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

Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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, 234107 (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 "types/DataHolder.hpp"
47		#include "utils/ParameterManager.hpp"
48		#include "utils/StringUtils.hpp"
49		#include "io/ParamConstraint.hpp"
48	–	#define __C
49	–	#include "UseTheForce/fForceOptions.h"
50
51	<	namespace oopse {
51	>	namespace OpenMD {
52
53	<	class ForceFieldOptions {
53	>	class ForceFieldOptions : public DataHolder {
54		DeclareParameter(Name, std::string);
55		DeclareParameter(vdWtype, std::string);
56		DeclareParameter(DistanceMixingRule, std::string);
#	Line 58 | Line 58 | namespace oopse {
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);
66	–	DeclareParameter(dielectric, RealType);
71		DeclareParameter(GayBerneMu, RealType);
72		DeclareParameter(GayBerneNu, RealType);
73	+	DeclareParameter(EAMMixingMethod, std::string);
74
75		public:
76		ForceFieldOptions();
#	Line 77 | Line 82 | namespace oopse {
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")));
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;
91	>	bool result(false);
92		ParamMap::iterator i =parameters_.find(keyword);
93		if (i != parameters_.end()) {
94		if(isInteger(value)){
#	Line 95 | Line 101 | namespace oopse {
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;
#	Line 104 | Line 118 | namespace oopse {
118		return result;
119		}
120
107	–	void makeFortranOptions(ForceOptions & fortranForceOptions);
121		private:
122		typedef std::map<std::string, ParameterBase*> ParamMap;
123		ParamMap parameters_;

Comparing trunk/src/io/ForceFieldOptions.hpp (property svn:keywords):
Revision 981 by gezelter, Mon Jun 5 18:24:45 2006 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 0 | Line 1
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