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root/OpenMD/branches/development/src/io/ForceFieldOptions.hpp

Comparing:
trunk/src/io/ForceFieldOptions.hpp (file contents), Revision 1293 by chuckv, Sun Sep 14 01:32:26 2008 UTC vs.
branches/development/src/io/ForceFieldOptions.hpp (file contents), Revision 1479 by gezelter, Mon Jul 26 19:00:48 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 IO_FORCEFIELDOPTIONS_HPP
#	Line 45 | Line 45
45		#include "utils/ParameterManager.hpp"
46		#include "utils/StringUtils.hpp"
47		#include "io/ParamConstraint.hpp"
48	<	#define __OOPSE_C
48	>	#define __OPENMD_C
49		#include "UseTheForce/fForceOptions.h"
50
51	<	namespace oopse {
51	>	namespace OpenMD {
52
53		class ForceFieldOptions {
54		DeclareParameter(Name, std::string);
#	Line 70 | Line 70 | namespace oopse {
70		DeclareParameter(electrostatic14scale, RealType);
71		DeclareParameter(GayBerneMu, RealType);
72		DeclareParameter(GayBerneNu, RealType);
73	+	DeclareParameter(EAMMixingMethod, std::string);
74
75		public:
76		ForceFieldOptions();
#	Line 83 | Line 84 | namespace oopse {
84		CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
85		CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
86		CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
87	+	CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
88		}
89
90		bool setData(const std::string& keyword, const std::string& value) {

Comparing:
trunk/src/io/ForceFieldOptions.hpp (property svn:keywords), Revision 1293 by chuckv, Sun Sep 14 01:32:26 2008 UTC vs.
branches/development/src/io/ForceFieldOptions.hpp (property svn:keywords), Revision 1479 by gezelter, Mon Jul 26 19:00:48 2010 UTC

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