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root/OpenMD/trunk/src/io/NonBondedInteractionsSectionParser.cpp
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Comparing:
branches/development/src/io/NonBondedInteractionsSectionParser.cpp (file contents), Revision 1501 by gezelter, Wed Sep 15 19:32:10 2010 UTC vs.
trunk/src/io/NonBondedInteractionsSectionParser.cpp (file contents), Revision 1793 by gezelter, Fri Aug 31 21:16:10 2012 UTC

# Line 36 | Line 36
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).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "io/NonBondedInteractionsSectionParser.hpp"
44   #include "types/AtomType.hpp"
45 < #include "types/ShiftedMorseInteractionType.hpp"
45 > #include "types/MorseInteractionType.hpp"
46   #include "types/MAWInteractionType.hpp"
47   #include "types/LennardJonesInteractionType.hpp"
48 < #include "types/RepulsiveMorseInteractionType.hpp"
49 < #include "UseTheForce/ForceField.hpp"
48 > #include "types/RepulsivePowerInteractionType.hpp"
49 > #include "brains/ForceField.hpp"
50   #include "utils/simError.h"
51   namespace OpenMD {
52  
# Line 53 | Line 54 | namespace OpenMD {
54      setSectionName("NonBondedInteractions");
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    
64    void NonBondedInteractionsSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
65      StringTokenizer tokenizer(line);
66 <    NonBondedInteractionType* nbiType = NULL;
66 >
67      int nTokens = tokenizer.countTokens();
68      
69      if (nTokens < 3) {
# Line 107 | Line 109 | namespace OpenMD {
109          RealType r0 = tokenizer.nextTokenAsDouble();
110          RealType D0 = tokenizer.nextTokenAsDouble();
111          RealType beta0 = tokenizer.nextTokenAsDouble();
112 <        interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
112 >        interactionType = new MorseInteractionType(D0, beta0, r0, mtShifted);
113        }
114        break;
115        
# Line 121 | Line 123 | namespace OpenMD {
123          RealType r0 = tokenizer.nextTokenAsDouble();
124          RealType D0 = tokenizer.nextTokenAsDouble();
125          RealType beta0 = tokenizer.nextTokenAsDouble();
126 <        interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
126 >        interactionType = new MorseInteractionType(D0, beta0, r0, mtRepulsive);
127        }
128        break;
129        
# Line 137 | Line 139 | namespace OpenMD {
139          interactionType = new LennardJonesInteractionType(sigma, epsilon);
140        }
141        break;
142 +
143 +    case RepulsivePower :
144 +      if (nTokens < 3) {
145 +        sprintf(painCave.errMsg, "NonBondedInteractionsSectionParser 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:

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