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root/OpenMD/branches/development/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.
Revision 1664 by gezelter, Tue Nov 22 14:37:41 2011 UTC

# Line 41 | Line 41
41  
42   #include "io/NonBondedInteractionsSectionParser.hpp"
43   #include "types/AtomType.hpp"
44 < #include "types/ShiftedMorseInteractionType.hpp"
44 > #include "types/MorseInteractionType.hpp"
45   #include "types/MAWInteractionType.hpp"
46   #include "types/LennardJonesInteractionType.hpp"
47 < #include "types/RepulsiveMorseInteractionType.hpp"
47 > #include "types/RepulsivePowerInteractionType.hpp"
48   #include "UseTheForce/ForceField.hpp"
49   #include "utils/simError.h"
50   namespace OpenMD {
# Line 53 | Line 53 | namespace OpenMD {
53      setSectionName("NonBondedInteractions");
54      
55      stringToEnumMap_["MAW"] =  MAW;                
56 <    stringToEnumMap_["ShiftedMorse"] =  ShiftedMorse;                                
56 >    stringToEnumMap_["ShiftedMorse"] =  ShiftedMorse;
57      stringToEnumMap_["LennardJones"] = LennardJones;
58      stringToEnumMap_["RepulsiveMorse"] = RepulsiveMorse;
59 +    stringToEnumMap_["RepulsivePower"] = RepulsivePower;
60      
61    }
62    
# Line 107 | Line 108 | namespace OpenMD {
108          RealType r0 = tokenizer.nextTokenAsDouble();
109          RealType D0 = tokenizer.nextTokenAsDouble();
110          RealType beta0 = tokenizer.nextTokenAsDouble();
111 <        interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
111 >        interactionType = new MorseInteractionType(D0, beta0, r0, mtShifted);
112        }
113        break;
114        
# Line 121 | Line 122 | namespace OpenMD {
122          RealType r0 = tokenizer.nextTokenAsDouble();
123          RealType D0 = tokenizer.nextTokenAsDouble();
124          RealType beta0 = tokenizer.nextTokenAsDouble();
125 <        interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
125 >        interactionType = new MorseInteractionType(D0, beta0, r0, mtRepulsive);
126        }
127        break;
128        
# Line 137 | Line 138 | namespace OpenMD {
138          interactionType = new LennardJonesInteractionType(sigma, epsilon);
139        }
140        break;
141 +
142 +    case RepulsivePower :
143 +      if (nTokens < 3) {
144 +        sprintf(painCave.errMsg, "NonBondedInteractionsSectionParser Error: Not enough tokens at line %d\n",
145 +                lineNo);
146 +        painCave.isFatal = 1;
147 +        simError();
148 +      } else {
149 +        RealType sigma = tokenizer.nextTokenAsDouble();
150 +        RealType epsilon = tokenizer.nextTokenAsDouble();
151 +        int nRep = tokenizer.nextTokenAsInt();
152 +        interactionType = new RepulsivePowerInteractionType(sigma, epsilon, nRep);
153 +      }
154 +      break;
155        
156      case Unknown :
157      default:

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