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

Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 765 by gezelter, Mon Nov 21 22:59:36 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 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	<	#ifndef IO_FORCEFIELDOPTIONS_HPP
44	<	#define IO_FORCEFIELDOPTIONS_HPP
45	<	#include "utils/simError.h"
46	<	#include "utils/ParameterManager.hpp"
47	<	#include "io/ParamConstraint.hpp"
48	<	namespace oopse {
49	<
50	<	class ForceFieldOptions {
51	<	DeclareParameter(MixingRule, std::string);
52	<
53	<	public:
54	<	ForceFieldOptions() {
55	<	DefineOptionalParameter(MixingRule, "arithmetic");
56	<	}
57	<
58	<	ForceFieldOptions(const ForceFieldOptions&);
59	<	ForceFieldOptions& operator = (const ForceFieldOptions&);
60	<
61	<	void validateOptions() {
62	<	CheckParameter(MixingRule, isEqualIgnoreCase(std::string("arithmetic")) || 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
43	>	#ifndef IO_FORCEFIELDOPTIONS_HPP
44	>	#define IO_FORCEFIELDOPTIONS_HPP
45	>	#include "utils/simError.h"
46	>	#include "types/DataHolder.hpp"
47	>	#include "utils/ParameterManager.hpp"
48	>	#include "utils/StringUtils.hpp"
49	>	#include "io/ParamConstraint.hpp"
50	>
51	>	namespace OpenMD {
52	>
53	>	class ForceFieldOptions : public DataHolder {
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	>	DeclareParameter(EAMMixingMethod, std::string);
74	>
75	>	public:
76	>	ForceFieldOptions();
77	>	ForceFieldOptions(const ForceFieldOptions&);
78	>	ForceFieldOptions& operator = (const ForceFieldOptions&);
79	>
80	>	void validateOptions() {
81	>	CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
82	>	CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
83	>	CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
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) {
91	>	bool result;
92	>	ParamMap::iterator i =parameters_.find(keyword);
93	>	if (i != parameters_.end()) {
94	>	if(isInteger(value)){
95	>	int ival = lexi_cast<int>(value);
96	>	result = i->second->setData(ival);
97	>	}
98	>	else if (isType<RealType>(value)){
99	>	RealType dval = lexi_cast<RealType>(value);
100	>	result = i->second->setData(dval);
101	>	} else{
102	>	result = i->second->setData(value);
103	>	}
104	>
105	>	if (!result) {
106	>	sprintf(painCave.errMsg,
107	>	"Unrecognized data type for keyword: %s = %s\n",
108	>	keyword.c_str(), value.c_str() );
109	>	painCave.isFatal = 1;
110	>	simError();
111	>	}
112	>	} else {
113	>	sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
114	>	painCave.isFatal = 0;
115	>	simError();
116	>	}
117	>
118	>	return result;
119	>	}
120	>
121	>	private:
122	>	typedef std::map<std::string, ParameterBase*> ParamMap;
123	>	ParamMap parameters_;
124	>	};
125	>
126	>	}
127	>	#endif

Comparing trunk/src/io/ForceFieldOptions.hpp (property svn:keywords):
Revision 765 by gezelter, Mon Nov 21 22:59:36 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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