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root/OpenMD/trunk/src/math/Polynomial.hpp

Comparing trunk/src/math/Polynomial.hpp (file contents):
Revision 1358 by gezelter, Thu Aug 13 21:21:51 2009 UTC vs.
Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 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, 24107 (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 273 | Line 274 | namespace oopse {
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 316 | Line 317 | namespace oopse {
317
318		std::vector<complex<Real> > roots;
319		for (int i = 0; i < rank; i++) {
320	<	roots.push_back(complex(reals(i), imags(i)));
320	>	roots.push_back(complex<Real>(reals(i), imags(i)));
321		}
322
323		return roots;
#	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 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;
431	<	break;
431	>
432		case 4: {
433		Real fC4 = getCoefficient(4);
434		Real fC3 = getCoefficient(3);
#	Line 516 | Line 514 | namespace oopse {
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 oopse {
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 oopse {
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	<	ExponentType exponent;
633	<	CoefficientType coefficient;
632	>	int exponent;
633	>	Real coefficient;
634
635		for (i =  p1.begin(); i  != p1.end(); ++i) {
636		exponent = i->first;
#	Line 675 | Line 671 | namespace oopse {
671
672		typedef Polynomial<RealType> DoublePolynomial;
673
674	<	} //end namespace oopse
674	>	} //end namespace OpenMD
675		#endif //MATH_POLYNOMIAL_HPP

Comparing trunk/src/math/Polynomial.hpp (property svn:keywords):
Revision 1358 by gezelter, Thu Aug 13 21:21:51 2009 UTC vs.
Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC

#	Line 0 | Line 1
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