynomial<Real> getDerivative(const Polynomial<Real>& p1) {
626	<	Polynomial<Real> p();
625	>	Polynomial<Real> * getDerivative(const Polynomial<Real>& p1) {
626	>	Polynomial<Real> * p = new Polynomial<Real>();
627
628		typename Polynomial<Real>::const_iterator i;
629		int exponent;
#	Line 639 | Line 632 | namespace oopse {
632		for (i =  p1.begin(); i  != p1.end(); ++i) {
633		exponent = i->first;
634		coefficient = i->second;
635	<	p.setCoefficient(exponent-1, coefficient * exponent);
635	>	p->setCoefficient(exponent-1, coefficient * exponent);
636		}
637
638		return p;
#	Line 675 | Line 668 | namespace oopse {
668
669		typedef Polynomial<RealType> DoublePolynomial;
670
671	<	} //end namespace oopse
671	>	} //end namespace OpenMD
672		#endif //MATH_POLYNOMIAL_HPP

Comparing:
trunk/src/math/Polynomial.hpp (property svn:keywords), Revision 1362 by cli2, Tue Sep 8 15:48:33 2009 UTC vs.
branches/development/src/math/Polynomial.hpp (property svn:keywords), Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

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