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Comparing:
trunk/src/io/MetalNonMetalInteractionsSectionParser.cpp (file contents), Revision 1229 by chuckv, Mon Mar 3 17:14:37 2008 UTC vs.
branches/development/src/io/MetalNonMetalInteractionsSectionParser.cpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 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 47 | Line 47
47		#include "types/RepulsiveMorseInteractionType.hpp"
48		#include "UseTheForce/ForceField.hpp"
49		#include "utils/simError.h"
50	<	namespace oopse {
50	>	namespace OpenMD {
51
52		MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionsSectionParser(ForceFieldOptions& options) : options_(options){
53		setSectionName("MetalNonMetalInteractions");
#	Line 75 | Line 75 | namespace oopse {
75		std::string at2 = tokenizer.nextToken();
76		std::string itype = tokenizer.nextToken();
77
78	<	MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype);
78	>	MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype);
79		nTokens -= 3;
80	<	NonBondedInteractionType* interactionType;
80	>	NonBondedInteractionType* interactionType;
81
82		//switch is a nightmare to maintain
83		switch(nbit) {
84		case MAW :
85	<	if (nTokens < 4) {
86	<	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
87	<	lineNo);
88	<	painCave.isFatal = 1;
89	<	simError();
90	<	} else {
91	<	RealType r_e = tokenizer.nextTokenAsDouble();
92	<	RealType D_e = tokenizer.nextTokenAsDouble();
93	<	RealType beta = tokenizer.nextTokenAsDouble();
94	<	RealType alpha = tokenizer.nextTokenAsDouble();
95	<	interactionType = new MAWInteractionType(D_e, beta, r_e, alpha);
96	<	}
97	<	break;
98	<
85	>	if (nTokens < 5) {
86	>	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
87	>	lineNo);
88	>	painCave.isFatal = 1;
89	>	simError();
90	>	} else {
91	>	RealType r_e = tokenizer.nextTokenAsDouble();
92	>	RealType D_e = tokenizer.nextTokenAsDouble();
93	>	RealType beta = tokenizer.nextTokenAsDouble();
94	>	RealType ca1 = tokenizer.nextTokenAsDouble();
95	>	RealType cb1 = tokenizer.nextTokenAsDouble();
96	>	interactionType = new MAWInteractionType(D_e, beta, r_e, ca1, cb1);
97	>	}
98	>	break;
99	>
100		case ShiftedMorse :
101	<	if (nTokens < 3) {
102	<	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
103	<	lineNo);
104	<	painCave.isFatal = 1;
105	<	simError();
106	<	} else {
107	<	RealType r0 = tokenizer.nextTokenAsDouble();
108	<	RealType D0 = tokenizer.nextTokenAsDouble();
109	<	RealType beta0 = tokenizer.nextTokenAsDouble();
110	<	interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
111	<	}
112	<	break;
101	>	if (nTokens < 3) {
102	>	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
103	>	lineNo);
104	>	painCave.isFatal = 1;
105	>	simError();
106	>	} else {
107	>	RealType r0 = tokenizer.nextTokenAsDouble();
108	>	RealType D0 = tokenizer.nextTokenAsDouble();
109	>	RealType beta0 = tokenizer.nextTokenAsDouble();
110	>	interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
111	>	}
112	>	break;
113
114	<	case RepulsiveMorse :
115	<	if (nTokens < 3) {
116	<	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
117	<	lineNo);
118	<	painCave.isFatal = 1;
119	<	simError();
120	<	} else {
121	<	RealType r0 = tokenizer.nextTokenAsDouble();
122	<	RealType D0 = tokenizer.nextTokenAsDouble();
123	<	RealType beta0 = tokenizer.nextTokenAsDouble();
124	<	interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
125	<	}
126	<	break;
114	>	case RepulsiveMorse :
115	>	if (nTokens < 3) {
116	>	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
117	>	lineNo);
118	>	painCave.isFatal = 1;
119	>	simError();
120	>	} else {
121	>	RealType r0 = tokenizer.nextTokenAsDouble();
122	>	RealType D0 = tokenizer.nextTokenAsDouble();
123	>	RealType beta0 = tokenizer.nextTokenAsDouble();
124	>	interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
125	>	}
126	>	break;
127
128		case LennardJones :
129	<	if (nTokens < 2) {
130	<	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
131	<	lineNo);
132	<	painCave.isFatal = 1;
133	<	simError();
134	<	} else {
135	<	RealType sigma = tokenizer.nextTokenAsDouble();
136	<	RealType epsilon = tokenizer.nextTokenAsDouble();
137	<	interactionType = new LennardJonesInteractionType(sigma, epsilon);
138	<	}
139	<	break;
129	>	if (nTokens < 2) {
130	>	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
131	>	lineNo);
132	>	painCave.isFatal = 1;
133	>	simError();
134	>	} else {
135	>	RealType sigma = tokenizer.nextTokenAsDouble();
136	>	RealType epsilon = tokenizer.nextTokenAsDouble();
137	>	interactionType = new LennardJonesInteractionType(sigma, epsilon);
138	>	}
139	>	break;
140
141		case Unknown :
142		default:
#	Line 161 | Line 162 | namespace oopse {
162		return i == stringToEnumMap_.end() ? Unknown : i->second;
163		}
164
165	<	} //end namespace oopse
165	>	} //end namespace OpenMD
166

Comparing:
trunk/src/io/MetalNonMetalInteractionsSectionParser.cpp (property svn:keywords), Revision 1229 by chuckv, Mon Mar 3 17:14:37 2008 UTC vs.
branches/development/src/io/MetalNonMetalInteractionsSectionParser.cpp (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

#	Line 0 | Line 1
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