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root/OpenMD/branches/development/src/minimizers/Minimizer.hpp

Comparing:
trunk/src/minimizers/Minimizer.hpp (file contents), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/minimizers/Minimizer.hpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 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]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42	<	#ifndef MINIMIZERS_OOPSEMINIMIZER_HPP
43	<	#define MINIMIZERS_OOPSEMINIMIZER_HPP
42	>	#ifndef MINIMIZERS_MINIMIZER_HPP
43	>	#define MINIMIZERS_MINIMIZER_HPP
44
45		#include <iostream>
46
#	Line 51 | Line 51
51
52		// base class of minimizer
53
54	<	namespace oopse {
54	>	namespace OpenMD {
55
56		/** @todo need refactorying */
57		const int MIN_LSERROR = -1;
#	Line 131 | Line 131 | namespace oopse {
131		std::vector<RealType> getGrad() {  return curG;  }
132		void setGrad(std::vector<RealType>& g) {  curG = g;  }
133
134	<	//interal function to evaluate the energy and gradient in OOPSE
134	>	//interal function to evaluate the energy and gradient in OpenMD
135		void calcEnergyGradient(std::vector<RealType>& x,  std::vector<RealType>& grad, RealType&
136		energy, int& status);
137

Comparing:
trunk/src/minimizers/Minimizer.hpp (property svn:keywords), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/minimizers/Minimizer.hpp (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

#	Line 0 | Line 1
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