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root/OpenMD/trunk/src/io/MetalNonMetalInteractionsSectionParser.cpp

Comparing trunk/src/io/MetalNonMetalInteractionsSectionParser.cpp (file contents):
Revision 1252 by chuckv, Thu Jun 5 15:53:59 2008 UTC vs.
Revision 1622 by gezelter, Mon Sep 12 21:49:12 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		#include "io/MetalNonMetalInteractionsSectionParser.hpp"
#	Line 44 | Line 44
44		#include "types/ShiftedMorseInteractionType.hpp"
45		#include "types/MAWInteractionType.hpp"
46		#include "types/LennardJonesInteractionType.hpp"
47	+	#include "types/RepulsivePowerInteractionType.hpp"
48		#include "types/RepulsiveMorseInteractionType.hpp"
49		#include "UseTheForce/ForceField.hpp"
50		#include "utils/simError.h"
51	<	namespace oopse {
51	>	namespace OpenMD {
52
53		MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionsSectionParser(ForceFieldOptions& options) : options_(options){
54		setSectionName("MetalNonMetalInteractions");
55
56		stringToEnumMap_["MAW"] =  MAW;
57	<	stringToEnumMap_["ShiftedMorse"] =  ShiftedMorse;
57	>	stringToEnumMap_["ShiftedMorse"] =  ShiftedMorse;
58		stringToEnumMap_["LennardJones"] = LennardJones;
59		stringToEnumMap_["RepulsiveMorse"] = RepulsiveMorse;
60	+	stringToEnumMap_["RepulsivePower"] = RepulsivePower;
61
62		}
63
#	Line 135 | Line 137 | namespace oopse {
137		RealType sigma = tokenizer.nextTokenAsDouble();
138		RealType epsilon = tokenizer.nextTokenAsDouble();
139		interactionType = new LennardJonesInteractionType(sigma, epsilon);
138	–	std::cerr << "Interaction sigma, epsilon: " << sigma << "\t" << epsilon <<std::endl;
140		}
141		break;
142
143	+	case RepulsivePower :
144	+	if (nTokens < 3) {
145	+	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
146	+	lineNo);
147	+	painCave.isFatal = 1;
148	+	simError();
149	+	} else {
150	+	RealType sigma = tokenizer.nextTokenAsDouble();
151	+	RealType epsilon = tokenizer.nextTokenAsDouble();
152	+	int nRep = tokenizer.nextTokenAsInt();
153	+	interactionType = new RepulsivePowerInteractionType(sigma, epsilon, nRep);
154	+	}
155	+	break;
156	+
157		case Unknown :
158		default:
159		sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Unknown Interaction Type at line %d\n",
#	Line 163 | Line 178 | namespace oopse {
178		return i == stringToEnumMap_.end() ? Unknown : i->second;
179		}
180
181	<	} //end namespace oopse
181	>	} //end namespace OpenMD
182

Comparing trunk/src/io/MetalNonMetalInteractionsSectionParser.cpp (property svn:keywords):
Revision 1252 by chuckv, Thu Jun 5 15:53:59 2008 UTC vs.
Revision 1622 by gezelter, Mon Sep 12 21:49:12 2011 UTC

#	Line 0 | Line 1
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