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root/OpenMD/trunk/src/io/ForceFieldOptions.hpp

Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 750 by tim, Thu Nov 17 18:35:32 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 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
43	<	#define IO_FORCEFIELDOPTIONS_HPP
44	<	#include "utils/simError.h"
45	<	#include "utils/ParameterManager.hpp"
46	<	#include "io/ParamConstraint.hpp"
47	<	namespace oopse {
48	<
49	<	class ForceFieldOptions {
50	<	DeclareParameter(MixingRule, std::string);
51	<
52	<	public:
53	<	ForceFieldOptions() {
54	<	DefineOptionalParameter(MixingRule, "arthimatic");
55	<	}
56	<
57	<	ForceFieldOptions(const ForceFieldOptions&);
58	<	ForceFieldOptions& operator = (const ForceFieldOptions&);
59	<
60	<	void validateOptions() {
61	<	CheckParameter(MixingRule, isEqualIgnoreCase(std::string("arthimatic")) ||
62	<	isEqualIgnoreCase(std::string("geometric")));
63	<
64	<	}
65	<
66	<	bool setData(const std::string& keyword, const std::string& value);
67	<
68	<	private:
69	<	typedef std::map<std::string, ParameterBase*> ParamMap;
70	<	ParamMap parameters_;
71	<	};
72	<
73	<	}
74	<
75	<	#endif
42	>	#ifndef IO_FORCEFIELDOPTIONS_HPP
43	>	#define IO_FORCEFIELDOPTIONS_HPP
44	>	#include "utils/simError.h"
45	>	#include "utils/ParameterManager.hpp"
46	>	#include "utils/StringUtils.hpp"
47	>	#include "io/ParamConstraint.hpp"
48	>	#define __OPENMD_C
49	>	#include "UseTheForce/fForceOptions.h"
50	>
51	>	namespace OpenMD {
52	>
53	>	class ForceFieldOptions {
54	>	DeclareParameter(Name, std::string);
55	>	DeclareParameter(vdWtype, std::string);
56	>	DeclareParameter(DistanceMixingRule, std::string);
57	>	DeclareParameter(DistanceType, std::string);
58	>	DeclareParameter(EnergyMixingRule, std::string);
59	>	DeclareParameter(CutoffPolicy, std::string);
60	>	DeclareParameter(EnergyUnitScaling, RealType);
61	>	DeclareParameter(MetallicEnergyUnitScaling, RealType);
62	>	DeclareParameter(DistanceUnitScaling, RealType);
63	>	DeclareParameter(AngleUnitScaling, RealType);
64	>	DeclareParameter(TorsionAngleConvention, std::string);
65	>	DeclareParameter(vdw12scale, RealType);
66	>	DeclareParameter(vdw13scale, RealType);
67	>	DeclareParameter(vdw14scale, RealType);
68	>	DeclareParameter(electrostatic12scale, RealType);
69	>	DeclareParameter(electrostatic13scale, RealType);
70	>	DeclareParameter(electrostatic14scale, RealType);
71	>	DeclareParameter(GayBerneMu, RealType);
72	>	DeclareParameter(GayBerneNu, RealType);
73	>
74	>	public:
75	>	ForceFieldOptions();
76	>	ForceFieldOptions(const ForceFieldOptions&);
77	>	ForceFieldOptions& operator = (const ForceFieldOptions&);
78	>
79	>	void validateOptions() {
80	>	CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
81	>	CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
82	>	CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
83	>	CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
84	>	CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180 is trans")) || isEqualIgnoreCase(std::string("0 is trans")));
85	>	CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
86	>	}
87	>
88	>	bool setData(const std::string& keyword, const std::string& value) {
89	>	bool result;
90	>	ParamMap::iterator i =parameters_.find(keyword);
91	>	if (i != parameters_.end()) {
92	>	if(isInteger(value)){
93	>	int ival = lexi_cast<int>(value);
94	>	result = i->second->setData(ival);
95	>	}
96	>	else if (isType<RealType>(value)){
97	>	RealType dval = lexi_cast<RealType>(value);
98	>	result = i->second->setData(dval);
99	>	} else{
100	>	result = i->second->setData(value);
101	>	}
102	>	} else {
103	>	sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
104	>	painCave.isFatal = 0;
105	>	simError();
106	>	}
107	>
108	>	return result;
109	>	}
110	>
111	>	void makeFortranOptions(ForceOptions & fortranForceOptions);
112	>	private:
113	>	typedef std::map<std::string, ParameterBase*> ParamMap;
114	>	ParamMap parameters_;
115	>	};
116	>
117	>	}
118	>	#endif

Comparing trunk/src/io/ForceFieldOptions.hpp (property svn:keywords):
Revision 750 by tim, Thu Nov 17 18:35:32 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

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