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

Comparing:
trunk/src/io/ForceFieldOptions.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/io/ForceFieldOptions.hpp (file contents), Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC

#	Line 42 | Line 42
42		#ifndef IO_FORCEFIELDOPTIONS_HPP
43		#define IO_FORCEFIELDOPTIONS_HPP
44		#include "utils/simError.h"
45	+	#include "types/DataHolder.hpp"
46		#include "utils/ParameterManager.hpp"
47		#include "utils/StringUtils.hpp"
48		#include "io/ParamConstraint.hpp"
48	–	#define __OPENMD_C
49	–	#include "UseTheForce/fForceOptions.h"
49
50		namespace OpenMD {
51
52	<	class ForceFieldOptions {
52	>	class ForceFieldOptions : public DataHolder {
53		DeclareParameter(Name, std::string);
54		DeclareParameter(vdWtype, std::string);
55		DeclareParameter(DistanceMixingRule, std::string);
#	Line 70 | Line 69 | namespace OpenMD {
69		DeclareParameter(electrostatic14scale, RealType);
70		DeclareParameter(GayBerneMu, RealType);
71		DeclareParameter(GayBerneNu, RealType);
72	+	DeclareParameter(EAMMixingMethod, std::string);
73
74		public:
75		ForceFieldOptions();
#	Line 83 | Line 83 | namespace OpenMD {
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	+	CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
87		}
88
89		bool setData(const std::string& keyword, const std::string& value) {
#	Line 99 | Line 100 | namespace OpenMD {
100		} else{
101		result = i->second->setData(value);
102		}
103	+
104	+	if (!result) {
105	+	sprintf(painCave.errMsg,
106	+	"Unrecognized data type for keyword: %s = %s\n",
107	+	keyword.c_str(), value.c_str() );
108	+	painCave.isFatal = 1;
109	+	simError();
110	+	}
111		} else {
112		sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
113		painCave.isFatal = 0;
#	Line 108 | Line 117 | namespace OpenMD {
117		return result;
118		}
119
111	–	void makeFortranOptions(ForceOptions & fortranForceOptions);
120		private:
121		typedef std::map<std::string, ParameterBase*> ParamMap;
122		ParamMap parameters_;

Comparing:
trunk/src/io/ForceFieldOptions.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/io/ForceFieldOptions.hpp (property svn:keywords), Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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