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Comparing trunk/src/io/MetalNonMetalInteractionsSectionParser.cpp (file contents):
Revision 1254 by chuckv, Fri Jun 6 15:55:54 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 138 | Line 140 | namespace oopse {
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 162 | 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 1254 by chuckv, Fri Jun 6 15:55:54 2008 UTC vs.
Revision 1622 by gezelter, Mon Sep 12 21:49:12 2011 UTC

# Line 0 | Line 1
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