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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 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 35 | Line 35
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).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
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);
64 –    NonBondedInteractionType* nbiType = NULL;
66      int nTokens = tokenizer.countTokens();
67      
68      if (nTokens < 3) {
# Line 77 | Line 78 | namespace OpenMD {
78      
79      NonBondedInteractionTypeEnum nbit = getNonBondedInteractionTypeEnum(itype);
80      nTokens -= 3;
81 <    NonBondedInteractionType* interactionType;
81 >    NonBondedInteractionType* interactionType = NULL;
82      
83      //switch is a nightmare to maintain
84      switch(nbit) {
# 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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