# | Line 45 | Line 45 | |
---|---|---|
45 | #include "types/MAWInteractionType.hpp" | |
46 | #include "types/LennardJonesInteractionType.hpp" | |
47 | #include "types/RepulsiveMorseInteractionType.hpp" | |
48 | + | #include "types/RepulsivePowerInteractionType.hpp" |
49 | #include "UseTheForce/ForceField.hpp" | |
50 | #include "utils/simError.h" | |
51 | namespace OpenMD { | |
# | 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 | ||
# | 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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