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

Comparing trunk/src/io/MetalNonMetalInteractionsSectionParser.cpp (file contents):
Revision 1229 by chuckv, Mon Mar 3 17:14:37 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 75 | Line 77 | namespace oopse {
77		std::string at2 = tokenizer.nextToken();
78		std::string itype = tokenizer.nextToken();
79
80	<	MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype);
80	>	MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype);
81		nTokens -= 3;
82	<	NonBondedInteractionType* interactionType;
82	>	NonBondedInteractionType* interactionType;
83
84		//switch is a nightmare to maintain
85		switch(nbit) {
86		case MAW :
87	<	if (nTokens < 4) {
88	<	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
89	<	lineNo);
90	<	painCave.isFatal = 1;
91	<	simError();
92	<	} else {
93	<	RealType r_e = tokenizer.nextTokenAsDouble();
94	<	RealType D_e = tokenizer.nextTokenAsDouble();
95	<	RealType beta = tokenizer.nextTokenAsDouble();
96	<	RealType alpha = tokenizer.nextTokenAsDouble();
97	<	interactionType = new MAWInteractionType(D_e, beta, r_e, alpha);
98	<	}
99	<	break;
100	<
87	>	if (nTokens < 5) {
88	>	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
89	>	lineNo);
90	>	painCave.isFatal = 1;
91	>	simError();
92	>	} else {
93	>	RealType r_e = tokenizer.nextTokenAsDouble();
94	>	RealType D_e = tokenizer.nextTokenAsDouble();
95	>	RealType beta = tokenizer.nextTokenAsDouble();
96	>	RealType ca1 = tokenizer.nextTokenAsDouble();
97	>	RealType cb1 = tokenizer.nextTokenAsDouble();
98	>	interactionType = new MAWInteractionType(D_e, beta, r_e, ca1, cb1);
99	>	}
100	>	break;
101	>
102		case ShiftedMorse :
103	<	if (nTokens < 3) {
104	<	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
105	<	lineNo);
106	<	painCave.isFatal = 1;
107	<	simError();
108	<	} else {
109	<	RealType r0 = tokenizer.nextTokenAsDouble();
110	<	RealType D0 = tokenizer.nextTokenAsDouble();
111	<	RealType beta0 = tokenizer.nextTokenAsDouble();
112	<	interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
113	<	}
114	<	break;
103	>	if (nTokens < 3) {
104	>	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
105	>	lineNo);
106	>	painCave.isFatal = 1;
107	>	simError();
108	>	} else {
109	>	RealType r0 = tokenizer.nextTokenAsDouble();
110	>	RealType D0 = tokenizer.nextTokenAsDouble();
111	>	RealType beta0 = tokenizer.nextTokenAsDouble();
112	>	interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
113	>	}
114	>	break;
115
116	<	case RepulsiveMorse :
117	<	if (nTokens < 3) {
118	<	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
119	<	lineNo);
120	<	painCave.isFatal = 1;
121	<	simError();
122	<	} else {
123	<	RealType r0 = tokenizer.nextTokenAsDouble();
124	<	RealType D0 = tokenizer.nextTokenAsDouble();
125	<	RealType beta0 = tokenizer.nextTokenAsDouble();
126	<	interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
127	<	}
128	<	break;
116	>	case RepulsiveMorse :
117	>	if (nTokens < 3) {
118	>	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
119	>	lineNo);
120	>	painCave.isFatal = 1;
121	>	simError();
122	>	} else {
123	>	RealType r0 = tokenizer.nextTokenAsDouble();
124	>	RealType D0 = tokenizer.nextTokenAsDouble();
125	>	RealType beta0 = tokenizer.nextTokenAsDouble();
126	>	interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
127	>	}
128	>	break;
129
130		case LennardJones :
131	<	if (nTokens < 2) {
132	<	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
133	<	lineNo);
134	<	painCave.isFatal = 1;
135	<	simError();
136	<	} else {
137	<	RealType sigma = tokenizer.nextTokenAsDouble();
138	<	RealType epsilon = tokenizer.nextTokenAsDouble();
139	<	interactionType = new LennardJonesInteractionType(sigma, epsilon);
140	<	}
141	<	break;
131	>	if (nTokens < 2) {
132	>	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
133	>	lineNo);
134	>	painCave.isFatal = 1;
135	>	simError();
136	>	} else {
137	>	RealType sigma = tokenizer.nextTokenAsDouble();
138	>	RealType epsilon = tokenizer.nextTokenAsDouble();
139	>	interactionType = new LennardJonesInteractionType(sigma, epsilon);
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 161 | 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 1229 by chuckv, Mon Mar 3 17:14:37 2008 UTC vs.
Revision 1622 by gezelter, Mon Sep 12 21:49:12 2011 UTC

#	Line 0 | Line 1
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