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

Comparing trunk/src/io/ForceFieldOptions.hpp (file contents):
Revision 834 by chuckv, Fri Dec 30 23:15:59 2005 UTC vs.
Revision 1548 by gezelter, Wed Apr 20 20:14:11 2011 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 __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 57 | Line 57 | namespace oopse {
57		DeclareParameter(DistanceType, std::string);
58		DeclareParameter(EnergyMixingRule, std::string);
59		DeclareParameter(CutoffPolicy, std::string);
60	<	DeclareParameter(EnergyUnitScaling, double);
61	<	DeclareParameter(DistanceUnitScaling, double);
62	<	DeclareParameter(AngleUnitScaling, double);
60	>	DeclareParameter(EnergyUnitScaling, RealType);
61	>	DeclareParameter(MetallicEnergyUnitScaling, RealType);
62	>	DeclareParameter(DistanceUnitScaling, RealType);
63	>	DeclareParameter(AngleUnitScaling, RealType);
64		DeclareParameter(TorsionAngleConvention, std::string);
65	<	DeclareParameter(vdw14scale, double);
66	<	DeclareParameter(electrostatic14scale, double);
67	<	DeclareParameter(dielectric, double);
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();
#	Line 72 | Line 78 | namespace oopse {
78
79		void validateOptions() {
80		CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
81	<	CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
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")));
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		}
#	Line 83 | Line 89 | namespace oopse {
89		bool result;
90		ParamMap::iterator i =parameters_.find(keyword);
91		if (i != parameters_.end()) {
92	<	if(isType<int>(value)){
92	>	if(isInteger(value)){
93		int ival = lexi_cast<int>(value);
94		result = i->second->setData(ival);
95		}
96	<	else if (isType<double>(value)){
97	<	double dval = lexi_cast<double>(value);
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	+
103	+	if (!result) {
104	+	sprintf(painCave.errMsg,
105	+	"Unrecognized data type for keyword: %s = %s\n",
106	+	keyword.c_str(), value.c_str() );
107	+	painCave.isFatal = 1;
108	+	simError();
109	+	}
110		} else {
111		sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
112		painCave.isFatal = 0;

Comparing trunk/src/io/ForceFieldOptions.hpp (property svn:keywords):
Revision 834 by chuckv, Fri Dec 30 23:15:59 2005 UTC vs.
Revision 1548 by gezelter, Wed Apr 20 20:14:11 2011 UTC

#	Line 0 | Line 1
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